"Molecule ChEMBL ID","Molecular Weight","AlogP","Smiles","IC50"
"CHEMBL1076221",418.84,3.48,"Clc1ccc2OCCC(N3C(=O)Nc4cnc(nc34)n5cnc6ccccc56)c2c1",500.0
"CHEMBL1077431",376.46,4.05,"Cc1cc(cc(C)c1O)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",88.0
"CHEMBL1077575",414.47,3.58,"O=C(CC#N)Nc1cccc(c1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",303.0
"CHEMBL1077842",476.56,2.37,"O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2",52.0
"CHEMBL1078159",414.47,2.98,"O=C(NCC#N)c1cccc(c1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",545.0
"CHEMBL1078166",414.47,3.58,"O=C(CC#N)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",10.0
"CHEMBL1078228",432.46,3.12,"Fc1cc(Nc2nccc(n2)c3ccc(cc3)C(=O)NCC#N)ccc1N4CCOCC4",116.0
"CHEMBL1078274",378.43,3.44,"COc1cc(ccc1O)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",3.0
"CHEMBL1078276",437.57,4.24,"CS(=O)(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2",11.0
"CHEMBL1078363",428.5,3.29,"Cc1cc(ccc1C(=O)NCC#N)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",65.0
"CHEMBL1078370",428.5,3.32,"CN(CC#N)C(=O)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",298.0
"CHEMBL1078688",453.57,3.22,"CS(=O)(=O)Nc1ccc(cc1)c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2",12.0
"CHEMBL1078720",458.57,4.25,"CCN(CC)CCCOc1ccc(Nc2nccc(n2)c3ccc(cc3)C(=O)NCC#N)cc1",166.0
"CHEMBL1078767",453.57,3.22,"CS(=O)(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2",16.0
"CHEMBL1078889",487.61,2.49,"CS(=O)(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2",2.0
"CHEMBL1078934",427.51,2.89,"CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4ccc(cc4)C(=O)NCC#N)cc2",41.0
"CHEMBL1078984",357.42,3.6,"N#Cc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",533.0
"CHEMBL1079078",439.54,3.22,"CS(=O)(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCC(O)CC4)n2",6.0
"CHEMBL1079121",482.47,4.0,"FC(F)(F)c1cc(Nc2nccc(n2)c3ccc(cc3)C(=O)NCC#N)ccc1N4CCOCC4",374.0
"CHEMBL1079525",384.4,2.83,"O=C1Nc2cnc(nc2N1C3CCOc4ccccc34)n5cnc6ccccc56",170.0
"CHEMBL1079593",420.38,3.11,"Fc1ccc2ncn(c3ncc4NC(=O)N([C@@H]5CCOc6c(F)cccc56)c4n3)c2c1",26.0
"CHEMBL1079689",347.42,3.31,"Nc1cccc(c1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",322.0
"CHEMBL1080110",402.39,2.97,"Fc1ccc2C(CCOc2c1)N3C(=O)Nc4cnc(nc34)n5cnc6ccccc56",95.0
"CHEMBL1080151",434.48,3.06,"C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4",25.0
"CHEMBL1080322",370.8,2.46,"Clc1ccc2ncn(c3ncc4NC(=O)N(C5CCOCC5)c4n3)c2c1",393.0
"CHEMBL1080332",403.35,2.66,"Fc1cccc(CN2C(=O)Nc3cnc(nc23)n4cnc5ccc(cc45)C#N)c1F",270.0
"CHEMBL1080394",332.41,3.72,"C1CN(CCO1)c2ccc(Nc3nccc(n3)c4ccccc4)cc2",467.0
"CHEMBL1080411",377.45,3.31,"COc1cc(ccc1N)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",16.0
"CHEMBL1080955",426.52,4.28,"Cc1nccn1Cc2ccc(cc2)c3ccnc(Nc4ccc(cc4)N5CCOCC5)n3",81.0
"CHEMBL1081190",402.39,2.97,"Fc1ccc2OCCC(N3C(=O)Nc4cnc(nc34)n5cnc6ccccc56)c2c1",83.0
"CHEMBL1081291",410.86,5.92,"COc1cc(Nc2oc3c(cccc3n2)c4cccc(Cl)c4)cc(OC)c1OC",440.0
"CHEMBL1081376",418.84,3.48,"Clc1cccc2C(CCOc12)N3C(=O)Nc4cnc(nc34)n5cnc6ccccc56",840.0
"CHEMBL1081379",436.83,3.62,"Fc1cccc2[C@@H](CCOc12)N3C(=O)Nc4cnc(nc34)n5cnc6ccc(Cl)cc56",56.0
"CHEMBL1081485",475.55,5.1,"COc1cc(Nc2oc3c(cccc3n2)c4ccc(CN5CCOCC5)cc4)cc(OC)c1OC",14.0
"CHEMBL1081664",484.56,4.72,"CN(C)C(=O)c1ccc(Nc2oc3c(cccc3n2)c4ccc(cc4)C(=O)N5CCOCC5)cc1C",8.0
"CHEMBL1081975",427.46,5.81,"COc1cc(Nc2oc3c(cccc3n2)c4ccc5ncccc5c4)cc(OC)c1OC",8.0
"CHEMBL1081977",469.52,4.64,"COc1cc(Nc2oc3c(cccc3n2)c4ccc(NS(=O)(=O)C)cc4)cc(OC)c1OC",5.0
"CHEMBL1082022",492.53,5.02,"CNC(=O)c1ccc(Nc2oc3c(cccc3n2)c4cc(F)c(CN5CCOCC5)c(F)c4)cc1C",5.0
"CHEMBL1087269",415.5,3.53,"C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4",5.0
"CHEMBL1088030",416.49,2.92,"C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4",3.0
"CHEMBL1088856",499.57,4.77,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2",20.0
"CHEMBL1089773",515.61,4.83,"CN1CCN(CC1)c2ccc(cc2)c3cnc4cccc(c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3",4.3
"CHEMBL1089814",489.55,4.96,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(CN5CCOCC5)cc4F)c3n2",501.0
"CHEMBL1089833",519.62,4.22,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2",14.0
"CHEMBL1091565",485.54,4.46,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(cc4)C(=O)N5CCOCC5)c3n2",72.0
"CHEMBL1092588",471.56,4.82,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(CN5CCOCC5)cc4)c3n2",120.0
