{"text_format":"2","workbook":"xls","n_sheets":2,"sheets":["Compound and activity","Activity Distribution"],"not_rendered":{"charts":0,"images":0,"macros":0,"external_links":1,"defined_names":0,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"run_cost":"one","rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900","formulas":"cached_only"}

{"sheet":"Compound and activity","index":0,"n_rows":141,"n_cols":6,"rows_kept":141,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Training Set"]
["SMILES","Name","IC50_nM","uM",null,"Activity"]
["Brc1c(C(OC)=O)c(CSC[C@H](Nc2scc(n2)-c2ccc([N+](=O)[O-])cc2)c2onc(n2)C)c([O-])cc1OC","Compound4",160,0.16,6.795880017344075,1]
["S1C[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CC[C@@H]2O)C(=O)[C@@H]([NH3+])C)COC(=O)c2c(C1)c(O)cc(O)c2C)C(=O)N[C@H](C(=O)[O-])C","Compound3",1.5,0.0015,8.823908740944319,1]
["O=C(Nc1[nH+]cn(c1)-c1cc(c2[nH]c(nc2c1)NC(=O)NCC)-c1ncccc1)C1CC1","Compound120",4,0.004,8.397940008672037,1]
["O=C(Nc1[nH+]cn(c1)-c1cc(-n2nccc2)c2[nH]c(nc2c1)NC(=O)NCC)C1CC1","Compound119",4,0.004,8.397940008672037,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1ccccc1)C","Compound24",1700,1.7,5.769551078621726,1]
["Clc1c(Cl)c([nH]c1C(=O)NC1CCN(CC1)c1sc(cn1)C(=O)[O-])C","Compound53",25,0.025,7.6020599913279625,1]
["s1c(c(nc1-c1cccnc1)-c1ccccc1)-c1n[nH]c(c1)C(OCC)=O","Compound131",70,0.07,7.154901959985743,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c([nH+]c1-c1ccccc1)N1CCOCC1","Compound124",630,0.63,6.200659450546418,1]
["Clc1c2OC(=O)C(NC(=O)c3cc(C\\C=C(\\C)/C)c(O)cc3)=C([O-])c2ccc1O[C@@H]1OC(C)(C)[C@H](OC)[C@@H](OC(=O)c2[nH]c(cc2)C)[C@H]1O","Compound57",1200,1.2,5.920818753952375,1]
["Clc1c(Cl)c([nH]c1C(=O)NC1CCN(CC1)c1cc([nH+]c2c1cccc2)C(=O)[O-])C","Compound51",0.89999998,0.0008999999800000001,9.045757500211664,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1cccnc1)CO","Compound128",670,0.67,6.173925197299173,1]
["Fc1ccc(cc1)CCC(OC1=C(Oc2c(C1=O)c(O)cc(OC(=O)CCc1ccc(F)cc1)c2)c1cc(O)c([O-])cc1)=O","Compound94",720,0.72,6.142667503568731,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2)-c1cccnc1)NCC","Compound81",81,0.081,7.0915149811213505,1]
["O1[C@H](Oc2cc3OC(=O)C(NC(=O)c4cc(C\\C=C(\\C)/C)c(O)cc4)=C([O-])c3cc2)[C@H](O)[C@H](OC(=O)N)[C@@H](O)C1(C)C","Compound2",3,0.003,8.522878745280337,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2-n1nccc1)-c1cncnc1)NCC","Compound118",4,0.004,8.397940008672037,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)CCc4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]3OC(=O)CCc3ccc(O)cc3)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound102",2390,2.39,5.621602099051863,1]
