diff --git a/app.py b/app.py index 0868a95ef6b9912dea9f782671cc78fd83c929e4..0a6091944a1a9e5c72f5662ba3bdcb03409f77e4 100644 --- a/app.py +++ b/app.py @@ -43,7 +43,7 @@ def load_input_data(file: TextIOWrapper) -> pd.DataFrame: df = read_table(file.name) string_cols = list(df.select_dtypes(exclude=[np.number])) df = gr.Dataframe(value=df, visible=True) - return df, gr.Dropdown(choices=string_cols, interactive=True) + return df, gr.Dropdown(choices=string_cols, interactive=True, value=string_cols[0]) def _clean_split_input(strings: str) -> List[str]: @@ -95,7 +95,7 @@ def predict_one( prediction_df = convert_one( strings=strings, input_representation=input_representation, - output_representation=['id', 'pubhem_name', 'pubchem_id', 'smiles', 'inchikey', "mwt", "clogp"], + output_representation=['id', 'pubchem_name', 'pubchem_id', 'smiles', 'inchikey', "mwt", "clogp"], ) species_to_predict = cast(predict, to=list) prediction_cols = [] @@ -125,8 +125,14 @@ def predict_one( this_col = f"{species}: predicted MIC (µM)" prediction_df[this_col] = np.power(10., -prediction) * 1e6 prediction_cols.append(this_col) + this_col = f"{species}: predicted MIC (µg / mL)" + prediction_df[this_col] = np.power(10., -prediction) * 1e3 * prediction_df["mwt"] + prediction_cols.append(this_col) for extra_metric in extra_metrics: + message = f"Calculating {extra_metric} for species: {species}" + print_err(message) + gr.Info(message, duration=10) # this_modelbox._input_training_data = this_modelbox._input_training_data.remove_columns([this_modelbox._in_key]) this_col = f"{species}: {extra_metric}" prediction_cols.append(this_col) @@ -143,7 +149,7 @@ def predict_one( prediction_df[this_col] = this_extra[this_extra.column_names[-1]] return gr.DataFrame( - prediction_df[['id', 'pubhem_name', 'pubhem_id'] + prediction_cols + ['smiles', 'inchikey', "mwt", "clogp"]], + prediction_df[['id', 'pubchem_name', 'pubchem_id'] + prediction_cols + ['smiles', 'inchikey', "mwt", "clogp"]], visible=True ) @@ -352,13 +358,13 @@ with gr.Blocks() as demo: label="Download predictions", visible=False, ) - with gr.Row(): - output_line = gr.DataFrame( - label="Predictions", - interactive=False, - visible=False, - ) - drawing = gr.Image(label="Chemical structures") + # with gr.Row(): + output_line = gr.DataFrame( + label="Predictions", + interactive=False, + visible=False, + ) + drawing = gr.Image(label="Chemical structures") gr.on( [ input_line.submit, @@ -386,7 +392,7 @@ with gr.Blocks() as demo: outputs=download_single ) - with gr.Tab("Convert a file (max. 1000 rows)"): + with gr.Tab("Predict on structures from a file (max. 1000 rows)"): input_file = gr.File( label="Upload a table of chemical compounds here", file_types=[".xlsx", ".csv", ".tsv", ".txt"], @@ -395,6 +401,7 @@ with gr.Blocks() as demo: input_column = gr.Dropdown( label="Input column name", choices=[], + allow_custom_value=True, ) input_format = gr.Dropdown( label="Input string format", @@ -414,6 +421,16 @@ with gr.Blocks() as 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SULFATE,Active +0.0483815,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,NADIFLOXACIN,Active +0.048444,CC[Hg]Sc1ccccc1C(=O)[O-].[Na+],THIMEROSAL,Active +0.0485235,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,CEFTIBUTEN,Active +0.04856,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,ORBIFLOXACIN,Active +0.0489455,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,DONEPEZIL HYDROCHLORIDE,Active +0.049038,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,ENOXACIN,Active +0.049089,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,CEFACLOR,Active +0.049107,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,DIMENHYDRINATE,Active +0.049189,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,CEFDITORIN PIVOXIL,Active +0.0493065,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,BUSPIRONE HYDROCHLORIDE,Active +0.0493745,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+],CEFTRIAXONE SODIUM TRIHYDRATE,Active 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+0.0528565,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+],COLISTIMETHATE SODIUM,Active +0.053435,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,CICLOPIROX OLAMINE,Active +0.053733,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CINOXACIN,Active +0.0541995,O=[N+]([O-])c1ccc(O)c2ncccc12,NITROXOLINE,Active +0.0543775,CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-],BENZALKONIUM CHLORIDE HYDRATE,Active +0.0546065,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,METHACYCLINE HYDROCHLORIDE,Active +0.0546435,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,HEXACHLOROPHENE,Active +0.0564305,CC(=O)O[Hg]c1ccccc1,PHENYLMERCURIC ACETATE,Active +0.0564945,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl,DEMECLOCYCLINE HYDROCHLORIDE,Active +0.0572295,CC(=O)Oc1ccc(Cl)c2cccnc12,CHLOROACETOXYQUINOLINE,Active +0.057815,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12.Cl,OXYTETRACYCLINE,Active +0.059482,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,CHLORTETRACYCLINE HYDROCHLORIDE,Active +0.059537,CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl,DOXYCYCLINE HYDROCHLORIDE,Active +0.0626285,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O.Cl,MINOCYCLINE HYDROCHLORIDE,Active +0.0643395,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],Active +0.0688215,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21.[Na+],CEFOXITIN SODIUM,Active +0.071299,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],CETYLPYRIDINIUM CHLORIDE,Active +0.0718695,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,RIFAPENTINE,Active +0.0724155,CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1.Cl,CEFCAPENE PIVOXIL HYDROCHLORIDE,Active +0.077718,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,RIFAMPIN,Active +0.0925355,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,TOSUFLOXACIN TOLUENESULFONATE HYDRATE,Active +0.093284,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],CETALKONIUM CHLORIDE,Active +0.0985545,O=S(=O)(O)O.Oc1cccc2cccnc12,OXYQUINOLINE HEMISULFATE,Active +0.11102,Oc1c(Cl)cc(Cl)c2cccnc12,CHLOROXINE,Active +0.20171,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,BITHIONOL,Inactive +0.206035,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,CYCLOHEXIMIDE,Inactive +0.261305,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,SERTRALINE HYDROCHLORIDE,Inactive +0.263095,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],AZLOCILLIN SODIUM,Inactive +0.2847,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,ETHACRIDINE LACTATE,Inactive +0.300125,O=C(O)C=CC(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,QUETIAPINE FUMARATE,Inactive +0.302435,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,PRANOPROFEN,Inactive +0.30302,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,MEFLOQUINE HYDROCHLORIDE,Inactive +0.30716,CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,BIAPENEM,Inactive +0.32751,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,PENTETIC ACID,Inactive +0.358025,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,SULBACTAM,Inactive +0.365255,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],CEFAMANDOLE NAFATE,Inactive +0.37493,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,THIAMPHENICOL,Inactive +0.37936,Oc1c(Br)cc(Br)c2cccnc12,BROXYQUINOLINE,Inactive +0.38201,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,HEXETIDINE,Inactive +0.38518,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,KITASAMYCINS [A1 shown],Inactive +0.387015,CN(C)N=Nc1[nH]cnc1C(N)=O,DACARBAZINE,Inactive +0.394435,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,ERYTHROMYCIN,Inactive +0.3982,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,DICHLOROPHEN,Inactive +0.41174,CCN(CC)C(=S)SSC(=S)N(CC)CC,DISULFIRAM,Inactive +0.42104,Oc1ccc(Cl)c2cccnc12,CLOXYQUIN,Inactive +0.433495,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,DIRITHROMYCIN,Inactive +0.433905,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,SULOCTIDIL,Inactive +0.440705,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,ARTEMETHER,Inactive +0.46268,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,CARMOFUR,Inactive +0.46333,Oc1c(I)cc(Cl)c2cccnc12,CLIOQUINOL,Inactive +0.46338,Cc1cc(O)cc(C)c1Cl,CHLOROXYLENOL,Inactive +0.47322,CCCCCCc1ccc(O)cc1O,HEXYLRESORCINOL,Inactive +0.47461,O=c1[nH]cc(F)c(=O)[nH]1,FLUOROURACIL,Inactive +0.476895,Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,PROFLAVINE HEMISULFATE,Inactive +0.51846,CN(C)C(=S)SSC(=S)N(C)C,THIRAM,Inactive +0.5204,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)C=CC(=O)O,PERHEXILINE MALEATE,Inactive +0.525515,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,NITAZOXANIDE,Inactive +0.5259,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,MUPIROCIN,Inactive +0.528455,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,BROXALDINE,Inactive +0.530845,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O,CARVEDILOL PHOSPHATE,Inactive +0.5337,O=C(Nc1ccccc1)c1ccccc1O,SALICYLANILIDE,Inactive +0.53576,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,CLARITHROMYCIN,Inactive +0.541395,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,FLUDARABINE PHOSPHATE,Inactive +0.54387,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,CHLORMIDAZOLE,Inactive +0.55068,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,CEFPODOXIME PROXETIL,Inactive +0.55934,CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,CHLORAMPHENICOL PALMITATE,Inactive +0.5648,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,OXYCLOZANIDE,Inactive +0.565745,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,ARTEMISININ,Inactive +0.57424,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],CARBADOX,Inactive +0.5745,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,FURALTADONE,Inactive +0.575325,IC(I)I,IODOFORM,Inactive +0.576135,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],PENICILLIN G POTASSIUM,Inactive +0.579685,O=S(=O)([O-])c1cc(I)c(O)c2ncccc12.