"CHEMBL1092925",564.66,3.62,"CN1CCN(CC1)c2ccc(cn2)c3cnc4cccc(c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3",6.8
"CHEMBL1093119",544.6,4.86,"Cc1cc(ccc1C(=O)N2CCOCC2)c3cnc4cccc(c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3",3.1
"CHEMBL1093454",485.58,5.13,"COc1cc(cc(OC)c1OC)c2cnc3cccc(c4ccc(CN5CCOCC5)c(C)c4)c3n2",195.0
"CHEMBL1093749",465.53,3.9,"CNS(=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4",42.0
"CHEMBL1231124",348.77,3.01,"C[C@H](Nc1ncc(Cl)c(Nc2cc(C)n[nH]2)n1)c3ncc(F)cn3",58.0
"CHEMBL1287853",524.69,4.82,"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C",3.0
"CHEMBL1289095",299.35,3.67,"CC(C)[C@H](C)Nc1nc2C=CNC(=O)c2c3cc(F)ccc13",27.0
"CHEMBL1289097",353.32,4.21,"CC(C)[C@@H](Nc1nc2C=CNC(=O)c2c3cc(F)ccc13)C(F)(F)F",25.5
"CHEMBL1289217",315.35,2.65,"CC(C)(CO)CNc1nc2C=CNC(=O)c2c3cc(F)ccc13",274.0
"CHEMBL1289991",328.38,3.6,"O=C1NC=Cc2nc(NCc3ccncc3)c(cc12)c4ccccc4",1400.0
"CHEMBL1290309",313.38,4.06,"CC(Nc1nc2C=CNC(=O)c2c3cc(F)ccc13)C(C)(C)C",26.0
"CHEMBL1290424",320.33,3.22,"Fc1ccc2c(NCc3ccccn3)nc4C=CNC(=O)c4c2c1",1115.0
"CHEMBL1290534",366.44,3.28,"CN1CCC(CC1)N(C2CC2)c3nc4C=CNC(=O)c4c5cc(F)ccc35",540.0
"CHEMBL1290767",374.2,5.27,"Fc1ccc2c(Nc3c(Cl)cccc3Cl)nc4C=CNC(=O)c4c2c1",14.0
"CHEMBL1290769",283.31,3.18,"Fc1ccc2c(NC3CCC3)nc4C=CNC(=O)c4c2c1",75.0
"CHEMBL1364913",249.71,2.24,"Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1",1421.0
"CHEMBL1459746",395.46,3.49,"CCN1CC(=Cc2ccc(OC)c(O)c2)C(=O)C(=Cc3ccc(OC)c(O)c3)C1",1500.0
"CHEMBL1543839",333.56,3.02,"ClC1=C(Cl)C(=O)N(COC(=O)c2ccccc2Cl)N=C1",1199.0
"CHEMBL1615027",482.5,2.68,"COc1cc(F)c(CC(=O)N2CCN(CC2)c3nc(Nc4cc(C)n[nH]4)c5cccn5n3)c(F)c1",1.8
"CHEMBL1630789",385.5,3.1,"C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)Nc4cc(C)ns4",510.0
"CHEMBL1630791",303.37,0.62,"C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CO",480.0
"CHEMBL1650698",358.36,3.06,"C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4",3.0
"CHEMBL1650725",328.36,2.66,"C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3",4.0
"CHEMBL1650727",349.76,2.97,"C[C@@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3",823.0
"CHEMBL1650729",393.22,3.12,"C[C@H](Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3",10.0
"CHEMBL1650731",361.36,2.25,"C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3",415.5
"CHEMBL1650735",415.43,1.89,"COc1cc(Nc2cc(nc(N[C@@H](C)c3ncc(F)cn3)n2)N4CCOCC4)n[nH]1",20.0
"CHEMBL1650737",449.88,2.54,"COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2Cl)n[nH]1",47.0
"CHEMBL1682363",413.49,2.76,"O=C(Cc1ccccc1)N2CCN(CC2)c3nc(Nc4ccccn4)c5cccn5n3",190.0
"CHEMBL1682365",419.51,2.82,"O=C(Cc1ccccc1)N2CCN(CC2)c3nc(Nc4nccs4)c5cccn5n3",59.0
"CHEMBL1682367",416.49,2.4,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)Cc5ccccc5)n[nH]1",2.8
"CHEMBL1682369",354.42,1.56,"CCC(=O)N1CCN(CC1)c2nc(Nc3cc(C)[nH]n3)c4cccn4n2",22.0
"CHEMBL1682371",402.46,2.47,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)c5ccccc5)n[nH]1",2.2
"CHEMBL1682373",416.49,2.78,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)c5ccccc5C)n[nH]1",3.0
"CHEMBL1682375",427.47,2.34,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)c5ccccc5C#N)n[nH]1",6.0
"CHEMBL1682377",432.49,2.48,"COc1ccccc1C(=O)N2CCN(CC2)c3nc(Nc4cc(C)[nH]n4)c5cccn5n3",3.5
"CHEMBL1682379",481.36,3.23,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)c5ccccc5Br)n[nH]1",2.1
"CHEMBL1682381",430.52,2.7,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)Cc5ccccc5C)n[nH]1",5.3
"CHEMBL1682383",434.48,2.53,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)Cc5ccccc5F)n[nH]1",4.6
"CHEMBL1682385",446.52,2.4,"COc1ccc(CC(=O)N2CCN(CC2)c3nc(Nc4cc(C)[nH]n4)c5cccn5n3)cc1",1.2
"CHEMBL1682387",452.47,2.67,"Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)Cc5ccc(F)cc5F)n[nH]1",2.4
"CHEMBL1774053",380.4,4.75,"C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)c(F)cc1C#N)c4ccc(F)cc4",3.0
"CHEMBL1784637",582.63,2.87,"CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F)n1C",536.0
"CHEMBL1795071",404.37,3.47,"OP(=O)(O)O.N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34",28.0
"CHEMBL1822511",376.42,4.17,"COc1cc(Nc2ncc3ccc(c4ccccc4)n3n2)cc(OC)c1OC",0.2
"CHEMBL1822525",565.7,3.05,"COc1cc(ccc1Nc2ncc3ccc(c4ccccc4N(C)S(=O)(=O)C)n3n2)N5CCN(C[C@H](C)O)CC5",379.0
"CHEMBL1833986",413.49,3.45,"NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cnc(N)nc6",15.0
"CHEMBL1834949",278.29,3.61,"Fc1ccc2c(c1)c3C(=O)NC=Cc3n2c4ccccc4",1100.0