["O=C(Nc1[nH]c2cc(C)c(cc2n1)-c1cccnc1)NCC","Compound86",61,0.061,7.214670164989233,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2NC)-c1cccnc1)NCC","Compound113",5,0.005,8.301029995663981,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)c4ccc(cc4)CCC)[C@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(cc3)CCC)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound98",770,0.77,6.113509274827518,1]
["s1c(-c2n[nH]c(SC)c2)c(nc1-c1ccccc1)C","Compound23",3500,3.5,5.455931955649724,1]
["O=C(Nc1[nH]c2cc(c(cc2n1)-c1cccnc1)-c1cncnc1)NCC","Compound88",120,0.12,6.920818753952375,1]
["s1c(c(nc1-c1cccnc1)C1CCCCC1)-c1n[nH]c(c1)C(OCC#C)=O","Compound137",4,0.004,8.397940008672037,1]
["Fc1cc(Nc2nc(nc(n2)Nc2cc(F)ccc2)Nc2cc(C)c(cc2)C(=O)NCC[N+](C)(C)C)ccc1","Compound54",670,0.67,6.173925197299173,1]
["s1c(c(nc1-c1cccnc1)C1CCCCC1)-c1n[nH]c(c1)C(OCC#CC)=O","Compound134",4,0.004,8.397940008672037,1]
["O(C)c1cc2[nH]c(nc2cc1-c1cccnc1)NC(=O)NCC","Compound87",130,0.13,6.886056647693163,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C1c1cc(O)c([O-])cc1)c(O)cc(c2)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","Compound109",260,0.26,6.585026652029182,1]
["s1c(-c2n[nH]c(c2)C(OCC#CC)=O)c(nc1-c1cccnc1)C(C)=C","Compound136",14,0.014,7.853871964321762,1]
["s1c(-c2n[nH]c(c2)C(OCC#C)=O)c([nH+]c1-c1cccnc1)N1CCCCC1","Compound37",11,0.011,7.958607314841775,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)c4ccc(OCC)cc4)[C@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OCC)cc3)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound97",430,0.43,6.366531544420413,1]
["s1c(-c2n[nH]c(c2)CC)c(nc1-c1sccc1)C","Compound22",4800,4.8,5.318758762624412,1]
["Fc1ccc(cc1)CCC(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC1=C(Oc2c(C1=O)c(O)cc([O-])c2)c1cc(O)c([O-])cc1)COC(=O)CCc1ccc(F)cc1)=O","Compound105",780,0.78,6.107905397309519,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound108",100,0.1,7,1]
["Fc1cccnc1-c1cc(cc2N=C([NH2+]c12)NC(=O)NCC)C1=CC(=O)N(C=C1)C","Compound121",4,0.004,8.397940008672037,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2)-c1ccccc1)NCC","Compound82",400,0.4,6.3979400086720375,1]
["s1c(c(nc1-c1cccnc1)C1CC1)-c1n[nH]c(c1)C(OCC)=O","Compound130",240,0.24,6.619788758288394,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2-n1nccc1)-c1cccnc1)NCC","Compound91",4,0.004,8.397940008672037,1]
["s1c(-c2n[nH]c(c2)C(=O)NCC)c([nH+]c1-c1cccnc1)N1CCCCC1","Compound30",90,0.09,7.045757490560675,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1cccnc1)C","Compound125",330,0.33,6.481486060122112,1]
["O=C(NC=1N=C[C@H](N=1)c1cc(c2[NH2+]C(=Nc2c1)NC(=O)NCC)-c1cncnc1)C1CC1","Compound123",4,0.004,8.397940008672037,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2-c1cccnc1)-c1cccnc1)NCC","Compound114",6,0.006,8.221848749616356,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c([nH+]c1-c1cccnc1)N1CCC(CC1)C","Compound126",1050,1.05,5.978810700930062,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1ccccc1)CCC","Compound25",800,0.8,6.096910013008056,1]