[Na+],CHINIOFON,Inactive +0.591485,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,ACRISORCIN,Inactive +0.59763,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],PENICILLIN V POTASSIUM,Inactive +0.60346,S=C=NCc1ccccc1,BENZYL ISOTHIOCYANATE,Inactive +0.609115,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,DIDANOSINE,Inactive +0.609345,Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,ROBENIDINE HYDROCHLORIDE,Inactive +0.613215,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(=NOCOCCOC)C(C)C(O)C1(C)O,ROXITHROMYCIN,Inactive +0.627015,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],DEQUALINIUM CHLORIDE,Inactive +0.63414,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1,CEFALONIUM,Inactive +0.637235,CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,ARTENIMOL,Inactive +0.639055,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],SANGUINARIUM CHLORIDE,Inactive +0.642465,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TAMOXIFEN CITRATE,Inactive +0.64336,CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,METITEPINE MESYLATE,Inactive +0.64365,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,CLOSANTEL,Inactive +0.645315,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,RIBAVIRIN,Inactive +0.646525,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,TANNIC ACID,Inactive +0.65067,O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+],ANTIMONY POTASSIUM TARTRATE TRIHYDRATE,Inactive +0.658745,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-],ACRIFLAVINIUM HYDROCHLORIDE,Inactive +0.663605,O=C(O)C(S)C(S)C(=O)O,SUCCIMER,Inactive +0.664805,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,ERYTHROMYCIN STEARATE,Inactive +0.665335,CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,ETHANOLAMINE OLEATE,Inactive +0.6658,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,DIETHYLSTILBESTROL,Inactive +0.67693,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,STREPTOZOSIN,Inactive +0.68552,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1.Cl,DAPOXETINE HYDROCHLORIDE,Inactive +0.696955,CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2,LOBARIC ACID,Inactive +0.69733,COc1c2ccccc2nc2occc12,DICTAMNINE,Inactive +0.699225,O=c1[nH]c2cc(Cl)ccc2o1,CHLORZOXAZONE,Inactive +0.700995,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,LINEZOLID,Inactive +0.70124,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+],NOVOBIOCIN SODIUM,Inactive +0.708945,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,ERYTHROMYCIN ETHYLSUCCINATE,Inactive +0.70955,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,TRIFLUPROMAZINE HYDROCHLORIDE,Inactive +0.715915,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,HEXESTROL,Inactive +0.716155,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,HAEMATOXYLIN,Inactive +0.71668,COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl,PUROMYCIN DIHYDROCHLORIDE,Inactive +0.71961,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,DIFLUNISAL,Inactive +0.719915,C=CC(C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C,LARIXOL ACETATE,Inactive +0.721755,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TOREMIFENE CITRATE,Inactive +0.722265,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,DOCETAXEL,Inactive +0.728045,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.Cl,CHLORPROTHIXENE HYDROCHLORIDE,Inactive +0.729025,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+],"SALINOMYCIN, SODIUM" +0.73151,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,LAMOTRIGINE,Inactive +0.73676,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,HEDERAGENIN,Inactive +0.73824,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,PENTACHLOROPHENOL,Inactive +0.73928,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,ISOCONAZOLE NITRATE,Inactive +0.73998,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,ESCIN,Inactive +0.7415,CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.[Na+],MONTELUKAST SODIUM,Inactive +0.745215,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,UTILIN,Inactive +0.74555,COc1cc(O)cc(O)c1C(=O)c1ccccc1,ISOCOTOIN,Inactive +0.745775,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],SODIUM TETRADECYL SULFATE,Inactive +0.75269,Nc1nc2cc(Cl)ccc2o1,ZOXAZOLAMINE,Inactive +0.75414,Cc1cc(O)ccc1Cl,CHLOROCRESOL,Inactive +0.75751,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,LEUCODIN,Inactive +0.75754,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,BACITRACIN,Inactive +0.75794,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,DACTINOMYCIN,Inactive +0.758215,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,CADIN-4-EN-10-OL,Inactive +0.759105,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,BEXAROTENE,Inactive +0.76077,CC1=CC(=O)c2c(O)cccc2C1=O,PLUMBAGIN,Inactive +0.761115,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl,ETHAVERINE HYDROCHLORIDE,Inactive +0.76286,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,TRIPELENNAMINE CITRATE,Inactive +0.764145,Oc1ccc2ccccc2c1,beta-NAPHTHOL,Inactive +0.765325,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,NITRENDIPINE,Inactive +0.768655,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,CHLORPROMAZINE HYDROCHLORIDE,Inactive +0.7697,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,ABAMECTIN (avermectin B1a shown),Inactive +0.772455,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,RETUSIN,Inactive +0.772965,C=C(C)C1CC=C(C(=O)O)CC1,PERILLIC ACID (-),Inactive +0.77363,CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1,ARTHONIOIC ACID,Inactive +0.77385,COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1,"5,2'-DIMETHOXYFLAVONE" +0.774075,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,CLOFOCTOL,Inactive +0.779385,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,ESTRIOL TRIPROPIONATE,Inactive +0.779595,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,RIBOSTAMYCIN SULFATE,Inactive +0.78103,O=C(O)CC[N+](=O)[O-],BOVINOCIDIN,Inactive +0.78418,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,PYRIMETHAMINE,Inactive +0.786255,CC1=CC(=O)c2ccccc2C1=O,MENADIONE,Inactive +0.78634,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O,GENTAMICIN SULFATE,Inactive +0.78665,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,DOXYLAMINE SUCCINATE,Inactive +0.79133,O=C1C=CC(=O)c2c(O)cccc21,JUGLONE,Inactive +0.792665,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,AMOXAPINE,Inactive +0.794655,COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2,ISOROTENONE,Inactive +0.795055,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CANDESARTAN CILEXTIL,Inactive +0.795585,COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,PTEROSTILBENE,Inactive +0.79581,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,LAPACHOL,Inactive +0.796725,COc1cc(C)c(C=CC=CC=CC=CC(=O)O)c(C)c1C,ACITRETIN,Inactive +0.79686,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,ENILCONAZOLE SULFATE,Inactive +0.79701,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1.[Na+],CEPHAPIRIN SODIUM,Inactive +0.797315,CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,RITONAVIR,Inactive +0.79732,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,AMISULPRIDE,Inactive +0.797455,CC1(C)C(=O)C=CC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,DEACETYLGEDUNIN,Inactive +0.799835,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,NAFTOPIDIL,Inactive +0.80021,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,CARVEDILOL,Inactive +0.800635,C#CCCCCCCCCCCCC(O)CC(O)CO,AVOCADYNE,Inactive +0.801255,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,EPIGALLOCATECHIN-3-MONOGALLATE,Inactive +0.80158,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"2,4-DINITROPHENOL" +0.8023,COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1,"2',4'-DIHYDROXY-4-METHOXYCHALCONE" +0.802425,CNc1ccccc1C(=O)O,N-METHYLANTHRANILIC ACID,Inactive +0.804,CC(C)C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)C=CC(=O)O,FESOTERODINE FUMARATE,Inactive +0.804295,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,ETHOPROPAZINE HYDROCHLORIDE,Inactive +0.804465,COc1c2ccoc2c(OC)c2oc(=O)ccc12,ISOPIMPINELLIN,Inactive +0.80537,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,TRIAMTERENE,Inactive +0.806475,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,alpha-MANGOSTIN,Inactive +0.80708,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,CHLOROTHALONIL,Inactive +0.80759,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,STAVUDINE,Inactive +0.80824,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,DICLAZURIL,Inactive +0.80947,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,CLINDAMYCIN HYDROCHLORIDE,Inactive +0.81145,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,CELECOXIB,Inactive +0.8116,COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O,ALPINETIN METHYL ETHER,Inactive +0.81374,O=C(OCc1ccccc1)c1cccnc1,BENZYL NICOTINATE,Inactive +0.81548,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,BENFLUOREX HYDROCHLORIDE,Inactive +0.81555,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,METHOPRENE (S),Inactive +0.81568,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.O,ENTECAVIR MONOHYDRATE,Inactive +0.81703,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,ETHINYL ESTRADIOL,Inactive +0.819255,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,SPIRAMYCIN,Inactive +0.81989,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,TRICLABENDAZOLE,Inactive +0.820225,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,CYCLOBENZAPRINE HYDROCHLORIDE,Inactive +0.82088,O=C(O)Cc1ccc(-c2ccccc2)cc1,FELBINAC,Inactive +0.8212,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,MUNDULONE,Inactive +0.822145,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,LITHOCHOLIC ACID,Inactive +0.82224,S=c1[nH]cnc2nc[nH]c12,MERCAPTOPURINE,Inactive +0.82298,O=C(C=Cc1ccccc1)c1ccc(O)cc1,4'-HYDROXYCHALCONE,Inactive +0.82304,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,TOLVAPTAN,Inactive +0.82357,CNCC(O)c1ccc(O)cc1,OXEDRINE,Inactive +0.824765,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,FISETIN,Inactive +0.825695,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,SULFAMERAZINE,Inactive +0.827585,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,ORLISTAT,Inactive +0.828735,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,LUPEOL ACETATE,Inactive +0.83124,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,FEBUXOSTAT,Inactive +0.83165,N=C(N)NOCCC(N)C(=O)O,CANAVANINE,Inactive +0.83173,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,IOPANIC ACID,Inactive +0.832055,c1ccc2c(c1)[nH]c1cnccc12,NORHARMAN,Inactive +0.83209,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,"BETAMETHASONE 17,21-DIPROPIONATE" +0.83218,N=C1NC(=O)N2CC12,IMEXON,Inactive +0.83225,CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,TRIACETYLRESVERATROL,Inactive +0.83238,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl,BROMHEXINE HYDROCHLORIDE,Inactive +0.83375,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,NOBILETIN,Inactive +0.83381,O=C(O)CCCCCCCCCCCCC1C=CCC1,CHAULMOOGRIC ACID,Inactive +0.83559,O=C(O)CCc1nc2ccccc2[nH]1,PROCODAZOLE,Inactive +0.835605,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,ZOLPIDEM,Inactive +0.836055,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O,PRIMAQUINE PHOSPHATE,Inactive +0.83703,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,PROMETHAZINE HYDROCHLORIDE,Inactive +0.83715,O=C([O-])CCCc1ccccc1.[Na+],SODIUM PHENYLBUTYRATE,Inactive +0.83938,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=S(=O)(O)O,PHYSOSTIGMINE SULFATE,Inactive +0.83942,COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,"DEOXYSAPPANONE B 7,4'-DIMETHYL ETHER" +0.839945,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,ELLAGIC ACID,Inactive +0.840415,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl,PROPARACAINE HYDROCHLORIDE,Inactive +0.84095,CC(=O)C1C(=O)C=C(C)OC1=O,DEHYDROACETIC ACID,Inactive +0.841655,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,BAZEDOXIFENE ACETATE,Inactive +0.842675,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,SYMCLOSENE,Inactive +0.842975,COc1c(O)cccc1O,2-METHOXYRESORCINOL,Inactive +0.843745,CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,REPAGLINIDE,Inactive +0.84396,CC(C)CCCC(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C,5alpha-CHOLESTAN-3beta-OL-6-ONE,Inactive +0.844185,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O,PROCHLORPERAZINE EDISYLATE,Inactive +0.844415,Cl.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,PAROXETINE HYDROCHLORIDE,Inactive +0.844485,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,CEPHARANTHINE,Inactive +0.84639,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,SELAMECTIN,Inactive +0.84644,COc1cc(C=CC(=O)O)ccc1O,FERULIC ACID,Inactive +0.847215,CCC(c1cccc(O)c1)C(C)CN(C)C.Cl,TAPENTADOL HYDROCHLORIDE,Inactive +0.8474,CC(C)NCC(O)c1cc(O)cc(O)c1,METAPROTERENOL,Inactive +0.8475,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,AVOCADYNE ACETATE,Inactive +0.84858,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],NISOLDIPINE,Inactive +0.84859,CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,ANTIMYCIN A (A1 shown),Inactive +0.84896,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,TEMAZEPAM,Inactive +0.849005,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)C=C2,DURMILLONE,Inactive +0.849105,COc1cccc(C(=O)c2ccccc2)c1,CEAROIN 3-METHYL ETHER,Inactive +0.84944,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,MITOTANE,Inactive +0.849795,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,GLAFENINE,Inactive +0.84986,Cl.NC(Cc1ccc(O)cc1)C(=O)O,TYROSINE HYDROCHLORIDE,Inactive +0.850465,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,TOPIRAMATE,Inactive +0.85073,COc1ccc2c(=O)ccoc2c1,7-METHOXYCHROMONE,Inactive +0.850795,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,PUERARIN,Inactive +0.850925,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O.Cl,MOEXIPRIL HYDROCHLORIDE,Inactive +0.851105,CCCCC(CC)COC(=O)c1ccccc1O,OCTISALATE,Inactive +0.851635,COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,"5,7 +0.851995,CC1=CC2C(CC1=O)C2(C)C,2-CARENE-3-ONE,Inactive +0.852385,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,LORATADINE,Inactive +0.85251,O=C(O)c1ccc2c(c1)OCO2,PIPERONYLIC ACID,Inactive +0.85312,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],THIOPENTAL SODIUM,Inactive +0.85529,CC(O)(CC(=O)O)CC(=O)O,MEGLUTOL,Inactive +0.85563,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,SULFAPHENAZOLE,Inactive +0.85613,COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,ANGOLENSIN (R),Inactive +0.85675,CCCCOc1ccc(CC(=O)NO)cc1,BUFEXAMAC,Inactive +0.85746,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],VALETHAMATE BROMIDE,Inactive +0.857705,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,RETINYL PALMITATE,Inactive +0.857875,Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1,XANTHOPTERIN,Inactive +0.858705,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,DEOXYCHOLIC ACID,Inactive +0.85876,CC(=O)NC(Cc1ccccc1)C(=O)O,AFALANINE,Inactive +0.858835,CC(C)c1cccc(C(C)C)c1O,PROPOFOL,Inactive +0.859345,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,PIPERONYL BUTOXIDE,Inactive +0.859985,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,CLOMIPHENE CITRATE,Inactive +0.86075,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,TEPOXALIN,Inactive +0.86076,Nc1nc(S)c2nc[nH]c2n1,TIOGUANINE,Inactive +0.860815,COc1ccc(C(C)=O)c(O)c1,PAEONOL,Inactive +0.86132,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,CARNOSIC ACID,Inactive +0.86148,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],ERYTHROSINE SODIUM,Inactive +0.861715,COC1C(C(=O)O)OC(C)C(O)C1O.COC1OC(C(=O)O)C(O)C(O)C1O,"ALGINIC ACID [Mol Wt ~200,000; monomers shown]" +0.861725,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],HEXAMETHONIUM BROMIDE,Inactive +0.86197,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,"5alpha-ANDROSTAN-3,17-DIONE" +0.86272,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=S(=O)(O)O,PENBUTOLOL SULFATE,Inactive +0.863305,CC(=O)c1c(O)cc(O)cc1O,PHLORACETOPHENONE,Inactive +0.86334,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,CLINDAMYCIN PALMITATE HYDROCHLORIDE,Inactive +0.863565,CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,ANABASAMINE HYDROCHLORIDE,Inactive +0.86359,CC(C)NCC(O)c1ccc2ccccc2c1.Cl,PRONETALOL HYDROCHLORIDE,Inactive +0.863945,CC(O)C(=O)[O-].[Na+],SODIUM LACTATE,Inactive +0.86416,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,TILMICOSIN,Inactive +0.864645,CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O,TRILOSTANE,Inactive +0.865765,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,CHOLESTERYL ACETATE,Inactive +0.86589,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,OXYPHENBUTAZONE,Inactive +0.86589,CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1,SULFISOXAZOLE ACETYL,Inactive +0.86624,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,FLUTAMIDE,Inactive +0.8666,N=C(N)NS(=O)(=O)c1ccc(N)cc1,SULFAGUANIDINE,Inactive +0.86666,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,ATRANORIN,Inactive +0.86705,Cl.NCCCC(N)(C(=O)O)C(F)F.O,EFLORNITHINE HYDROCHLORIDE HYDRATE,Inactive +0.867185,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,PRASTERONE,Inactive +0.867375,Cl.N=C(N)NCCCC(N)C(=O)O,ARGININE HYDROCHLORIDE,Inactive +0.86832,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,OXFENDAZOLE,Inactive +0.86946,CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41,ACTEIN,Inactive +0.86994,Cc1cc(O)cc(O)c1C(=O)O,ORSELLINIC ACID,Inactive +0.870195,CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O,CITRININ,Inactive +0.870365,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,SITAGLIPTIN PHOSPHATE,Inactive +0.871335,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,PICROPODOPHYLLIN,Inactive +0.871945,NCC1(CC(=O)O)CCCCC1,GABAPENTIN,Inactive +0.872515,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,ESTRADIOL VALERATE,Inactive +0.87263,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,LINCOMYCIN HYDROCHLORIDE,Inactive +0.873315,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,SCLAREOLIDE,Inactive +0.87361,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl,MAPROTILINE HYDROCHLORIDE,Inactive +0.87384,CCC(C)C1OC2(CCC1C)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,IVERMECTIN,Inactive +0.87408,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,TRICHLORFON,Inactive +0.87426,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,PIRENPERONE,Inactive +0.874365,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,SULFAMONOMETHOXINE,Inactive +0.874715,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,FIPRONIL,Inactive +0.87512,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,CLOMIPRAMINE HYDROCHLORIDE,Inactive +0.875125,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,VILAZODONE HYDROCHLORIDE,Inactive +0.87533,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,CYCLOVERATRYLENE,Inactive +0.87616,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,BUSSEIN,Inactive +0.87651,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,LECANORIC ACID,Inactive +0.876785,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,PHTHALYLSULFACETAMIDE,Inactive +0.877135,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,MOMETASONE FUROATE,Inactive +0.877435,NNCCc1ccccc1.O=S(=O)(O)O,PHENELZINE SULFATE,Inactive +0.877595,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1.Cl,TRIPROLIDINE HYDROCHLORIDE,Inactive +0.877655,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,OXETHAZAINE,Inactive +0.877725,Nc1ccccc1C(=O)CC(N)C(=O)O,KYNURENINE,Inactive +0.877765,COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1,"6,3'-DIMETHOXYFLAVONE" +0.87809,O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,ALOIN,Inactive +0.878335,CCC=CCC1=C(C)CCC1=O,JASMONE,Inactive +0.878445,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,MEDROXYPROGESTERONE ACETATE,Inactive +0.87856,CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C,"STIGMASTA-4,22-DIEN-3-ONE" +0.878755,CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O,TEGASEROD MALEATE,Inactive +0.87932,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,FENBENDAZOLE,Inactive +0.879575,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,EZETIMIBE,Inactive +0.879715,CCNC(=O)C=Cc1cccc(Br)c1,CINROMIDE,Inactive +0.87983,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,NICLOSAMIDE,Inactive +0.880305,Cl.NCCc1c[nH]c2ccc(O)cc12,SEROTONIN HYDROCHLORIDE,Inactive +0.880595,CCCCCCCCC(=O)O,PELARGONIC ACID,Inactive +0.88066,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,CARBIDOPA,Inactive +0.88079,CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,ALVERINE CITRATE,Inactive +0.88096,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,DYCLONINE HYDROCHLORIDE,Inactive +0.88119,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,CEFUROXIME AXETIL,Inactive +0.88165,O=C1c2c(O)cccc2Cc2cccc(O)c21,ANTHRALIN,Inactive +0.882035,OCC(O)C(O)CO,ERYTHRITOL,Inactive +0.882085,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O,ASCORBYL PALMITATE,Inactive +0.88257,CCC1(C2=NCCN2)Cc2ccccc2O1.Cl,EFAROXAN HYDROCHLORIDE,Inactive +0.88283,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,CYPERMETHRIN,Inactive +0.882925,CC=Cc1ccc2c(c1)OCO2,ISOSAFROLE,Inactive +0.883015,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,TETRACAINE HYDROCHLORIDE,Inactive +0.883045,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,BUTOCONAZOLE,Inactive +0.88325,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,DROFENINE HYDROCHLORIDE,Inactive +0.883485,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,OSAJIN,Inactive +0.88417,CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl,AMODIAQUINE DIHYDROCHLORIDE,Inactive +0.884815,CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl,GUANABENZ ACETATE,Inactive +0.884965,CC(C)=CCCC(C)=CCO,NEROL,Inactive +0.88504,Cn1c(=O)c2c(ncn2C)n(C)c1=O,CAFFEINE,Inactive +0.885225,COC1=CC(=O)c2ccccc2C1=O,LAWSONE METHYL ETHER,Inactive +0.885375,C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2],ZINC UNDECYLENATE [4mM],Inactive +0.88559,COc1cc2occc2c2oc(=O)ccc12,ISOBERGAPTEN,Inactive +0.88583,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,PROMAZINE HYDROCHLORIDE,Inactive +0.88606,CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1,AURAPTENE,Inactive +0.88631,c1ccc2c(c1)Nc1ccccc1S2,PHENOTHIAZINE,Inactive +0.88656,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-],PALMATINE CHLORIDE,Inactive +0.886755,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,FLUFENAMIC ACID,Inactive +0.88683,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,MESTRANOL,Inactive +0.887475,CCC1(CC)C(=O)NC(=O)NC1=O,BARBITAL,Inactive +0.888275,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,TERFENADINE,Inactive +0.88869,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],NEOSTIGMINE METHYLSULFATE,Inactive +0.888765,O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+],SODIUM GLUCONATE,Inactive +0.88893,CC(=O)Nc1ccc(OC(C)=O)cc1,DIACETAMATE,Inactive +0.889305,O.O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,YOHIMBIC ACID HYDRATE,Inactive +0.89003,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,LETROZOLE,Inactive +0.89034,COc1cc2c(c3ccccc13)OC(C)(C)C=C2,LAPACHENOL,Inactive +0.89072,O=C1C=C(O)C(=O)c2ccccc21,LAWSONE,Inactive +0.89073,O=C(O)c1cccc(C(=O)O)n1,DIPICOLINIC ACID,Inactive +0.890735,CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C,MOXIDECTIN,Inactive +0.891325,N#CCCN.O=C(O)C=CC(=O)O,3-AMINOPROPIONITRILE FUMARATE,Inactive +0.892115,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,CABAZITAXEL,Inactive +0.892175,O=C(CCCCCCCC(=O)NCCO)NCCO,ADELMIDROL,Inactive +0.892335,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O.Cl,KASUGAMYCIN HYDROCHLORIDE,Inactive +0.89236,CS(=O)(=O)OCCCCOS(C)(=O)=O,BUSULFAN,Inactive +0.892985,COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,HOMOPTEROCARPIN,Inactive +0.89322,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,AZASERINE,Inactive +0.89339,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,AMCINONIDE,Inactive +0.89343,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[Na+],PRAVASTATIN SODIUM,Inactive +0.893735,CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,CHOLESTAN-3-ONE,Inactive +0.89384,O=C(Oc1cccc2cccnc12)c1ccccc1,BENZOXIQUINE,Inactive +0.893865,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,DIMETHICONE (1%/ DMSO),Inactive +0.893925,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,SULFISOXAZOLE,Inactive +0.89417,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,GOSSYPIN,Inactive +0.894225,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,ENOXOLONE,Inactive +0.894285,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,GLYBURIDE,Inactive +0.894475,O=C(O)C=CC=Cc1ccccc1,JUAREZIC ACID,Inactive +0.89464,Nc1nc(N)nc(NC2CC2)n1,CYROMAZINE,Inactive +0.895,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,TERAZOSIN HYDROCHLORIDE,Inactive +0.895105,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,ARTESUNATE,Inactive +0.89544,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl,ISOPROTERENOL HYDROCHLORIDE,Inactive +0.895535,CN(C)CCS,CAPTAMINE,Inactive +0.895725,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,GRAMICIDIN (gramicidin A shown),Inactive +0.89596,COc1c(O)cc(O)cc1O,IRETOL,Inactive +0.895965,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,CHRYSAROBIN,Inactive +0.896155,Cc1cccc(C)c1OCC(C)N.Cl,MEXILETINE HYDROCHLORIDE,Inactive +0.89621,CCC1(c2ccccc2)C(=O)NCNC1=O,PRIMIDONE,Inactive +0.896395,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,beta-AMYRIN BENZOATE,Inactive +0.896595,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,PENTAMIDINE ISETHIONATE,Inactive +0.896595,COc1ccc2c(c1)[nH]c1c(C)nccc12,HARMINE,Inactive +0.896785,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,PHENOLPHTHALEIN,Inactive +0.897105,COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,"2',5'-DIHYDROXY-4-METHOXYCHALCONE" +0.897245,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CLOFAZIMINE,Inactive +0.897485,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,PHENOTHRIN,Inactive +0.897515,CC(=O)CCc1ccc(OC(C)=O)cc1,CUELURE,Inactive +0.898115,C=CC(C)(O)CCC=C(C)CCC=C(C)C,NEROLIDOL,Inactive +0.899695,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,PENTAGASTRIN,Inactive +0.89979,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12.Cl,NAFTIFINE HYDROCHLORIDE,Inactive +0.89981,O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,LACTOBIONIC ACID,Inactive +0.900245,Cc1cc(=O)oc2cc(O)ccc12,HYMECHROME,Inactive +0.900265,Cc1nccc2c1[nH]c1cc(O)ccc12,HARMOL,Inactive +0.90081,CC(=O)O[PbH2]OC(C)=O,LEAD ACETATE,Inactive +0.901995,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,SULFAMETHIZOLE,Inactive +0.902045,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,"7,8-DIMETHOXYFLAVONE" +0.902335,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,OMEGA-3-ACID ESTERS (EPA shown),Inactive +0.9027,C=CCc1ccc(OC)cc1,ESTRAGOLE,Inactive +0.903155,O=c1c(O)cccc2cc(O)c(O)c(O)c12,PURPUROGALLIN,Inactive +0.90321,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,AMLEXANOX,Inactive +0.903255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,ALBUTEROL,Inactive +0.90347,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,CYTARABINE,Inactive +0.903685,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,ALPRENOLOL HYDROCHLORIDE,Inactive +0.903785,COC(=O)c1c(C)cc(OC)cc1O,SPARASSOL,Inactive +0.903915,CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C,FUCOSTANOL,Inactive +0.90399,O=C(C=Cc1ccc(O)cc1)c1ccccc1O,"2',4-DIHYDROXYCHALCONE" +0.904095,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,EBASTINE,Inactive +0.904175,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,PROGESTERONE,Inactive +0.90431,O=C(Nc1ccccc1)Nc1ccccc1,DIPHENYLUREA,Inactive +0.90447,COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1,"7,4'-DIMETHOXY-2'-HYDROXY-ISOFLAVONE" +0.90483,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],ACESULFAME POTASSIUM,Inactive +0.904985,O=P1(NCCCl)OCCCN1CCCl,IFOSFAMIDE,Inactive +0.905025,COc1c2occc2cc2ccc(=O)oc12,METHOXSALEN,Inactive +0.905345,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1.O=C(O)C=CC(=O)O,METHYSERGIDE MALEATE,Inactive +0.905435,Cl.NCCCC(=O)O,gamma-AMINOBUTYRIC ACID HYDROCHLORIDE,Inactive +0.905885,CC(S)C(=O)NCC(=O)O,TIOPRONIN,Inactive +0.905945,CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,DAPAGLIFLOZIN,Inactive +0.90645,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,DORAMECTIN,Inactive +0.906565,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,ONONETIN,Inactive +0.906695,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,TELMISARTAN,Inactive +0.907025,CNCCC(Oc1cccc2ccccc12)c1cccs1.Cl,DULOXETINE HYDROCHLORIDE,Inactive +0.9072,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,TRANILAST,Inactive +0.907295,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,IMIPRAMINE HYDROCHLORIDE,Inactive +0.907555,CC1(O)CCOC(=O)C1,MEVALONIC ACID LACTONE,Inactive +0.908065,CC1(C)C2CCC1(C)C(O)C2,BORNEOL,Inactive +0.90809,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,LAPACHOL METHYL ETHER,Inactive +0.909215,Cl.N=C(N)NN,PIMAGEDINE HYDROCHLORIDE,Inactive +0.909395,COc1cc(C=CC(=O)N2CCCCCCC2)cc(OC)c1OC,CINOCTRAMIDE,Inactive +0.910455,CC(C)=CC1C(C(=O)O)C1(C)C,CHRYSANTHEMIC ACID,Inactive +0.910625,COc1cc2c(cc1OC)C(=O)OC2,METAMECONINE,Inactive +0.910635,CCOc1cc(C=O)ccc1O,ETHYL VANILLIN,Inactive +0.910695,Cl.Nc1c2c(nc3ccccc13)CCCC2,TACRINE HYDROCHLORIDE,Inactive +0.910965,COc1cc(OC)c(OC)cc1C=O,ASARYLALDEHYDE,Inactive +0.91193,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],MERBROMIN,Inactive +0.911965,O=C(O)C1C(=CCO)OC2CC(=O)N21.[LiH],CLAVULANATE LITHIUM,Inactive +0.91201,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,QUININE ETHYL CARBONATE,Inactive +0.91205,CC(=O)NC(CC(C)C)C(=O)O,ACETYL-L-LEUCINE,Inactive +0.912425,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],NIFEDIPINE,Inactive +0.91244,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,PREDNISOLONE HEMISUCCINATE,Inactive +0.91247,CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,DECOQUINATE [5mM],Inactive +0.91267,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,HECOGENIN,Inactive +0.91272,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,FENOFIBRIC ACID,Inactive +0.912835,CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,BETAMETHASONE ACETATE,Inactive +0.91288,CN(CCCl)CCCl,MECHLORETHAMINE,Inactive +0.91296,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,PENFLURIDOL,Inactive +0.91331,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,PERPHENAZINE,Inactive +0.914235,CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,ASTRAGALOSIDE IV,Inactive +0.914475,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,KETOROLAC TROMETHAMINE,Inactive +0.91449,CN1C(=O)OC(C)(C)C1=O,TRIMETHADIONE,Inactive +0.91453,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],HOMIDIUM BROMIDE,Inactive +0.91458,C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,BETULIN,Inactive +0.91506,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,INDINAVIR SULFATE,Inactive +0.91518,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl,AZELASTINE HYDROCHLORIDE,Inactive +0.91528,OCCSCCO,THIODIGLYCOL,Inactive +0.915355,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,PAROMOMYCIN SULFATE,Inactive +0.91553,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,NORGESTIMATE,Inactive +0.915715,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,GLYCOCHOLIC ACID,Inactive +0.91606,O=C(O)c1ccc[n+]([O-])c1,OXINIACIC ACID,Inactive +0.916075,COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O,KARANJIN,Inactive +0.916335,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,ATAZANAVIR SULFATE,Inactive +0.916495,CC(C)=CCCC(C)=CCCC(C)=CCO,"trans,trans-FARNESOL" +0.916695,O=C(c1cccnc1)N1CCOCC1,NICOPHOLINE,Inactive +0.916725,O=C(C=Cc1ccccc1)c1ccc(O)cc1O,"2',4'-DIHYDROXYCHALCONE" +0.917155,CCOC(=O)c1c(C)cc(OC)cc1O,ETHYL EVERNINATE,Inactive +0.91724,CC(C)NCC(O)COc1cccc2[nH]ccc12,PINDOLOL,Inactive +0.917325,CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],AMPROLIUM,Inactive +0.91738,NC(CSCSCC(N)C(=O)O)C(=O)O,DJENKOLIC ACID,Inactive +0.917425,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,TIOCONAZOLE,Inactive +0.91772,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,ANAGRELIDE HYDROCHLORIDE,Inactive +0.91795,CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,EUPHOL,Inactive +0.918475,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,HETEROPEUCENIN METHYL ETHER,Inactive +0.918665,CCCCOC(=O)CCCCCCC(=O)OCCCC,DIBUTYL SUBERATE,Inactive +0.919045,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,INDOMETHACIN,Inactive +0.91915,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,BRIVUDINE,Inactive +0.91921,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,CHLORALOSE,Inactive +0.919235,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,AMIODARONE HYDROCHLORIDE,Inactive +0.91971,Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,CLEMIZOLE HYDROCHLORIDE,Inactive +0.92017,C=C1CCC(=O)C(C)CCC2C1CC2(C)C,DIHYDROCARYOPHYLLEN-5-ONE,Inactive +0.921075,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,ROSIGLITAZONE MALEATE,Inactive +0.92112,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,HARMALINE,Inactive +0.92166,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O,RIVASTIGMINE TARTRATE,Inactive +0.921945,CC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C,LINAGLIPTIN,Inactive +0.922095,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,ASIATICOSIDE,Inactive +0.92251,CCC(C)C(N)C(=O)O,ISOLEUCINE (L),Inactive +0.922725,CC(=O)Nc1ncc([N+](=O)[O-])s1,NITHIAMIDE,Inactive +0.923205,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,EMODIN,Inactive +0.923955,NS(=O)(=O)c1ccc(C(=O)O)cc1,CARZENIDE,Inactive +0.92409,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,SARSASAPOGENIN,Inactive +0.924155,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],HOMATROPINE METHYLBROMIDE,Inactive +0.92479,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,GRISEOFULVIC ACID,Inactive +0.924855,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(O)C(O)C1C(C)(C)CCC(O)C12C,DESACETYLCOLFORSIN,Inactive +0.92525,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,NIMESULIDE,Inactive +0.92529,CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,11(12)-EPOXY-URSOLOLACTONE ACETATE,Inactive +0.92555,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,NITROMIDE,Inactive +0.925955,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,PICROTIN,Inactive +0.926235,COc1ccc(O)c(C(C)(C)C)c1,BUTYLATED HYDROXYANISOLE,Inactive +0.926305,CCOc1ccccc1C(N)=O,ETHENZAMIDE,Inactive +0.92667,CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)CCC32)C1,3-beta-ACETOXYALLOPREG-16-EN-20-ONE,Inactive +0.92669,CC(=O)Oc1ccc(O)cc1,4-ACETOXYPHENOL,Inactive +0.92671,CNCc1ccccc1.Cl,N-METHYLBENZYLAMINE HYDROCHLORIDE,Inactive +0.926725,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl,SOTALOL HYDROCHLORIDE,Inactive +0.92755,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,KETANSERIN,Inactive +0.928035,Cl.Cl.NCCSSCCN,CYSTAMINE DIHYDROCHLORIDE,Inactive +0.92806,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,BROMPERIDOL,Inactive +0.92816,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,PHENOLSULFONPHTHALEIN,Inactive +0.92835,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,MYCOPHENOLATE MOFETIL,Inactive +0.928455,CC12C(=O)OC(=O)C1(C)C1CCC2O1,CANTHARIDIN,Inactive +0.92879,CC1=NN(c2ccccc2)C(=O)C1,EDARAVONE,Inactive +0.928905,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,PROPAFENONE HYDROCHLORIDE,Inactive +0.929055,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O.O.O,DIIODOTYROSINE DIHYDRATE,Inactive +0.92909,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,LIMONIN,Inactive +0.929205,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,OLANZAPINE,Inactive +0.929295,COc1ccccc1O,GUAIACOL,Inactive +0.9293,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,MELIBIOSE,Inactive +0.92938,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,AMLODIPINE BESYLATE,Inactive +0.929655,C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,BETULINIC ACID,Inactive +0.92967,C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O,BEPHENIUM HYDROXYNAPTHOATE,Inactive +0.9298,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,SINENSETIN,Inactive +0.929845,CC1CCC(C(C)C)C(=O)C1,MENTHONE,Inactive +0.930015,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,GEFITINIB,Inactive +0.93006,COc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1,BIOCHANIN A DIACETATE,Inactive +0.930105,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,DEHYDROVARIABILIN,Inactive +0.930505,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,MEBHYDROLIN,Inactive +0.93061,CCC1(c2ccccc2)NC(=O)N(C)C1=O,MEPHENYTOIN,Inactive +0.93107,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,PROCYCLIDINE HYDROCHLORIDE,Inactive +0.93108,O=C(C=Cc1ccc(O)cc1)c1ccccc1,4-HYDROXYCHALCONE,Inactive +0.931365,OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O,PICEID,Inactive +0.93138,O=C(OCc1ccccc1)c1ccccc1,BENZYL BENZOATE,Inactive +0.93158,COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,"QUERCETIN 5,7 +0.93168,NS(=O)(=O)Cc1noc2ccccc12,ZONISAMIDE,Inactive +0.931725,COc1ccc(C(=O)c2ccccc2O)c(O)c1,DIOXYBENZONE,Inactive +0.931825,Cl.Cl.Cl.NCCCCNCCCN,SPERMIDINE TRIHYDROCHLORIDE,Inactive +0.93188,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O,VINBLASTINE SULFATE,Inactive +0.93197,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,CHOLECALCIFEROL,Inactive +0.93208,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,URAPIDIL HYDROCHLORIDE,Inactive +0.93218,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,TACROLIMUS,Inactive +0.93258,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],GLYCOPYRROLATE,Inactive +0.932595,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,BETAMETHASONE,Inactive +0.9327,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,TANGERITIN,Inactive +0.93303,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,DIOSGENIN,Inactive +0.933215,NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,CARNOSINE,Inactive +0.93336,CC(C)Cc1ccc(C(C)C(=O)O)cc1,DEXIBUPROFEN,Inactive +0.933365,Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,CLOPERASTINE HYDROCHLORIDE,Inactive +0.93345,CC1CCC(C(C)C)C(O)C1,LEVOMENTHOL,Inactive +0.933535,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,EUPARIN,Inactive +0.9336,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,1-MONOPALMITIN,Inactive +0.93375,COc1ccc(C(=O)c2ccccc2)c(O)c1,OXYBENZONE,Inactive +0.93377,C[n+]1cccc(C(=O)[O-])c1,TRIGONELLINE,Inactive +0.933895,O=C([O-])Cc1ccccc1.