"CHEMBL1835015",258.26,2.0,"CNc1ncc(C(=O)N)c2[nH]c3ccc(F)cc3c12",210.0
"CHEMBL1835017",300.34,3.17,"CCCCNc1ncc(C(=O)N)c2[nH]c3ccc(F)cc3c12",49.0
"CHEMBL1835019",300.34,3.02,"CC(C)CNc1ncc(C(=O)N)c2[nH]c3ccc(F)cc3c12",74.0
"CHEMBL1835021",328.39,3.8,"C[C@@H](Nc1ncc(C(=O)N)c2[nH]c3ccc(F)cc3c12)C(C)(C)C",210.0
"CHEMBL1835023",312.35,3.31,"NC(=O)c1cnc(NC2CCCC2)c3c4cc(F)ccc4[nH]c13",51.0
"CHEMBL1835025",340.4,4.09,"NC(=O)c1cnc(NC2CCCCCC2)c3c4cc(F)ccc4[nH]c13",19.0
"CHEMBL1835027",298.32,2.55,"NC(=O)c1cnc(N2CCCC2)c3c4cc(F)ccc4[nH]c13",230.0
"CHEMBL1835030",308.39,3.56,"NC(=O)c1cnc(NC2CCCCC2)c3c4ccccc4[nH]c13",59.0
"CHEMBL1835032",342.83,4.21,"NC(=O)c1cnc(NC2CCCCC2)c3c1[nH]c4cccc(Cl)c34",110.0
"CHEMBL1835034",384.48,5.23,"NC(=O)c1cnc(NC2CCCCC2)c3c4cc(ccc4[nH]c13)c5ccccc5",180.0
"CHEMBL1835036",388.48,3.96,"Cn1cc(cn1)c2ccc3[nH]c4c(cnc(NC5CCCCC5)c4c3c2)C(=O)N",13.0
"CHEMBL1835038",374.45,3.95,"NC(=O)c1cnc(NC2CCCCC2)c3c4ccc(cc4[nH]c13)c5ccn[nH]5",23.0
"CHEMBL1835041",402.5,4.31,"C[C@H](Nc1ccc(C(=O)N)c2[nH]c3cc(ccc3c12)c4cnc(N)nc4)C(C)(C)C",12.0
"CHEMBL1835043",402.5,4.31,"C[C@H](Nc1ccc(C(=O)N)c2[nH]c3cc(ccc3c12)c4ccc(N)nn4)C(C)(C)C",10.0
"CHEMBL1835138",374.45,3.43,"C[C@@H](Nc1ncc(C(=O)N)c2[nH]c3cc(ccc3c12)c4cnn(C)c4)C5CC5",45.0
"CHEMBL1835140",402.5,4.06,"CC(C)C(Nc1ncc(C(=O)N)c2[nH]c3cc(ccc3c12)c4cnn(C)c4)C5CC5",49.0
"CHEMBL1835142",428.42,3.97,"Cn1cc(cn1)c2ccc3c(c2)[nH]c4c(cnc(N[C@H](C5CC5)C(F)(F)F)c34)C(=O)N",20.7
"CHEMBL1835144",430.43,4.21,"CC(C)[C@@H](Nc1ncc(C(=O)N)c2[nH]c3cc(ccc3c12)c4cnn(C)c4)C(F)(F)F",3.0
"CHEMBL1835146",386.46,3.81,"NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cn[nH]c6",21.5
"CHEMBL1835148",413.49,3.45,"NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cnc(N)cn6",52.0
"CHEMBL1835150",440.43,4.21,"NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c3c4ccc(cc4[nH]c13)c5ccc(N)nc5",31.5
"CHEMBL1835152",559.57,3.26,"NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c3c4ccc(cc4[nH]c13)c5ccc(nn5)N6CCS(=O)(=O)CC6",61.0
"CHEMBL1921819",562.74,4.78,"C[C@H](O)CN1CCC(CC1)c2ccc(Nc3ncc4ccc(c5cccc(c5)S(=O)(=O)NC(C)(C)C)n4n3)cc2",1.5
"CHEMBL1923570",346.39,4.16,"COc1ccc(Nc2ncc3ccc(c4ccccc4OC)n3n2)cc1",0.5
"CHEMBL1923572",423.5,3.4,"COc1ccccc1c2ccc3cnc(Nc4ccc(cc4)S(=O)(=O)N(C)C)nn23",2.1
"CHEMBL1923574",458.57,3.65,"COc1ccccc1c2ccc3cnc(Nc4ccc(cc4)N5CCN(C[C@H](C)O)CC5)nn23",0.47
"CHEMBL1923576",414.51,3.9,"COc1ccccc1c2ccc3cnc(Nc4cccc(c4)N5CCN(C)CC5)nn23",0.8
"CHEMBL1923578",553.66,3.18,"C[C@H](O)CN1CCN(CC1)c2ccc(Nc3ncc4ccc(c5ccccc5N(C)S(=O)(=O)C)n4n3)cc2F",1.0
"CHEMBL1923580",581.72,3.86,"C[C@H](O)CN1CCN(CC1)c2ccc(Nc3ncc4ccc(c5cccc(c5)S(=O)(=O)NC(C)(C)C)n4n3)cc2F",0.36
"CHEMBL1923582",526.07,3.94,"CN(c1ccccc1c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)S(=O)(=O)C",1.1
"CHEMBL1923584",448.96,4.55,"COc1ccccc1c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23",0.5
"CHEMBL1923586",537.67,4.11,"CN1CCN(CC1)c2ccc(Nc3ncc4ccc(c5cccc(c5)S(=O)(=O)NC(C)(C)C)n4n3)cc2F",1.0
"CHEMBL1923588",415.5,3.3,"COc1ccc(cn1)c2ccc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nn23",0.3
"CHEMBL1923590",449.95,3.95,"COc1ccc(cn1)c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23",0.4
"CHEMBL1923592",534.69,4.1,"C[C@H](O)CN1CCC(CC1)c2ccc(Nc3ncc4ccc(c5ccccc5N(C)S(=O)(=O)C)n4n3)cc2",0.9
"CHEMBL1923594",458.57,4.1,"COc1ccc(cn1)c2ccc3cnc(Nc4ccc(cc4)C5CCN(C[C@H](C)O)CC5)nn23",0.5
"CHEMBL1933344",412.5,4.53,"CN1CC=CCCOc2cccc(c2)c3nc(Nc4cccc(C1)c4)nc5[nH]cnc35",450.0
"CHEMBL1933346",419.45,2.68,"COc1ccc(cc1OC)c2nc(Nc3cccc(NC(=O)CN)c3)nc4[nH]cnc24",330.0
"CHEMBL1934335",456.55,3.81,"COc1ccccc1c2ccc3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23",20.8
"CHEMBL1934337",561.71,3.88,"CC(C)(C)NS(=O)(=O)c1cccc(c1)c2ccc3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23",45.32
"CHEMBL1934339",519.63,3.18,"CS(=O)(=O)Nc1cccc(c1)c2ccc3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23",30.11
"CHEMBL1934341",456.55,3.3,"NC(=O)CN1CCC(CC1)c2ccc(Nc3ncc4ccc(c5cccc(CO)c5)n4n3)cc2",13.635
"CHEMBL1934343",504.62,3.21,"CS(=O)(=O)c1cccc(c1)c2ccc3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23",29.26
"CHEMBL1934345",457.54,3.21,"COc1cccnc1c2ccc3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23",578.0
"CHEMBL1934347",428.5,2.59,"NC(=O)CN1CCC(CC1)c2ccc(Nc3ncc4ccc(c5cnccn5)n4n3)cc2",145.45
"CHEMBL1934350",545.67,3.08,"CS(=O)(=O)N1Cc2cccc(c2C1)c3ccc4cnc(Nc5ccc(cc5)C6CCN(CC(=O)N)CC6)nn34",16.0