["O=C(Nc1[nH]c2c(n1)cc(cc2-c1ncccc1)-c1cccnc1)NCC","Compound92",4,0.004,8.397940008672037,1]
["Fc1cc2[nH]c(nc2cc1-c1cccnc1)NC(=O)NCC","Compound85",33,0.033,7.481486060122112,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)Cc4ccc(cc4)C)[C@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(cc3)C)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound100",2210,2.21,5.655607726314889,1]
["s1c(-c2n[nH]c(SC)c2)c(nc1-c1sccc1)C","Compound20",2900,2.9,5.537602002101044,1]
["O1[C@@H](C)[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H](O)[C@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H]1O[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(O)c2)c1ccc(O)cc1","Compound110",3110,3.11,5.507239610973162,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1sccc1)C","Compound21",2600,2.6,5.585026652029182,1]
["s1c(c(nc1-c1ccccc1)-c1ccccc1)-c1n[nH]c(c1)C(OCC)=O","Compound26",140,0.14,6.853871964321762,1]
["s1c(c(nc1-c1cccnc1)C1CCCCC1)-c1n[nH]c(c1)C(=O)NCC","Compound34",62,0.062,7.207608310501746,1]
["s1c(-c2n[nH]c(c2)C(=O)NCC)c(nc1-c1cccnc1)[C@@H]1C[C@@H]([NH2+]C1)C","Compound33",82,0.082,7.086186147616283,1]
["s1c(-c2n[nH]c(c2)C(OC)=O)c([nH+]c1-c1ccccc1)N1CCC(O)CC1","Compound135",1080,1.08,5.96657624451305,1]
["s1c(-c2n[nH]c(c2)C(OCC#CC)=O)c(nc1-c1cccnc1)COC","Compound133",14,0.014,7.853871964321762,1]
["O=C(Nc1[nH+]cn(c1)-c1cc2nc([nH]c2cc1)NC(=O)NCC)C1CC1","Compound84",4,0.004,8.397940008672037,1]
["s1c(c(nc1-c1cccnc1)C1CCCCC1)-c1n[nH]c(c1)C(OCC)=O","Compound129",120,0.12,6.920818753952375,1]
["Fc1ccc(cc1)CCCC(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC1=C(Oc2c(C1=O)c(O)cc([O-])c2)c1cc(O)c([O-])cc1)COC(=O)CCCc1ccc(F)cc1)=O","Compound106",2980,2.98,5.525783735923745,1]
["s1c(-c2nc(sc2)Nc2ccc(cc2)C(=O)[O-])c([nH+]c1NC(=O)CC)C","Compound60",1100,1.1,5.958607314841775,1]
["O=C(NC)c1cc(cc2nc([nH]c12)NC(=O)NCC)-c1cccnc1","Compound90",5,0.005,8.301029995663981,1]
["Clc1cc(Nc2nc(nc(Oc3cc(c[n+]([O-])c3)CCC(O)=C)n2)N)cc(Cl)c1","Compound55",390,0.39,6.4089353929735005,1]
["O(C)c1cc2[nH]c(nc2cc1-c1cnc(OC)nc1)NC(=O)NCC","Compound117",15,0.015,7.823908740944319,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)CCc4ccc(cc4)C)[C@H](O)[C@H](O)[C@H]3OC(=O)CCc3ccc(cc3)C)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound104",2090,2.09,5.679853713888946,1]
["O=C(NC=1N=C[C@@H](N=1)c1cc(-n2nccc2)c2[NH2+]C(=Nc2c1)NC(=O)NCC)C1CC1","Compound122",4,0.004,8.397940008672037,1]
["s1c(cc(S(=O)([O-])=Nc2cc(F)ccc2)c1C)-c1n[nH]c(c1)C(F)(F)F","Compound64",1000000,1000,3,0]
["S1\\C(=C/c2cccc(OC)c2O)\\C(=O)N(CCC(=O)[O-])C1=S","Compound18",680000,680,3.1674910872937634,0]