[Na+],SODIUM PHENYLACETATE,Inactive +0.93415,CCNC(=O)CCC(N)C(=O)[O-].[K+],THEANINE POTASSIUM,Inactive +0.934205,CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,MIFEPRISTONE,Inactive +0.934325,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,PRAMIPEXOLE DIHYDROCHLORIDE,Inactive +0.934465,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],METHYLENE BLUE,Inactive +0.934475,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,DIPERODON HYDROCHLORIDE,Inactive +0.934785,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,GANGALEOIDIN,Inactive +0.934815,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,MEDRYSONE,Inactive +0.935235,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.O=S(=O)(O)O,KANAMYCIN A SULFATE,Inactive +0.935495,Nc1nc(=O)[nH]cc1F,FLUCYTOSINE,Inactive +0.935695,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,GALANTAMINE,Inactive +0.93618,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,THEAFLAVIN MONOGALLATES,Inactive +0.93645,Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2,IDAZOXAN HYDROCHLORIDE,Inactive +0.93654,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,ACETYLSALICYLANILIDE,Inactive +0.936735,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,PROPARGITE,Inactive +0.93696,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,LAPATINIB,Inactive +0.93704,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,TEPRENONE,Inactive +0.93724,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,QUERCETIN,Inactive +0.93728,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,SANTONIN,Inactive +0.937585,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,MOLSIDOMINE,Inactive +0.937835,Cl.Cl.N=C(N)N,GUANIDINE HYDROCHLORIDE,Inactive +0.937985,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,PIROXICAM,Inactive +0.93819,O=c1oc2cc(O)ccc2s1,TIOXOLONE,Inactive +0.9382,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O,NAFRONYL OXALATE,Inactive +0.93822,O=C(OOC(=O)c1ccccc1)c1ccccc1,BENZOYL PEROXIDE,Inactive +0.93835,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,EDITOL,Inactive +0.9386,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,PIMOZIDE,Inactive +0.93918,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,DICUMAROL,Inactive +0.93923,COc1ccccc1OCC(O)COC(N)=O,METHOCARBAMOL,Inactive +0.939315,Cc1c[nH]c2ccccc12,SKATOLE,Inactive +0.93939,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,FLUNARIZINE HYDROCHLORIDE,Inactive +0.9396,O=C1c2ccccc2C(=O)C1c1ccccc1,PHENINDIONE,Inactive +0.9397,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,SILIBININ,Inactive +0.939705,COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,TETRANDRINE,Inactive +0.940135,O=C(O)C1CSCN1,TIMONACIC,Inactive +0.94033,CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl,MECLOFENOXATE HYDROCHLORIDE,Inactive +0.94053,COC1=C(OC)C(=O)C(CC=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)CCC=C(C)C)=C(C)C1=O,UBIDECARENONE [5mM],Inactive +0.940535,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,NICERGOLINE,Inactive +0.94056,COc1cc(OC)c(C(C)=O)c(O)c1C,METHYLXANTHOXYLIN,Inactive +0.940835,Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,BENSERAZIDE HYDROCHLORIDE,Inactive +0.941185,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+],IBANDRONATE SODIUM,Inactive +0.941255,COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,DERRUSNIN,Inactive +0.94145,Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,SCOPOLAMINE HYDROBROMIDE,Inactive +0.94167,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,BAICALEIN,Inactive +0.94184,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,AZADIRACHTIN,Inactive +0.941975,CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,TRIAMCINOLONE DIACETATE,Inactive +0.942055,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,BETAMETHASONE VALERATE,Inactive +0.942075,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,VALACYCLOVIR HYDROCHLORIDE,Inactive +0.94211,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,MINAPRINE HYDROCHLORIDE,Inactive +0.94277,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,PASINIAZID,Inactive +0.94315,Nc1nc2ccc(OC(F)(F)F)cc2s1,RILUZOLE,Inactive +0.94322,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.O,METHOTREXATE HYDRATE,Inactive +0.943275,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,GARDENIN B,Inactive +0.943355,COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1O,EMICYMARIN,Inactive +0.943395,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,PROADIFEN HYDROCHLORIDE,Inactive +0.94357,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,MENBUTONE,Inactive +0.944435,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,PROGLUMIDE,Inactive +0.944515,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,NALED,Inactive +0.944595,CCCCCCOc1ccccc1C(N)=O,EXALAMIDE,Inactive +0.94476,CC(C(O)c1ccccc1)N(C)C,"N-METHYL (-)EPHEDRINE [1R,2S]" +0.94498,O=C(O)c1cc(O)c2cccc(O)c2n1,XANTHURENIC ACID,Inactive +0.945025,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,7-HYDROXYFLAVONE,Inactive +0.945125,CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,PHYTONADIONE [5mM],Inactive +0.945165,Nc1nc2nc[nH]c2c(=S)[nH]1,THIOGUANINE,Inactive +0.945235,O=C(C=Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,"2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE" +0.94558,Oc1ccc(OCc2ccccc2)cc1,MONOBENZONE,Inactive +0.94569,CC1(C)CC2C(=O)CCC3OC3(C)CCC21,KOBUSONE,Inactive +0.946375,O=C(O)c1ccccc1,BENZOIC ACID,Inactive +0.94648,CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2,EUPATORIOCHROMENE,Inactive +0.9466,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,POSACONAZOLE,Inactive +0.94674,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,DIBEKACIN,Inactive +0.94692,CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,TRIPTOLIDE,Inactive +0.94697,C=CCNC(N)=S,ALLYLTHIOUREA,Inactive +0.9478,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,NORSTICTIC ACID,Inactive +0.94781,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O,DEFEROXAMINE MESYLATE,Inactive +0.947825,Nc1ccn(C2CSC(CO)O2)c(=O)n1,LAMIVUDINE,Inactive +0.94793,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,OCTINOXATE,Inactive +0.94825,CC(C)C(N)C(=O)O,VALINE (L),Inactive +0.948285,CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,PERINDOPRIL ERBUMINE,Inactive +0.94853,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,AVERMECTIN A1a,Inactive +0.948555,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,HUPERZINE A,Inactive +0.94903,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,ECONAZOLE NITRATE,Inactive +0.94905,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO,QUINIDINE GLUCONATE,Inactive +0.94917,CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O,HYGROMYCIN B,Inactive +0.94918,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,ETHYLENEDIAMINE TETRACETIC ACID,Inactive +0.94925,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1.O=C(O)C=CC(=O)O,FLUVOXAMINE MALEATE,Inactive +0.94987,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,SULBENTINE,Inactive +0.9499,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl,MEBEVERINE HYDROCHLORIDE,Inactive +0.94992,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,TESTOSTERONE PROPIONATE,Inactive +0.949955,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1.O=P(O)(O)O,OSELTAMIVIR PHOSPHATE,Inactive +0.950155,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,ISOTRETINON,Inactive +0.95042,CC(=O)Nc1ccccc1,ACETANILIDE,Inactive +0.95057,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl,MOXISYLYTE HYDROCHLORIDE,Inactive +0.95063,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,VULPINIC ACID,Inactive +0.950665,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,ATROPINE OXIDE,Inactive +0.95083,COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12,"TOTAROL-19-CARBOXYLIC ACID, METHYL ESTER" +0.95115,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,ZOLMITRIPTAN,Inactive +0.951165,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,PROXYPHYLLINE,Inactive +0.951225,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,CINCHONIDINE,Inactive +0.95125,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],LIOTHYRONINE (L- isomer) SODIUM,Inactive +0.95132,S=P(N1CC1)(N1CC1)N1CC1,THIOTEPA,Inactive +0.95137,O=C1C(O)=C(O)C(=O)C(O)=C1O,TETROQUINONE,Inactive +0.951675,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,TIZANIDINE HYDROCHLORIDE,Inactive +0.951995,O=C1CCO1,PROPIOLACTONE,Inactive +0.952495,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-].