"CHEMBL1934352",547.69,3.51,"CN(c1ccccc1c2cc(C)c3cnc(Nc4ccc(cc4)C5CCN(CC(=O)N)CC5)nn23)S(=O)(=O)C",21.3
"CHEMBL1938642",354.44,2.48,"NC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)N4CCOCC4",390.0
"CHEMBL1938645",430.53,4.63,"Nc1ncc(C(=O)Nc2ccccc2)c3sc(cc13)c4ccc(cc4)N5CCOCC5",72.0
"CHEMBL1938647",410.54,3.91,"CC(C)(C)NC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)N4CCOCC4",1170.0
"CHEMBL1938649",283.36,2.91,"CNC(=O)c1cnc(N)c2cc(sc12)c3ccccc3",58.0
"CHEMBL1938652",367.35,3.8,"CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(OC(F)(F)F)cc3",1451.0
"CHEMBL1938654",418.53999999999996,2.98,"CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)S(=O)(=O)NC(C)(C)C",634.75
"CHEMBL1938656",462.6,3.0,"COCCNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)S(=O)(=O)NC(C)(C)C",1261.75
"CHEMBL1938659",517.68,2.6799999999999997,"CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2",990.0
"CHEMBL1944700",372.47,4.41,"CN1CC=CCOCc2cccc(Nc3nccc(n3)c4cccc(C1)c4)c2",230.0
"CHEMBL1944870",414.55,5.68,"CC(C)CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",1500.0
"CHEMBL1945045",449.56,5.62,"C(N1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3)c5ccccn5",1350.0
"CHEMBL1945049",457.58,4.55,"CC(C)NCC(=O)N1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",120.0
"CHEMBL1945051",406.92,5.31,"CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4ccc(Cl)c(C1)c4)n3",82.0
"CHEMBL1945565",446.55,4.68,"COCCOc1ccc2Nc3nccc(n3)c4cccc(OCCC=CCN(C)Cc1c2)c4",62.0
"CHEMBL1945567",508.64,4.47,"CCS(=O)(=O)CCOc1ccc2Nc3nccc(n3)c4cccc(OCCC=CCN(C)Cc1c2)c4",110.0
"CHEMBL1945569",457.58,4.49,"CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4ccc(N5CCOCC5)c(C1)c4)n3",49.0
"CHEMBL1945704",485.63,5.13,"CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4ccc(OCCN5CCCC5)c(C1)c4)n3",56.0
"CHEMBL1945706",514.67,4.28,"CN1CCN(CCOc2ccc3Nc4nccc(n4)c5cccc(OCCC=CCN(C)Cc2c3)c5)CC1",220.0
"CHEMBL1945822",553.63,6.06,"FC(F)(F)CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4ccc(OCCN5CCCC5)c(C1)c4)n3",220.0
"CHEMBL1946004",515.66,5.14,"COc1cc2Nc3nccc(n3)c4cccc(OCCC=CCN(C)Cc(c2)c1OCCN5CCCC5)c4",210.0
"CHEMBL1946006",387.49,4.24,"CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4cc(N)cc(C1)c4)n3",50.0
"CHEMBL1946151",500.6,4.52,"CN1CC=CCCOc2cccc(c2)c3ccnc(Nc4cc(C1)cc(NC(=O)N5CCOCC5)c4)n3",44.0
"CHEMBL1946443",402.5,4.67,"COc1ccc2cc1OCCC=CCN(C)Cc3cccc(Nc4nccc2n4)c3",510.0
"CHEMBL1973122",316.81,3.42,"ClCC(=O)N=C1/SC=CN1Cc2cccc3ccccc23",1036.0
"CHEMBL1995703",509.67999999999995,4.1,"CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2",6.0
"CHEMBL2012881",280.29,1.66,"OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4",650.0
"CHEMBL2035043",368.44,4.93,"C1OCc2cccc(Nc3nccc(n3)c4ccc5ccn(CC=C1)c5c4)c2",150.0
"CHEMBL2035046",360.42,3.89,"C1OCc2cccc(Nc3nccc(n3)c4cncc(COCC=C1)c4)c2",930.0
"CHEMBL2035048",349.39,4.08,"C1OCc2oc(cc2)c3ccnc(Nc4cccc(COCC=C1)c4)n3",220.0
"CHEMBL2035050",495.63,5.71,"Cc1cnc2Nc3ccc(OCCN4CCCC4)c(COCC=CCn5ccc6ccc(cc56)c1n2)c3",370.0
"CHEMBL2035052",473.58,4.61,"C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5ccnc(OCCC=CCOCc2c3)c5",18.0
"CHEMBL2035054",475.59,4.47,"CN1CC=CCOCc2oc(cc2)c3ccnc(Nc4ccc(OCCN5CCCC5)c(C1)c4)n3",330.0
"CHEMBL2035056",436.51,4.02,"COCCOc1ccc2Nc3nccc(n3)c4oc(COCC=CCN(C)Cc1c2)cc4",1100.0
"CHEMBL2035182",452.58,4.49,"COCCOc1ccc2Nc3nccc(n3)c4ccc(COCC=CCN(C)Cc1c2)s4",170.0
"CHEMBL2035184",478.62,5.03,"C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5csc(COCC=CCOCc2c3)c5",17.0
"CHEMBL2035186",462.55,4.56,"C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5coc(COCC=CCOCc2c3)c5",67.0
"CHEMBL205098",377.4,3.58,"COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC",5.9
"CHEMBL2062790",211.23,1.37,"Nc1nc2c(cccn2n1)c3ccncc3",1406.0
"CHEMBL2062793",278.24,3.0,"Nc1nc2c(cccn2n1)c3ccc(cc3)C(F)(F)F",193.0
"CHEMBL2062795",364.43,3.54,"CS(=O)(=O)c1cccc(c1)c2cccn3nc(Nc4ccccc4)nc23",539.5
"CHEMBL2062797",394.46,3.55,"COc1ccccc1Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C",1468.05
"CHEMBL2062799",394.4599999999999,3.5499999999999994,"COc1ccc(Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C)cc1",71.0
"CHEMBL2062801",442.52,2.95,"CS(=O)(=O)c1ccc(Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C)cc1",40.199999999999996
"CHEMBL2062803",449.53999999999996,3.3799999999999994,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23",20.933333333333334
"CHEMBL2062805",462.58,3.3,"CN1CCN(CC1)c2ccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)cc2",23.133333333333333