["s1cc(nc1NS(=O)(=O)c1ccc(cc1)C(OCC)=O)-c1ccc(OC)cc1O","Compound44",500000,500,3.3010299956639813,0]
["s1cc(nc1Nc1ccc(cc1)C(=O)[O-])-c1ccc(O)cc1O","Compound38",56000,56,4.251811972993799,0]
["s1cc(nc1Nc1cc(C(=O)[O-])c(O)cc1)-c1ccc(O)cc1O","Compound40",36000,36,4.443697499232713,0]
["O1CCN(CC1)c1nc(nc(n1)N\\N=C\\c1cccnc1)Nc1ccc(OC)cc1","Compound69",1000000,1000,3,0]
["S1\\C(=C/c2cccc(OC)c2O)\\C(=O)N(Cc2cc([N+](=O)[O-])ccc2)C1=O","Compound12",1000000,1000,3,0]
["BrC1=CC(\\C=C\\2/SC(=S)N(CC(=O)[O-])C/2=O)=C(O)[C@@H](OC)C1","Compound9",1000000,1000,3,0]
["s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)-c1ccc(O)cc1O","Compound41",25000,25,4.6020599913279625,0]
["S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\\C=C(\\C(=O)NCC)/C#N","Compound66",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2cc(O)c(cc2)C(=O)[O-])c(nc1N)C","Compound75",67000,67,4.173925197299174,0]
["Clc1cc(\\C=C\\2/SC(=O)N(CC(=O)[O-])C/2=O)c(O)cc1","Compound11",1000000,1000,3,0]
["O1[C@@H](Oc2ccc3c(OC(=O)C(NC(=O)c4cc(C\\C=C(\\C)/C)c(O)cc4)=C3[O-])c2C)[C@H](O)[C@H](OC(=O)N)[C@@H](OC)C1(C)C","Compound56",28000,28,4.552841968657781,0]
["S1\\C(=C/c2ccccc2O)\\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S","Compound16",1000000,1000,3,0]
["Oc1cc([O-])ccc1-c1n[nH]c(CCC(=O)[O-])c1-c1[nH]c2c(n1)cccc2","Compound46",500000,500,3.3010299956639813,0]
["Fc1ccc(cc1)CCCCC(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC1=C(Oc2c(C1=O)c(O)cc([O-])c2)c1cc(O)c([O-])cc1)COC(=O)CCCCc1ccc(F)cc1)=O","Compound107",5020,5.02,5.29929628285498,0]
["O(c1c(n[nH]c1C)-c1ccc([O-])cc1O)c1ccc(cc1)C(=O)[O-]","Compound45",500000,500,3.3010299956639813,0]
["P(O)(=O)([O-])CC1=CC(Oc2c1ccc(O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3[nH]c(cc3)C)[C@H]1O)c2C)=O","Compound59",714000,714,3.146301788223826,0]
["s1c(-c2nc(sc2)Nc2ccc(O)cc2)c(nc1N)C","Compound76",125000,125,3.9030899869919438,0]
["s1c(-c2nc(sc2)Nc2ccc(S(=O)([O-])=[NH])cc2)c([nH+]c1NC(=O)c1ccccc1)C","Compound63",1000000,1000,3,0]
["S1\\C(=C/c2cc(O)ccc2)\\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S","Compound14",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2cc(C(=O)[O-])c(O)cc2)c(nc1N)C","Compound77",1000000,1000,3,0]
["s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1ccc(O)cc1O","Compound39",39000,39,4.4089353929735005,0]
["o1nc(N)c(n1)-n1nnc(C(=O)N\\N=C\\c2ccc(O)cc2O)c1CC","Compound48",500000,500,3.3010299956639813,0]
["s1c(-c2nc(sc2)Nc2ccc(cc2)C(=O)[O-])c(nc1NC(=O)C)C","Compound72",5500,5.5,5.259637310505756,0]
["Brc1cc(\\C=C\\2/SC(=S)N(C/2=O)c2cc(ccc2)C(=O)[O-])c(O)c(OC)c1","Compound19",70000,70,4.154901959985743,0]