[K+],"CANRENOIC ACID, POTASSIUM SALT" +0.95254,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,OZAGREL HYDROCHLORIDE,Inactive +0.952555,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,BIFONAZOLE,Inactive +0.95268,COc1cc(C(C)=O)cc(OC)c1O,ACETOSYRINGONE,Inactive +0.95287,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,DIENESTROL,Inactive +0.95289,C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,PICROTOXININ,Inactive +0.952925,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,ERYTHROMYCIN ESTOLATE,Inactive +0.953145,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,SULFAMETHOXYPYRIDAZINE,Inactive +0.9532,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,SCLAREOL,Inactive +0.953325,NC(=O)CCC(N)C(=O)O,GLUTAMINE (D),Inactive +0.953395,CC(C)Nc1ncccn1,ISAXONINE,Inactive +0.95351,CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,RHETSININE,Inactive +0.953595,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,NITENPYRAM,Inactive +0.953645,C=CCCCCCCCCC(=O)O,UNDECYLENIC ACID,Inactive +0.953855,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,ACEMETACIN,Inactive +0.954095,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,KETOCONAZOLE,Inactive +0.95418,CCOC(=O)c1ccc(O)cc1,ETHYL PARABEN,Inactive +0.954315,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,"7,8-DIHYDROXYFLAVONE" +0.954475,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],MECLOFENAMATE SODIUM,Inactive +0.9547,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,BENOXINATE HYDROCHLORIDE,Inactive +0.95479,CCN(CC)C(=O)c1cccnc1,NIKETHAMIDE,Inactive +0.95502,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,COUMOPHOS,Inactive +0.955055,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,DERACOXIB,Inactive +0.955095,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,Inactive +0.95515,Nc1ccc([As](=O)(O)O)cc1,ARSANILIC ACID,Inactive +0.95521,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,LEFLUNOMIDE,Inactive +0.95583,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,TRIFLURIDINE,Inactive +0.95594,CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,ABIRATERONE,Inactive +0.956405,NC(=O)CC(N)C(=O)O.O,ASPARAGINE (L) HYDRATE,Inactive +0.957265,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,SOLASODINE,Inactive +0.957275,CC(N)C(O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O,METARAMINOL BITARTRATE,Inactive +0.95751,CC(=O)Oc1cccc(C)c1,meta-CRESYL ACETATE,Inactive +0.957525,CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,PEUCENIN,Inactive +0.95754,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,FENOLDOPAM MESYLATE,Inactive +0.957625,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,DIHYDROATRANORIN,Inactive +0.95771,OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,SALIDROSIDE,Inactive +0.95817,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,ANISINDIONE,Inactive +0.95818,O=C1CCC(C(=O)O)N1,PIDOLIC ACID,Inactive +0.958465,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,7-DEACETOXY-7-OXOKHIVORIN,Inactive +0.958605,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,PAPAVERINE HYDROCHLORIDE,Inactive +0.958775,CC1(O)CCC(C(C)(C)O)CC1.O,TERPENE HYDRATE,Inactive +0.95897,COC(=O)CCc1ccc(OC)cc1O,METHYL-2-HYDROXY-PHENYLPROPRIONATE,Inactive +0.958985,O=C(O)c1cc(O)ccc1O,GENTISIC ACID,Inactive +0.959825,CC(=O)Oc1c(C)cccc1C(=O)O,CRESOPIRINE,Inactive +0.9599,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,RHAMNETIN,Inactive +0.96011,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,FENSPIRIDE HYDROCHLORIDE,Inactive +0.960325,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)([O-])OC2C1OC(=O)CCC.[Na+],BUCLADESINE SODIUM,Inactive +0.96035,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],PYRIDOSTIGMINE BROMIDE,Inactive +0.96038,CCC1C=C2C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)C(O)C1CC,GLAUCONIC ACID,Inactive +0.960465,CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,MENAQUINONE-4,Inactive +0.96083,CN1CCC2(C)c3cc(O)ccc3N(C)C12.O=C(O)C=CC(=O)O,ESEROLINE FUMARATE,Inactive +0.96093,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,HYDROCORTISONE HEMISUCCINATE,Inactive +0.96166,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,ETHYNODIOL DIACETATE,Inactive +0.96168,COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1,"5,4'-DIMETHOXY-7-HYDROXYISOFLAVONE" +0.962195,C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1,DEHYDROROTENONE,Inactive +0.962525,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,DIHYDRODEHYDROEROSONE,Inactive +0.96255,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,QUINAPRIL,Inactive +0.96263,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,FLUOXETINE HYDROCHLORIDE,Inactive +0.962755,Cn1cc[nH]c1=S,METHIMAZOLE,Inactive +0.962795,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,SILDENAFIL CITRATE,Inactive +0.962925,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,AGARIC ACID,Inactive +0.963005,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,TOLBUTAMIDE,Inactive +0.96302,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,VORTIOXETINE HYDROBROMIDE,Inactive +0.963055,O=C(O)C=CC=Cc1ccc2c(c1)OCO2,PIPERIC ACID,Inactive +0.96324,C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,ANDROGRAPHOLIDE,Inactive +0.96344,Cl.N=C(N)NC(=N)N1CCOCC1,MOROXYDINE HYDROCHLORIDE,Inactive +0.96378,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,NIZATIDINE,Inactive +0.96381,CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C.Cl,TOMATIDINE HYDROCHLORIDE,Inactive +0.963815,COC(=O)c1c(C)cc(O)cc1O,METHYL ORSELLINATE,Inactive +0.963835,NC(N)=O,UREA,Inactive +0.96387,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,BOLDINE,Inactive +0.96447,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,Inactive +0.964625,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,SULFAPYRIDINE,Inactive +0.964745,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O,TERBUTALINE HEMISULFATE,Inactive +0.96518,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl,CHLOROGUANIDE HYDROCHLORIDE,Inactive +0.9652,C1CNCCN1.CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,ESTROPIPATE,Inactive +0.965255,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,REBAMIPIDE,Inactive +0.965685,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,ARACHIDONIC ACID,Inactive +0.966075,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,PHENIRAMINE MALEATE,Inactive +0.966385,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-].[Ca+2],ATORVASTATIN CALCIUM,Inactive +0.966515,Cl.NCC(N)C(=O)O,BETA-AMINOALANINE HYDROCHLORIDE,Inactive +0.966525,O=C(O)CCCCC(=O)O,ADIPIC ACID,Inactive +0.966625,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,Inactive +0.96668,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,PIMETHIXENE MALEATE,Inactive +0.966735,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,NITARSONE,Inactive +0.966795,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,CHLORPHENIRAMINE MALEATE,Inactive +0.96681,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,CITICOLINE,Inactive +0.967005,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,DAIDZEIN,Inactive +0.967015,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,DROXYDOPA,Inactive +0.967225,COc1cc(C(=O)O)cc(OC)c1O,SYRINGIC ACID,Inactive +0.96772,CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,OXOLAMINE CITRATE,Inactive +0.967725,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-],CLIDINIUM BROMIDE,Inactive +0.96778,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,NONIVAMIDE,Inactive +0.96792,CCOC(=O)c1ccc(N)cc1,BENZOCAINE,Inactive +0.96805,COc1ccc(C=CC(=O)O)cc1OC,DIMETHYLCAFFEIC ACID,Inactive +0.96806,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,MIZORIBINE,Inactive +0.9681,COc1ccc2c(C)cc(=O)oc2c1,HYMECROMONE METHYL ETHER,Inactive +0.968585,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,TOLFENAMIC ACID,Inactive +0.96876,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,beta-SITOSTEROL,Inactive +0.968895,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,NARINGENIN,Inactive +0.969015,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,DESLORATIDINE,Inactive +0.96903,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl,MECLIZINE HYDROCHLORIDE,Inactive +0.969485,C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,ALLYLESTRENOL,Inactive +0.96985,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,CAPSAICIN,Inactive +0.969955,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,GLYCYRRHIZIN,Inactive +0.970085,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,DIFLORASONE DIACETATE,Inactive +0.97023,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,CLORGILINE HYDROCHLORIDE,Inactive +0.970255,CC1=CC(=O)C(C(C)C)=CC1=O,THYMOQUINONE,Inactive +0.97035,COC1C(O)C(O)C(O)C(O)C1O,QUEBRACHITOL,Inactive +0.970685,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O,TRIMEPRAZINE TARTRATE,Inactive +0.97085,C=CCCCCCCCCCCCC(O)CC(O)CO,AVOCADENE,Inactive +0.9709,COc1cc(C)c(C(=O)O)c(O)c1,EVERNINIC ACID,Inactive +0.971025,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,FIROCOXIB,Inactive +0.97106,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,FLUTICASONE PROPIONATE,Inactive +0.971245,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,METHYCLOTHIAZIDE,Inactive +0.97145,NCCCS(=O)(=O)O,TRAMIPROSATE,Inactive +0.97153,O=C(CO)C(O)C(O)C(O)CO,L(-)-SORBOSE,Inactive +0.972115,CN1CCOC(c2ccccc2)c2ccccc2C1,NEFOPAM,Inactive +0.97213,CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,STROPHANTHIDIN,Inactive +0.97223,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,PYRIPROXYFEN,Inactive +0.97228,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,METICRANE,Inactive +0.972465,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,SULFAMETHOXAZOLE,Inactive +0.97249,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SULFLURAMID,Inactive +0.972675,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,FLUPHENAZINE HYDROCHLORIDE,Inactive +0.97272,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+],MONENSIN SODIUM,Inactive +0.972765,CCCCC(O)c1ccccc1,FENIPENTOL,Inactive +0.973075,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,TROPICAMIDE,Inactive +0.97315,CCCCCC(CC(=O)O)C(=O)O,NONIC ACID,Inactive +0.973255,Cc1ccc(=O)n(-c2ccccc2)c1,PIRFENIDONE,Inactive +0.97335,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,NIFUROXAZIDE,Inactive +0.973365,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+],ETIDRONATE DISODIUM,Inactive +0.973405,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,LOVASTATIN,Inactive +0.973915,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,CHRYSIN DIMETHYL ETHER,Inactive +0.973945,CN1CC(=O)NC1=N,CREATININE,Inactive +0.973945,C=C1CCC2C(CC2(C)C)C(=O)CCC1O,ISOKOBUSONE,Inactive +0.974,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O,TIMOLOL MALEATE,Inactive +0.974075,CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C,ERGOSTEROL,Inactive +0.97432,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,METHAZOLAMIDE,Inactive +0.974605,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,FTAXILIDE,Inactive +0.97469,C=C(C)C1CC=C(C)CC1,d-LIMONENE,Inactive +0.975275,Cl.NCC(=O)c1ccccc1,PHENACYLAMINE HYDROCHLORIDE,Inactive +0.975375,CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,LANOSTEROL ACETATE,Inactive +0.975605,CNC1(C)C2CCC(C2)C1(C)C.Cl,MECAMYLAMINE HYDROCHLORIDE,Inactive +0.975625,O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,"3,5-DIHYDROXYFLAVONE" +0.975665,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,APHYLLIC ACID,Inactive +0.975775,NCc1cccnc1,PICOLAMINE,Inactive +0.975795,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,DIACERIN,Inactive +0.975885,O=C(O)C1CCCN1,PROLINE (L),Inactive +0.97598,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,METHAPYRILENE HYDROCHLORIDE,Inactive +0.97604,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,CHENODIOL,Inactive +0.976055,CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C,TOTARALOLAL,Inactive +0.976205,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CAMPTOTHECIN,Inactive +0.976295,CN(C)Cc1c[nH]c2ccccc12,GRAMINE,Inactive +0.97636,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,AMITRIPTYLINE HYDROCHLORIDE,Inactive +0.976425,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,PARTHENOLIDE,Inactive +0.97647,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,BUPROPION,Inactive +0.97647,CCOc1ccc(NC(=O)CC(C)O)cc1,BUCETIN,Inactive +0.976545,Cc1cccc(O)c1,METACRESOL,Inactive +0.976795,CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,MEGESTROL ACETATE,Inactive +0.976955,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,JAMAICIN,Inactive +0.97744,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,PROSCILLARIDIN A,Inactive +0.977515,CC(=O)OC1CC2CCC1(C)C2(C)C,BORNYL ACETATE,Inactive +0.977765,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,ALISKIREN HEMIFUMARATE,Inactive +0.97782,FC(F)(F)C(Cl)Br,HALOTHANE,Inactive +0.97792,CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C,CIMICIFUGOSIDE H1,Inactive +0.977945,O=C1NS(=O)(=O)c2ccccc21,SACCHARIN,Inactive +0.977995,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,NIFLUMIC ACID,Inactive +0.978085,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,HALCINONIDE,Inactive +0.97816,CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,FRIEDELIN,Inactive +0.97833,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,PTAEROXYLIN,Inactive +0.97835,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,CARBAZOCHROME,Inactive +0.97858,CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1,APIGENIN TRIACETATE,Inactive +0.978675,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,NORDIHYDROGUARETIC ACID,Inactive +0.978685,CCCCCCCCCCCCCCCCCCCCCCO,DOCOSANOL,Inactive +0.97879,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,AVOCATIN B,Inactive +0.9788,CCCC(CCC)C(=O)[O-].[Na+],VALPROATE SODIUM,Inactive +0.979095,Cl.NCCCC(N)C(=O)O,ORNITHINE HYDROCHLORIDE,Inactive +0.979115,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,CHLORMEZANONE,Inactive +0.97925,CC1(C)C(=O)C2CC3(O)C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O,8-HYDROXYCARAPINIC ACID,Inactive +0.979375,COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,DIHYDROFISSINOLIDE,Inactive +0.979395,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,DANTHRON,Inactive +0.97945,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,BUTOPYRONOXYL,Inactive +0.979515,CC(=O)OC(C)C[N+](C)(C)C.[Cl-],METHACHOLINE CHLORIDE,Inactive +0.97954,CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl,MEFEXAMIDE HYDROCHLORIDE,Inactive +0.97957,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,EPIANDROSTANEDIOL,Inactive +0.97962,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl,ONDANSETRON HYDROCHLORIDE,Inactive +0.979825,Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,CANAGLIFLOZIN,Inactive +0.9799,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,MICONAZOLE NITRATE,Inactive +0.97991,O=C(CNC(=O)c1ccc(Cl)cc1)NO,BENURESTAT,Inactive +0.97992,CCc1cc(C(N)=S)ccn1,ETHIONAMIDE,Inactive +0.98022,Cn1c([N+](=O)[O-])cnc1COC(N)=O,RONIDAZOLE,Inactive +0.98026,O=C(O)C=Cc1ccc(O)c(O)c1,CAFFEIC ACID,Inactive +0.98038,Cl.c1ccc(CC2=NCCN2)cc1,TOLAZOLINE HYDROCHLORIDE,Inactive +0.980445,Cc1occc(=O)c1O,LARIXINIC ACID,Inactive +0.980575,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,PIPERIDOLATE HYDROCHLORIDE,Inactive +0.980575,CCN(CC)C(=O)c1cccc(C)c1,DIETHYLTOLUAMIDE,Inactive +0.98064,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,LAGOCHILIN,Inactive +0.98068,C=CCN=C=S,ALLYLISOTHIOCYANATE,Inactive +0.98086,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,RIBOFLAVIN,Inactive +0.98101,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,7-DEACETYLKHIVORIN,Inactive +0.98103,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)([O-])O)c2cc1C.[Na+],RIBOFLAVIN 5-PHOSPHATE SODIUM,Inactive +0.981165,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,"3,4'-DIHYDROXYFLAVONE" +0.98141,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,ISOPOMIFERIN,Inactive +0.98146,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],DICLOXACILLIN SODIUM,Inactive +0.98147,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,PIPOBROMAN,Inactive +0.98159,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,ENTANDROPHRAGMIN,Inactive +0.98162,CC(=O)NC1CCSC1=O,CITIOLONE,Inactive +0.981635,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CETIRIZINE HYDROCHLORIDE,Inactive +0.981665,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,KHAYANTHONE,Inactive +0.98169,O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,"3',6-DIHYDROXYFLAVONE" +0.981775,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,LORNOXICAM,Inactive +0.981775,COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,PHYSCION,Inactive +0.98207,CC(=O)NC(CCC(N)=O)C(=O)O,ACEGLUTAMIDE,Inactive +0.982205,COc1cc(C=O)ccc1O,VANILLIN,Inactive +0.98233,CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,HECOGENIN ACETATE,Inactive +0.98244,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,TOLNAFTATE,Inactive +0.98247,CNCCCN1c2ccccc2CCc2ccccc21.Cl,DESIPRAMINE HYDROCHLORIDE,Inactive +0.98291,NC(Cn1ccc(=O)c(O)c1)C(=O)O,MIMOSINE,Inactive +0.98297,Cl.NCc1ccc(S(N)(=O)=O)cc1,MAFENIDE HYDROCHLORIDE,Inactive +0.983055,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O,ACEPROMAZINE MALEATE,Inactive +0.98319,Cl.Clc1ccccc1CN1CCc2sccc2C1,TICLOPIDINE HYDROCHLORIDE,Inactive +0.98322,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,GLIMEPIRIDE,Inactive +0.983315,Cl.NCCc1ccccc1,PHENETHYLAMINE HYDROCHLORIDE,Inactive +0.983545,COc1ccc(C=CC(=O)c2ccccc2)cc1,4-METHOXYCHALCONE,Inactive +0.98372,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl,BENZYDAMINE HYDROCHLORIDE,Inactive +0.983895,CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,TENOFOVIR,Inactive +0.983905,COc1cccc(O)c1O,3-METHOXYCATECHOL,Inactive +0.9843,O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1,DI-O-DEMETHYLCURCUMIN,Inactive +0.984315,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,CITALOPRAM HYDROBROMIDE,Inactive +0.98432,NC(=O)CN1CCCC1=O,PIRACETAM,Inactive +0.984575,O=S(=O)([O-])CCS.[Na+],MESNA,Inactive +0.98496,COc1ccc(OC)c(C(O)C(C)N)c1.Cl,METHOXAMINE HYDROCHLORIDE,Inactive +0.985135,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,SULCONAZOLE NITRATE,Inactive +0.98515,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,TERBINAFINE HYDROCHLORIDE,Inactive +0.98516,Cc1c(O)c(=O)ccn1C,DEFERIPRONE,Inactive +0.98533,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],MEPENZOLATE BROMIDE,Inactive +0.98533,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,KATACINE,Inactive +0.98546,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],ROSUVASTATIN CALCIUM,Inactive +0.98549,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,TAZOBACTAM,Inactive +0.98552,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,CEFADROXIL,Inactive +0.98552,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,beta-CAROTENE [2mM],Inactive +0.985605,NC(CC(=O)O)C(=O)O,ASPARTIC ACID (L),Inactive +0.98587,Cl.NC(Cc1ccc(Cl)cc1)C(=O)O,FENCLONINE (+/-),Inactive