"CHEMBL2062807",511.63,2.77,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cccc(CN5CCS(=O)(=O)CC5)c4)nc23",36.10333333333333
"CHEMBL2062809",461.5899999999999,4.35,"CN1CCC(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",17.133333333333333
"CHEMBL2062811",452.47999999999996,4.91,"CN1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)C(F)(F)F)c2",161.23333333333332
"CHEMBL2062813",460.52,4.14,"CN1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)P(=O)(C)C)c2",107.57666666666667
"CHEMBL2105759",371.43,1.1,"CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34",61.64999999999999
"CHEMBL2151321",381.42,3.64,"CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc23",68.3
"CHEMBL2177122",387.23,3.69,"Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)c4c(Cl)cccc4Cl",242.0
"CHEMBL2178352",468.61,5.18,"CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2",1200.0
"CHEMBL2178800",366.81,3.34,"Cc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34",34.5
"CHEMBL2178802",347.38,2.27,"Cc1ccccc1c2nn(C)cc2NC(=O)c3cnn4ccc(N)nc34",68.6
"CHEMBL2178804",402.25,3.27,"Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(n1)c4cc(Cl)ccc4Cl",7.4
"CHEMBL2181082",486.57,4.14,"O=C1CCN(CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5)C1",22.0
"CHEMBL2181084",488.59,4.2,"C(CN1CCOCC1)Oc2cc3COCC=CCOCc4cccc(c4)c5ccnc(Nc(c3)c2)n5",96.0
"CHEMBL2181086",501.63,5.16,"CCN(CC)CCC(=O)Nc1cc2COCC=CCOCc3cccc(c3)c4ccnc(Nc(c2)c1)n4",44.0
"CHEMBL2181088",486.62,5.27,"Cc1cnc2Nc3ccc(OCCN4CCCC4)c(COCC=CCOCc5cccc(c5)c1n2)c3",7.0
"CHEMBL2181311",502.62,4.97,"COc1ccc2COCC=CCOCc3cc(Nc4nccc(n4)c1c2)ccc3OCCN5CCCC5",330.0
"CHEMBL2181313",502.62,4.97,"COc1ccc2cc1COCC=CCOCc3cc(Nc4nccc2n4)ccc3OCCN5CCCC5",19.0
"CHEMBL2181315",359.43,4.99,"C1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(O1)c4)n3",1200.0
"CHEMBL2181317",389.46,4.75,"COc1ccc2Nc3nccc(n3)c4cccc(OCCC=CCOCc1c2)c4",130.0
"CHEMBL2181319",389.46,4.5,"COc1ccc2Nc3nccc(n3)c4cccc(COCC=CCOCc1c2)c4",70.0
"CHEMBL2181321",444.54,4.33,"C1CN(CCO1)c2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5",60.0
"CHEMBL2181323",457.58,4.24,"CN1CCN(CC1)c2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5",41.0
"CHEMBL2181325",485.59,4.16,"CC(=O)N1CCN(CC1)c2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5",120.0
"CHEMBL2181327",459.59,4.49,"CN(C)CCN(C)c1ccc2Nc3nccc(n3)c4cccc(COCC=CCOCc1c2)c4",77.0
"CHEMBL2181329",474.61,5.21,"CCN(CC)CCOc1ccc2Nc3nccc(n3)c4cccc(COCC=CCOCc1c2)c4",24.0
"CHEMBL2181332",486.57,4.49,"O=C1CCCN1CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5",22.0
"CHEMBL218579",359.44,3.45,"C[C@H](Nc1cc(nc(n1)n2cnc3ccncc23)N(C)C)c4ccccc4",7.0
"CHEMBL218746",350.81,4.04,"C[C@H](Nc1ccnc(n1)n2cnc3ccncc23)c4ccc(Cl)cc4",51.0
"CHEMBL220484",350.38,2.92,"COC[C@H](C)Nc1cc(nc(n1)n2cnc3ccncc23)c4cocc4",446.0
"CHEMBL2207758",444.54,3.27,"O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCNC5",5.7
"CHEMBL2207760",472.5899999999999,4.15,"CCN1CCC[C@@H]1C(=O)Nc2ccc(cc2)c3ccnc(Nc4ccc(cc4)N5CCOCC5)n3",1202.1333333333332
"CHEMBL2207765",493.35,5.8,"CC(=O)Nc1ccc(cc1)c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)n3)n2",129.9
"CHEMBL2207767",423.48,5.1,"CC(=O)Nc1ccc(cc1)c2ccnc(Nc3cccc(NC(=O)c4ccccc4)c3)n2",11.1
"CHEMBL2208024",387.49,4.84,"CC(=O)Nc1ccc(cc1)c2ccnc(Nc3cccc(c3)N4CCCCC4)n2",763.5333333333332
"CHEMBL2208028",403.49,3.99,"CC(=O)Nc1ccc(cc1)c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2C",353.66666666666663
"CHEMBL2208031",418.5,3.01,"C[C@H](N)C(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",857.0666666666666
"CHEMBL2208033",434.49999999999994,1.9799999999999998,"N[C@H](CO)C(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2",671.8
"CHEMBL2208035",458.52,2.94,"O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCC(=O)N5",0.9
"CHEMBL221029",316.37,3.38,"C[C@H](Nc1ccnc(n1)n2cnc3ccncc23)c4ccccc4",4.0
"CHEMBL221376",396.46,3.78,"C[C@H](Nc1cc(nc(n1)n2cnc3ccncc23)c4cnn(C)c4)c5ccccc5",77.0
"CHEMBL221912",308.35,2.13,"COC[C@H](C)Nc1ccnc(n1)n2cnc3ccc(cc23)C#N",124.0
"CHEMBL221976",334.36,3.52,"C[C@H](Nc1ccnc(n1)n2cnc3ccncc23)c4ccc(F)cc4",8.0
"CHEMBL231733",520.6,3.89,"C[C@H](Nc1nc(nc2c1cc(C(=O)NCCCn3ccnc3)n2C)n4cnc5ccncc45)c6ccccc6",53.0
"CHEMBL231949",463.55,1.54,"COC[C@H](C)Nc1nc(nc2c1cc(C(=O)N3CCN(C)CC3)n2C)n4cnc5ccncc45",222.0
"CHEMBL232149",447.55,2.3,"CN1CCN(CC1)C(=O)c2cc3c(NC(C)(C)C)nc(nc3n2C)n4cnc5ccncc45",323.0