["S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\\C=C(\\C(=O)N[C@@H]1CCS(=O)(=O)C1)/C#N","Compound68",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2ccc(S(=O)([O-])=[NH])cc2)c(nc1NC(=O)C)C","Compound61",700000,700,3.154901959985743,0]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)CCc4ccc(OCC)cc4)[C@H](O)[C@H](O)[C@H]3OC(=O)CCc3ccc(OCC)cc3)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound103",5390,5.39,5.268411234813261,0]
["S1\\C(=C/c2cc([N+](=O)[O-])ccc2[O-])\\C(=O)N(CCC(=O)[O-])C1=S","Molecule",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2ccc(O)cc2)c(nc1NC(=O)C)C","Compound74",30000,30,4.522878745280337,0]
["O1c2cc(ccc2OC1)-c1c(n[nH]c1C(=O)[O-])-c1cc(CC)c(O)cc1O","Compound47",500000,500,3.3010299956639813,0]
["S1\\C(=C/c2ccccc2O)\\C(=O)N(CCC(=O)[O-])C1=O","Compound17",1000000,1000,3,0]
["s1cc(nc1Nc1ccc(S(=O)(=O)Nc2noc(c2)C)cc1)-c1ccc(O)cc1O","Compound42",46000,46,4.337242168318426,0]
["S1CC(=NN=C1[NH2+]C1CC1)c1cc(n(c1C)-c1ccc(S(=O)(=O)N)cc1)C","Compound71",1000000,1000,3,0]
["s1c(nnc1-c1ccccc1)-c1c(n[nH]c1CCC(O)=C)-c1cc(CC)c(O)cc1O","Compound43",500000,500,3.3010299956639813,0]
["S1\\C(=C/c2ccc(O)cc2O)\\C(=O)N(CCC(=O)[O-])C1=S","Compound6",204000,204,3.6903698325741017,0]
["Oc1cc([O-])c(cc1)C(=O)N\\N=C(\\Cn1nc([N+](=O)[O-])nc1)/C","Compound49",500000,500,3.3010299956639813,0]
["s1c(-c2nc(sc2)Nc2ccc(cc2)C(=O)[O-])c([nH+]c1NC(=O)c1ccccc1)C","Compound62",1000000,1000,3,0]
["Fc1cc(ccc1OC)C[NH+](CC=1NC(=O)N[C@H](C)C=1C(OCC)=O)CC","Compound70",1000000,1000,3,0]
["Clc1cc(\\C=C\\2/SC(=S)N(CCC(=O)[O-])C/2=O)c(O)cc1","Compound7",64000,64,4.1938200260161125,0]
["Testing Set"]
["SMILES","Name","IC50_nM",null,null,"Activity"]
["O=C(Nc1[nH]c2c(n1)cc(cc2)-c1cncnc1)NCC","Compound83",20,0.02,7.698970004336019,1]
["Fc1ccc(cc1)CCC(OC[C@H]1O[C@@H](OC2=C(Oc3c(C2=O)c(O)cc([O-])c3)c2cc(O)c([O-])cc2)[C@H](O)[C@@H](O)[C@H]1O)=O","Compound96",1400,1.4,5.853871964321762,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c([nH+]c1-c1ccccc1)N1CCCCC1","Compound27",210,0.21,6.6777807052660805,1]
["s1c(-c2n[nH]c(c2)C(OC)=O)c([nH+]c1-c1cccnc1)N1CCCCC1","Compound36",56,0.056,7.251811972993799,1]
["Clc1ccc(cc1)-c1nc(sc1-c1n[nH]c(c1)C(=O)NCC)-c1cccnc1","Compound35",47,0.047,7.327902142064282,1]
["O(C(=O)c1cc(cc2nc([nH]c12)NC(=O)NCC)-c1cccnc1)C","Compound89",4,0.004,8.397940008672037,1]
["s1c(-c2n[nH]c(c2)C(=O)NCC)c(nc1-c1cccnc1)C","Compound29",350,0.35,6.455931955649724,1]
["O=C(NC=1[NH2+]c2cc(c(cc2N=1)-c1cccnc1)C1CCCCC1)NCC","Compound112",120,0.12,6.920818753952375,1]
["s1c(-c2n[nH]c(c2)C(OCC)=O)c(nc1-c1cccnc1)COC","Compound127",280,0.28,6.552841968657781,1]
["Fc1cccnc1-c1cc(cc2nc([nH]c12)NC(=O)NCC)-c1cccnc1","Compound115",4,0.004,8.397940008672037,1]
["Brc1cc([nH]c1C)C(=O)NC1CCN(CC1)c1ncccc1[N+](=O)[O-]","Compound50",3000,3,5.522878745280337,1]
["Fc1ccc(cc1)CC(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC1=C(Oc2c(C1=O)c(O)cc([O-])c2)c1cc(O)c([O-])cc1)COC(=O)Cc1ccc(F)cc1)=O","Compound101",1050,1.05,5.978810700930062,1]
