DEMONSTRATION

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  ADMET

Reference molecule:
CID1001_2319.sdf CID1002_5365247.sdf CID1003_68700.sdf CID1004_47811.sdf CID1005_41386.sdf CID1006_6536.sdf CID1007_5405.sdf CID1008_4528.sdf CID1009_3718.sdf CID1010_60663.sdf CID2001_1983.sdf CID2002m_5282455.sdf CID2003_2764.sdf CID2004_5904.sdf CID2005_23664709.sdf CID2006m_5487426.sdf CID2007_4369359.sdf CID2008_5486971.sdf CID2009_8775.sdf CID2010_5212.sdf CID2019_447043.sdf CID3001_121304016.sdf CID3002_2719.sdf CID3003_3652.sdf CID3004_392622.sdf CID3005_92727.sdf CID3006_101632004.sdf CID3007_447043.sdf CID_Ace inhibitor BG2_115370.sdf CID_Anakinra_139595263.sdf CID_Angiotensin (1-7)_123805.sdf CID_Arbidol_131411.sdf CID_Aspirin_2244.sdf CID_Atorvastatin_60823.sdf CID_Atovaquone_74989.sdf CID_Aviptadil_16132300.sdf CID_Azithromycin_447043.sdf CID_Baricitinib_44205240.sdf CID_Bromhexine hydrochloride_5702220.sdf CID_Bromocresol green_6451.sdf CID_Camostat_2536.sdf CID_Chloroquine_2719.sdf CID_Ciclesonide_6918155.sdf CID_Clopidogrel_60606.sdf CID_Cobicistat_25151504.sdf CID_Colchicine_6167.sdf CID_Darunavir_213039.sdf CID_Deferoxamine_2973.sdf CID_Defibrotide sodium_135565962.sdf CID_Dexamethasone_5743.sdf CID_Eicosapentaenoic acid_446284.sdf CID_Emtricitabine_60877.sdf CID_Favipiravir_492405.sdf CID_Fingolimod_107970.sdf CID_Hydroxychloroquine_3652.sdf CID_Ibuprofen_3672.sdf CID_Levamisole_26879.sdf CID_Lopinavir_92727.sdf CID_Losartan_3961.sdf CID_Methylprednisolone_6741.sdf CID_Naproxen_156391.sdf CID_Nintedanib_135423438.sdf CID_Omeprazole_4594.sdf CID_Oseltamivir_65028.sdf CID_Piclidenoson (IB-Meca)_123683.sdf CID_Remdesivir_121304016.sdf CID_Ritonavir_392622.sdf CID_Rivaroxaban_9875401.sdf CID_Ruxolitinib_25126798.sdf CID_Sildenafil_135398744.sdf CID_Tenofovir_464205.sdf CID_Tetrandrine_73078.sdf CID_Thalidomide_5426.sdf CID_Tofacitinib_9926791.sdf CID_Tradipitant_9916461.sdf CID_Tranexamic acid_5526.sdf CID_Valsartan_60846.sdf CIDwa0001_Azaribine_16574.sdf CIDwa0002_Ticrynafen_38409.sdf CIDwa0003_Benoxaprofen_39941.sdf CIDwa0004_Zomepirac_5733.sdf CIDwa0005_Nomifensine_4528.sdf CIDwa0006_Soprofen_5359.sdf CIDwa0007_Encainide_48041.sdf CIDwa0008_Temafloxacin_60021.sdf CIDwa0009_Flosequinan_4474062.sdf CIDwa0010_Fenfluramine_3337.sdf CIDwa0011_Terfenadine_5405.sdf CIDwa0012_Bromfenac_60726.sdf CIDwa0013_Mibefradil_60663.sdf CIDwa0014_Grepafloxacin_72474.sdf CIDwa0015_Astemizole_2247.sdf CIDwa0016_Cisapride_2769.sdf CIDwa0017_Troglitazone_5591.sdf CIDwa0018_Alosetron_2099.sdf CIDwa0019_Cerivastatin_446156.sdf CIDwa0020_Rapacuronium_5311399.sdf CIDwa0021_Etretinate_5282375.sdf CIDwa0022_Levomethadyl_15130.sdf CIDwa0023_Rofecoxib_5090.sdf CIDwa0024_Valdecoxib_119607.sdf CIDwa0027_Pemoline_4723.sdf CIDwa0028_Sibutramine_5210.sdf CIDwa0029_Lumiracoxib_151166.sdf CIDwa0030_Zimeldine_5365247.sdf CIDwa0031_Alpidem_54897.sdf CIDwa0032_Danthron_2950.sdf