"CHEMBL2322136",254.34,3.5,"Cn1nc(C2CCCCC2)c3c4cc[nH]c4ncc13",50.0
"CHEMBL2322141",241.3,2.65,"C1CCC(CC1)c2nnc3cnc4[nH]ccc4n23",90.0
"CHEMBL2325896",364.41,1.33,"O=C(N[C@H](C1CC1)C(=O)N2CC(C2)C#N)c3c[nH]c4ncc(nc34)C5CC5",206.0
"CHEMBL2325899",272.35,2.61,"CC(C)[C@H](C)NC(=O)c1c[nH]c2ncc(nc12)C3CC3",32.6
"CHEMBL2325901",244.3,1.97,"CC(C)NC(=O)c1c[nH]c2ncc(nc12)C3CC3",106.2
"CHEMBL2325904",288.35,1.72,"C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O",76.7
"CHEMBL2325906",297.36,2.5,"C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C#N",715.45
"CHEMBL2325908",301.35,1.04,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N(C)C",231.2
"CHEMBL2325910",327.39,1.58,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCC4",121.6
"CHEMBL2325912",352.4,1.33,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCC(C4)C#N",1026.55
"CHEMBL233151",495.59,3.26,"C[C@H](Nc1nc(nc2c1cc(C(=O)N3CCN(C)CC3)n2C)n4cnc5ccncc45)c6ccccc6",11.0
"CHEMBL233969",539.64,3.33,"C[C@H](Nc1nc(nc2c1cc(C(=O)NCCCN3CCOCC3)n2C)n4cnc5ccncc45)c6ccccc6",42.0
"CHEMBL2376142",392.42,0.94,"CCn1cc(cn1)c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C4)C#N)c3n2",18.0
"CHEMBL2376144",462.9,2.27,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34)C(=O)N5CC(C5)C#N",22.0
"CHEMBL2376146",428.46,1.61,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4ccccc34)C(=O)N5CC(C5)C#N",20.0
"CHEMBL2376148",453.47,1.48,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(ccc34)C#N)C(=O)N5CC(C5)C#N",38.0
"CHEMBL2376150",468.52,2.49,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(ccc34)C5CC5)C(=O)N6CC(C6)C#N",15.0
"CHEMBL2376152",480.89,2.4,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)cc(F)c34)C(=O)N5CC(C5)C#N",56.0
"CHEMBL2376154",488.94,2.66,"Cn1nc(c2cnc3[nH]cc(C(=O)N[C@H](C4CC4)C(=O)N5CC(C5)C#N)c3n2)c6ccc(Cl)cc16",1.1
"CHEMBL2376156",448.87,2.05,"C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)n3ncc4cc(Cl)ccc34)C(=O)N5CC(C5)C#N",83.0
"CHEMBL2376330",296.33,2.89,"CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12",250.0
"CHEMBL2376332",324.38,3.45,"CCc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1",1210.0
"CHEMBL2376334",321.34,2.76,"CC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(c3)C#N)nc12",1250.0
"CHEMBL2376337",322.37,3.28,"CC(NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4",70.0
"CHEMBL2376340",393.45,3.01,"CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(=O)C)c4c3)nc12",1010.0
"CHEMBL2376440",529.6,3.0,"CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C5)C#N)C(C)(C)C)c4n3)cc12",446.0
"CHEMBL2381975",493.54,2.18,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)nc(N3CCN(CC3)S(=O)(=O)C)c1F)c4ccc(F)cn4",3.0
"CHEMBL2381977",434.48,3.06,"C[C@H](Nc1nc(Nc2ncc(C)s2)nc(N3CCOCC3)c1F)c4ncc(F)cn4",20.0
"CHEMBL2381979",417.42,2.33,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)nc(N3CCOCC3)c1F)c4ncc(F)cn4",3.0
"CHEMBL2381982",417.42,2.9,"C[C@H](Oc1nc(Nc2cc(C)[nH]n2)nc(N3CCOCC3)c1F)c4ccc(F)cn4",4.0
"CHEMBL2381984",435.41,3.04,"C[C@H](Oc1nc(Nc2cc(C)[nH]n2)nc(N3CCOCC3)c1F)c4ncc(F)cc4F",4.0
"CHEMBL2381986",464.5,2.33,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)nc(N3CCS(=O)(=O)CC3)c1F)c4ccc(F)cn4",3.0
"CHEMBL2403108",558.15,6.36,"CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3",1385.0
"CHEMBL2414532",347.43,3.7,"CC(C)Cn1cc(cn1)c2cccc3nc(Nc4ccnc(C)c4)nn23",165.0
"CHEMBL2414534",435.51,3.25,"CN(C)C(=O)c1ccc(Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C)cc1",117.0
"CHEMBL2414536",364.41,2.9,"COc1ccc(cc1)c2cccn3nc(Nc4cnn(c4)[C@H](C)CO)nc23",89.0
"CHEMBL2414538",376.42,3.69,"CC(C)Cn1cc(cn1)c2cccn3nc(Nc4ccc(cc4)C(=O)O)nc23",156.0
"CHEMBL2414540",388.43,4.15,"OC(=O)c1ccc(Nc2nc3c(cccn3n2)c4cnn(c4)C5CCCC5)cc1",23.7
"CHEMBL2414542",362.39,3.62,"CC(C)n1cc(cn1)c2cccn3nc(Nc4ccc(cc4)C(=O)O)nc23",151.0
"CHEMBL2414545",462.58,3.3,"CN1CCN(CC1)c2ccc(Nc3nc4cccc(c5cccc(c5)S(=O)(=O)C)n4n3)cc2",41.15
"CHEMBL2414547",462.58,3.3,"CN1CCN(CC1)c2ccc(Nc3nc4cccc(c5ccc(cc5)S(=O)(=O)C)n4n3)cc2",19.9
"CHEMBL2414549",359.43,4.15,"CC(C)c1cccc(c1)c2cccc3nc(Nc4ccnc(CO)c4)nn23",117.0
"CHEMBL2414553",331.38,3.85,"COc1ccc(cc1)c2cccc3nc(Nc4ccnc(C)c4)nn23",174.0
"CHEMBL261386",363.78,5.02,"Fc1ccc2c(c1)c3C(=O)NC=Cc3c4[nH]c(nc24)c5ccccc5Cl",3.0
"CHEMBL272424",381.77,5.16,"Fc1ccc2c(c1)c3C(=O)NC=Cc3c4[nH]c(nc24)c5c(F)cccc5Cl",0.2
"CHEMBL3114761",483.5,3.84,"Fc1cc(ccn1)N2CC[C@@H](C2)Oc3cccc(NC4=C(C(=O)NC4=O)c5c[nH]c6ccccc56)c3",1480.0