["s1c(-c2n[nH]c(c2)C(=O)NCC)c(nc1-c1cccnc1)[C@@H]1C[C@@H]([NH2+]CC1)C","Compound31",40,0.04,7.3979400086720375,1]
["s1c(-c2n[nH]c(c2)C(=O)NCC)c(nc1-c1cccnc1)[C@H]1C[C@H]([NH2+]CC1)C","Compound32",3400,3.4,5.468521082957745,1]
["s1c(-c2n[nH]c(c2)C(OCC#CC)=O)c([nH+]c1-c1cccnc1)N1CCCCC1","Compound132",4,0.004,8.397940008672037,1]
["Brc1c(C(OC)=O)c(CSC[C@H](Nc2scc(n2)-c2ccc([N+](=O)[O-])cc2)C(OC)=O)c([O-])cc1OC","Compound5",490,0.49,6.309803919971486,1]
["Fc1ccc(cc1)C(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC1=C(Oc2c(C1=O)c(O)cc([O-])c2)c1cc(O)c([O-])cc1)COC(=O)c1ccc(F)cc1)=O","Compound99",380,0.38,6.42021640338319,1]
["O(Cc1ccccc1)c1cc(cc2nc([nH]c12)NC(=O)NCC)-c1cccnc1","Compound116",18,0.018,7.7447274948966935,1]
["Clc1c(Cl)c([nH]c1C(=O)NC1CCN(CC1)c1nc(Cl)cc(c1)C(=O)N)C","Compound52",14,0.014,7.853871964321762,1]
["O1c2c(C(=O)C(O[C@@H]3O[C@H](COC(=O)CCc4ccc(cc4)C)[C@H](O)[C@H](O)[C@H]3O)=C1c1cc(O)c([O-])cc1)c(O)cc([O-])c2","Compound95",1790,1.79,5.747146969020107,1]
["s1c(c(nc1-c1cccnc1)-c1ccccc1)-c1n[nH]c(c1)C(=O)NCC","Compound28",45,0.045,7.346787486224656,1]
["O1c2c(C(=O)C(OC(=O)CCc3ccc(cc3)C)=C1c1cc(O)c([O-])cc1)c(O)cc(OC(=O)CCc1ccc(cc1)C)c2","Compound93",1660,1.66,5.779891911959945,1]
["s1c(cc(S(=O)(=O)NCc2ccc(OC)cc2)c1C)-c1n[nH]c(c1)C(F)(F)F","Compound65",1000000,1000,3,0]
["S1\\C(=C/c2cccc(OC)c2O)\\C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=S","Compound13",1000000,1000,3,0]
["Oc1ccc(cc1)\\C=C\\c1ccccc1-c1cc2nc([nH]c2cc1)NC(OCC)=O","Compound111",20000,20,4.698970004336019,0]
["s1c(-c2nc(sc2)Nc2ccc(N(C)C)cc2)c(nc1NC(=O)C)C","Compound79",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2ccc(S(=O)([O-])=[NH])cc2)c(nc1N)C","Compound73",8200,8.2,5.086186147616283,0]
["Clc1cc(\\C=C\\2/SC(=O)N(Cc3cc([N+](=O)[O-])ccc3)C/2=O)c(O)cc1","Compound10",1000000,1000,3,0]
["Clc1cc(\\C=C\\2/SC(=S)N(C/2=O)c2cc(ccc2)C(=O)[O-])c(O)cc1","Compound15",1000000,1000,3,0]
["s1c(-c2nc(sc2)Nc2cc(ccc2)C(=O)[O-])c(nc1NC(=O)C)C","Compound78",1000000,1000,3,0]
["S1\\C(=C/c2cc(O)c(O)cc2)\\C(=O)N(CCC(=O)[O-])C1=S","Compound8",1000000,1000,3,0]
["Oc1ccc(cc1)\\C=C\\c1cc2nc([nH]c2cc1)NC(OCC)=O","Compound80",20000,20,4.698970004336019,0]
["O1Cc2c(cc(cc2)-c2oc(cc2)\\C=C(/C#N)\\c2[nH]c3c(n2)cccc3)C1=O","Compound67",1000000,1000,3,0]
["P(O)(=O)([O-])CC1=CC(Oc2c1ccc(O[C@@H]1OC(C)(C)[C@H](OC)[C@@H](OC(=O)c3[nH]c(cc3)C)[C@H]1O)c2C)=O","Compound58",83000,83,4.080921907623926,0]

{"sheet":"Activity Distribution","index":1,"n_rows":9,"n_cols":3,"rows_kept":9,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Bin(nM)","Training set","Testing set"]
["0.1-5",16,3]
["6-100",14,7]
["100-200",5,1]
["200-500",6,6]
["500-1000",7,0]
["1000-2000",5,4]
["2000-5000",9,2]
[">5000",41,12]