Test molecule:
CID1001_2319.sdf CID1002_5365247.sdf CID1003_68700.sdf CID1004_47811.sdf CID1005_41386.sdf CID1006_6536.sdf CID1007_5405.sdf CID1008_4528.sdf CID1009_3718.sdf CID1010_60663.sdf CID2001_1983.sdf CID2002m_5282455.sdf CID2003_2764.sdf CID2004_5904.sdf CID2005_23664709.sdf CID2006m_5487426.sdf CID2007_4369359.sdf CID2008_5486971.sdf CID2009_8775.sdf CID2010_5212.sdf CID2019_447043.sdf CID3001_121304016.sdf CID3002_2719.sdf CID3003_3652.sdf CID3004_392622.sdf CID3005_92727.sdf CID3006_101632004.sdf CID3007_447043.sdf CID_Ace inhibitor BG2_115370.sdf CID_Anakinra_139595263.sdf CID_Angiotensin (1-7)_123805.sdf CID_Arbidol_131411.sdf CID_Aspirin_2244.sdf CID_Atorvastatin_60823.sdf CID_Atovaquone_74989.sdf CID_Aviptadil_16132300.sdf CID_Azithromycin_447043.sdf CID_Baricitinib_44205240.sdf CID_Bromhexine hydrochloride_5702220.sdf CID_Bromocresol green_6451.sdf CID_Camostat_2536.sdf CID_Chloroquine_2719.sdf CID_Ciclesonide_6918155.sdf CID_Clopidogrel_60606.sdf CID_Cobicistat_25151504.sdf CID_Colchicine_6167.sdf CID_Darunavir_213039.sdf CID_Deferoxamine_2973.sdf CID_Defibrotide sodium_135565962.sdf CID_Dexamethasone_5743.sdf CID_Eicosapentaenoic acid_446284.sdf CID_Emtricitabine_60877.sdf CID_Favipiravir_492405.sdf CID_Fingolimod_107970.sdf CID_Hydroxychloroquine_3652.sdf CID_Ibuprofen_3672.sdf CID_Levamisole_26879.sdf CID_Lopinavir_92727.sdf CID_Losartan_3961.sdf CID_Methylprednisolone_6741.sdf CID_Naproxen_156391.sdf CID_Nintedanib_135423438.sdf CID_Omeprazole_4594.sdf CID_Oseltamivir_65028.sdf CID_Piclidenoson (IB-Meca)_123683.sdf CID_Remdesivir_121304016.sdf CID_Ritonavir_392622.sdf CID_Rivaroxaban_9875401.sdf CID_Ruxolitinib_25126798.sdf CID_Sildenafil_135398744.sdf CID_Tenofovir_464205.sdf CID_Tetrandrine_73078.sdf CID_Thalidomide_5426.sdf CID_Tofacitinib_9926791.sdf CID_Tradipitant_9916461.sdf CID_Tranexamic acid_5526.sdf CID_Valsartan_60846.sdf CIDwa0001_Azaribine_16574.sdf CIDwa0002_Ticrynafen_38409.sdf CIDwa0003_Benoxaprofen_39941.sdf CIDwa0004_Zomepirac_5733.sdf CIDwa0005_Nomifensine_4528.sdf CIDwa0006_Soprofen_5359.sdf CIDwa0007_Encainide_48041.sdf CIDwa0008_Temafloxacin_60021.sdf CIDwa0009_Flosequinan_4474062.sdf CIDwa0010_Fenfluramine_3337.sdf CIDwa0011_Terfenadine_5405.sdf CIDwa0012_Bromfenac_60726.sdf CIDwa0013_Mibefradil_60663.sdf CIDwa0014_Grepafloxacin_72474.sdf CIDwa0015_Astemizole_2247.sdf CIDwa0016_Cisapride_2769.sdf CIDwa0017_Troglitazone_5591.sdf CIDwa0018_Alosetron_2099.sdf CIDwa0019_Cerivastatin_446156.sdf CIDwa0020_Rapacuronium_5311399.sdf CIDwa0021_Etretinate_5282375.sdf CIDwa0022_Levomethadyl_15130.sdf CIDwa0023_Rofecoxib_5090.sdf CIDwa0024_Valdecoxib_119607.sdf CIDwa0027_Pemoline_4723.sdf CIDwa0028_Sibutramine_5210.sdf CIDwa0029_Lumiracoxib_151166.sdf CIDwa0030_Zimeldine_5365247.sdf CIDwa0031_Alpidem_54897.sdf CIDwa0032_Danthron_2950.sdf