"CHEMBL3114776",471.49,3.7,"CN(CCOc1cccc(NC2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c1)c5ccnc(F)c5",490.0
"CHEMBL3114786",483.5,3.84,"Fc1cc(ccn1)N2CCC(C2)Oc3cccc(NC4=C(C(=O)NC4=O)c5c[nH]c6ccccc56)c3",1238.0
"CHEMBL3116051",367.39,2.55,"C[C@H](Nc1nc(Nc2cn(C)cn2)c3ccn(C)c3n1)c4ncc(F)cn4",27.0
"CHEMBL3116053",354.35,1.93,"CC(Nc1nc(Nc2cn(C)cn2)c3cn[nH]c3n1)c4ncc(F)cn4",50.0
"CHEMBL3116056",384.44,3.58,"C[C@H](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4",4.0
"CHEMBL3116058",364.39,3.21,"C[C@H](Nc1nc(Nc2cn(C)cn2)c3ccccc3n1)c4ncc(F)cn4",3.0
"CHEMBL3116060",394.41,3.22,"COc1ccc2c(Nc3cn(C)cn3)nc(NC(C)c4ncc(F)cn4)nc2c1",24.0
"CHEMBL3116062",383.37,2.74,"C[C@H](Nc1nc(Nc2cn(C)cn2)c3cc(F)cnc3n1)c4ncc(F)cn4",490.0
"CHEMBL3116065",365.38,2.6,"C[C@H](Nc1nc(Nc2cn(C)cn2)c3ccncc3n1)c4ncc(F)cn4",12.0
"CHEMBL3126339",269.28,2.79,"Fc1ccc2c(NC3CC3)nc4C=CNC(=O)c4c2c1",100.0
"CHEMBL3126341",375.19,4.66,"Fc1cc(Cl)c(Nc2nc3ccncc3c4C(=O)NC=Cc24)c(Cl)c1",7.4
"CHEMBL3126343",441.2,5.42,"FC(F)(F)Oc1cc(Cl)c(Nc2nc3ccncc3c4C(=O)NC=Cc24)c(Cl)c1",71.5
"CHEMBL3126345",374.3,4.37,"Fc1cccc(c1Nc2nc3ccncc3c4C(=O)NC=Cc24)C(F)(F)F",49.5
"CHEMBL3126347",415.28,4.75,"CC(C)(O)c1cc(Cl)c(Nc2nc3ccncc3c4C(=O)NC=Cc24)c(Cl)c1",9.25
"CHEMBL3126349",437.23,4.82,"OC(C(F)F)c1cc(Cl)c(Nc2nc3ccncc3c4C(=O)NC=Cc24)c(Cl)c1",13.1
"CHEMBL3126351",336.32,3.47,"CC(C)[C@H](Nc1nc2ccncc2c3C(=O)NC=Cc13)C(F)(F)F",90.0
"CHEMBL3128069",470.53,3.16,"C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3n4nccn4",12.0
"CHEMBL3191989",335.64,3.57,"ClCC(=O)N=C1/SC=CN1Cc2ccc(Cl)cc2Cl",653.0
"CHEMBL3216659",541.28,2.86,"Cl.Cl.Brc1ccc2C(=C/3Nc4ccccc4/C/3=NOCCN5CCNCC5)C(=O)Nc2c1",224.0
"CHEMBL3234873",452.58,3.71,"CC(C)(O)c1ccc(cc1)c2cc(C(=O)N)c(Nc3cccc(CN4CCOCC4)n3)s2",270.0
"CHEMBL3234875",377.39,4.98,"Cc1cccc(Nc2sc(cc2C(=O)N)c3ccc(cc3)C(F)(F)F)n1",380.0
"CHEMBL3234877",343.84,4.61,"Cc1cccc(Nc2sc(cc2C(=O)N)c3cccc(Cl)c3)n1",312.0
"CHEMBL3234879",345.37,4.24,"Cc1cccc(Nc2sc(cc2C(=O)N)c3cccc(F)c3F)n1",80.0
"CHEMBL3234881",327.38,4.1,"Cc1cccc(Nc2sc(cc2C(=O)N)c3ccc(F)cc3)n1",140.0
"CHEMBL3234883",363.36,4.67,"NC(=O)c1cc(sc1Nc2cccc(n2)C(F)(F)F)c3ccccc3",891.0
"CHEMBL3234885",309.39,3.96,"Cc1ccc(Nc2sc(cc2C(=O)N)c3ccccc3)nc1",178.0
"CHEMBL3234887",313.36,3.79,"NC(=O)c1cc(sc1Nc2ccc(F)cn2)c3ccccc3",161.0
"CHEMBL3234889",309.39,3.96,"Cc1ccnc(Nc2sc(cc2C(=O)N)c3ccccc3)c1",398.0
"CHEMBL3234891",295.37,3.65,"NC(=O)c1cc(sc1Nc2ccncc2)c3ccccc3",175.0
"CHEMBL3234893",294.38,4.26,"NC(=O)c1cc(sc1Nc2ccccc2)c3ccccc3",1010.0
"CHEMBL3234895",491.56,4.45,"CC(C)(O)COCc1cccc(Nc2sc(cc2C(=O)N)c3c(F)cc(cc3F)C(C)(C)O)n1",48.75
"CHEMBL3262355",417.48,2.32,"N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc(c4)n5nccn5)n2",120.0
"CHEMBL3262357",403.49,3.53,"Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc5N=CNC(=O)c35)cccc12",190.0
"CHEMBL3262617",391.44,2.07,"N[C@H]1COCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2",290.0
"CHEMBL3262619",375.44,2.71,"O=C1NC=Nc2cc(N[C@@H]3CCCNC3)nc(Nc4cccc5cc[nH]c45)c12",950.0
"CHEMBL3262622",405.46,2.08,"Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc5C=CNC(=O)c35)cccc2n1",1500.0
"CHEMBL3262624",390.45,2.68,"N[C@H]1COCC[C@H]1Nc2cc3C=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2",680.0
"CHEMBL3298194",416.44,5.14,"COc1cc(Nc2oc3c(cccc3n2)c4cccc5[nH]cnc45)cc(OC)c1OC",460.0
"CHEMBL3314277",442.45,3.49,"OCCn1cc(nn1)c2ccc(cc2)c3nc(c4ccc(F)cc4)c([nH]3)C5=CC(=O)NC=C5",500.0
"CHEMBL3314284",437.48,3.42,"[K+].Fc1ccc(cc1)c2nc([nH]c2C3=CC(=O)NC=C3)c4ccc(cc4)c5nnn[n-]5",61.0
"CHEMBL3330100",293.33,2.13,"Cc1ccccc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3",695.0
"CHEMBL3330102",313.75,2.47,"NC(=O)c1cc([nH]c1c2cccc(Cl)c2)c3ccnc(N)n3",617.0
"CHEMBL3330104",327.78,2.78,"Cc1ccc(Cl)cc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3",20.0
"CHEMBL3330107",355.83,3.43,"CCNC(=O)c1cc([nH]c1c2cc(Cl)ccc2C)c3ccnc(N)n3",109.0
"CHEMBL3330109",373.82,3.38,"Cc1ccc(Cl)cc1c2[nH]c(cc2C(=O)NCCF)c3ccnc(N)n3",114.0
"CHEMBL3330111",383.88,4.07,"CC(C)CNC(=O)c1cc([nH]c1c2cc(Cl)ccc2C)c3ccnc(N)n3",384.0
"CHEMBL3330113",403.87,4.94,"Cc1ccc(Cl)cc1c2[nH]c(cc2C(=O)Nc3ccccc3)c4ccnc(N)n4",247.0
"CHEMBL3330115",341.8,2.79,"Cc1ccc(Cl)cc1c2c(cc(c3ccnc(N)n3)n2C)C(=O)N",66.0
"CHEMBL3330118",341.8,3.24,"CNc1nccc(n1)c2cc(C(=O)N)c([nH]2)c3cc(Cl)ccc3C",43.0
"CHEMBL3330120",502.02,4.69,"CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(=O)N)c([nH]4)c5cc(Cl)ccc5C)cc2",59.0
"CHEMBL3330122",348.19,3.13,"NC(=O)c1cc([nH]c1c2cc(Cl)ccc2Cl)c3ccnc(N)n3",12.0
"CHEMBL3330124",361.33,3.15,"Cc1ccc(cc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3)C(F)(F)F",10.0
"CHEMBL3330126",397.74,3.37,"NC(=O)c1cc([nH]c1c2cc(OC(F)(F)F)ccc2Cl)c3ccnc(N)n3",24.0
"CHEMBL3330128",381.75,3.49,"NC(=O)c1cc([nH]c1c2cc(Cl)ccc2C(F)(F)F)c3ccnc(N)n3",53.0
"CHEMBL3330130",375.35,3.4,"CCc1ccc(cc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3)C(F)(F)F",2.0
"CHEMBL3335676",259.31,2.41,"O=C(NC1CCCCC1)Nc2cnc3[nH]ccc3n2",47.0
"CHEMBL3335678",342.33,2.11,"FC(F)(F)CN1CCCC(C1)NC(=O)Nc2cnc3[nH]ccc3n2",7.0
"CHEMBL3335680",302.34,1.09,"CC(=O)N1CCCC(C1)NC(=O)Nc2cnc3[nH]ccc3n2",92.0
"CHEMBL3335682",338.39,0.5,"CS(=O)(=O)N1CCCC(C1)NC(=O)Nc2cnc3[nH]ccc3n2",48.0
"CHEMBL3335684",366.45,1.28,"CCCS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2",78.0
"CHEMBL3335686",394.5,1.92,"CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2",16.0
"CHEMBL3335688",372.45,1.86,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",41.0411
"CHEMBL3335690",428.56,3.27,"CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",12.01225
"CHEMBL3335692",428.56,3.13,"CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",25.535
"CHEMBL3335694",388.46,0.83,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(N)ncc2c3cnc4[nH]ccc4n3",35.53565
"CHEMBL3335696",460.56,1.43,"CC[C@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)C)n1)c3cnc4[nH]ccc4n3",27.027
"CHEMBL3335698",458.55,1.09,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCOCC5",51.0513
"CHEMBL3352835",473.36,4.79,"COC1CCN(CC1)c2nccc(Nc3cc(NC(=O)c4c(Cl)cccc4Cl)ccn3)n2",44.0
"CHEMBL3354186",390.45,3.1,"COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5cn[nH]c5)n2",96.0
"CHEMBL3354188",366.47,3.77,"COC1CCN(CC1)c2nccc(Nc3cc4c(ccn4C(C)C)cn3)n2",718.0
"CHEMBL3357978",373.44,1.25,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nccnc2c3cnc4[nH]ccc4n3",18.01795
"CHEMBL3359908",272.35,2.42,"CC1(C)CCC[C@H]1Nc2c(cnn3cccc23)C(=O)N",16.0
"CHEMBL3359910",272.35,2.42,"CC1(C)CCC[C@@H]1Nc2c(cnn3cccc23)C(=O)N",130.0
"CHEMBL3359912",288.35,1.39,"CC1(C)[C@@H](O)CC[C@H]1Nc2c(cnn3cccc23)C(=O)N",130.0
"CHEMBL3359914",302.38,1.78,"C[C@]1(O)CC[C@@H](Nc2c(cnn3cccc23)C(=O)N)C1(C)C",100.0
"CHEMBL3359916",302.38,1.78,"C[C@]1(O)C[C@@H](Nc2c(cnn3cccc23)C(=O)N)C(C)(C)C1",350.0
"CHEMBL3359918",287.37,1.36,"CC1(C)[C@H](N)CC[C@H]1Nc2c(cnn3cccc23)C(=O)N",170.0
"CHEMBL3359920",301.39,1.75,"C[C@@]1(N)CC[C@@H](Nc2c(cnn3cccc23)C(=O)N)C1(C)C",280.0
"CHEMBL3359922",274.32,1.15,"C[C@]1(O)CCC[C@H]1Nc2c(cnn3cccc23)C(=O)N",150.0
"CHEMBL3359924",288.35,1.4,"C[C@]1(CO)CCC[C@H]1Nc2c(cnn3cccc23)C(=O)N",110.0
"CHEMBL3359926",283.34,1.93,"C[C@@]1(CCC[C@H]1Nc2c(cnn3cccc23)C(=O)N)C#N",31.0
"CHEMBL3359928",276.32,2.13,"C[C@@]1(F)CCC[C@@H]1Nc2c(cnn3cccc23)C(=O)N",130.0
"CHEMBL3360318",308.34,2.75,"COc1ccc(cc1)c2cccc3nc(NC(=O)C4CC4)nn23",138.0
"CHEMBL3360356",411.46,3.98,"FC1(F)CCN(Cc2ccc(cc2)c3cccc4nc(NC(=O)C5CC5)nn34)CC1",15.51
"CHEMBL3402476",284.75,3.68,"Cc1ccc(Cl)cc1c2ccc([nH]2)c3ccnc(N)n3",972.0
"CHEMBL3402478",285.74,2.87,"Cc1ccc(Cl)cc1n2cc(cn2)c3ccnc(N)n3",950.0
"CHEMBL3403534",327.77,2.58,"Cc1ccc(Cl)cc1n2cc(cc2C(=O)N)c3ccnc(N)n3",216.0
"CHEMBL3403536",341.8,3.04,"CNc1cc(ncn1)n2cc(C(=O)N)c(c2)c3cc(Cl)ccc3C",620.0
"CHEMBL3403539",327.77,2.58,"Cc1ccc(Cl)cc1n2cc(cc2C(=O)N)c3cc(N)ncn3",73.0
"CHEMBL3403541",351.8,3.48,"Cc1ccc(Cl)cc1n2cc(cc2C(=O)N)c3ncnc4[nH]ccc34",1.0
"CHEMBL3403543",341.8,2.83,"CCc1ccc(Cl)cc1n2cc(cc2C(=O)N)c3cc(N)ncn3",8.0
"CHEMBL3403545",365.82,3.73,"CCc1ccc(Cl)cc1n2cc(cc2C(=O)N)c3ncnc4[nH]ccc34",1.0
"CHEMBL3403547",381.75,3.29,"NC(=O)c1cc(cn1c2cc(ccc2Cl)C(F)(F)F)c3cc(N)ncn3",71.0
"CHEMBL3403549",405.77,4.19,"NC(=O)c1cc(cn1c2cc(ccc2Cl)C(F)(F)F)c3ncnc4[nH]ccc34",1.0
"CHEMBL3403551",327.78,2.78,"Cc1ccc(Cl)cc1c2cc([nH]c2C(=O)N)c3cc(N)ncn3",690.0
"CHEMBL3403553",365.82,3.93,"CCc1ccc(Cl)cc1c2cc([nH]c2C(=O)N)c3ncnc4[nH]ccc34",3.0
"CHEMBL3417185",473.58,4.7,"ONC(=O)CCCCN1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",293.0
"CHEMBL3417187",501.63,5.48,"ONC(=O)CCCCCCN1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",686.0
"CHEMBL3417189",529.64,5.4,"ONC(=O)CCCCCCC(=O)N1CC=CCCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",558.0
"CHEMBL3417191",473.58,4.45,"ONC(=O)CCCCN1CC=CCOCc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",392.0
"CHEMBL3417193",501.59,4.37,"ONC(=O)CCCCC(=O)N1CC=CCOCc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",547.0
"CHEMBL3417195",543.67,5.54,"ONC(=O)CCCCCCCC(=O)N1CC=CCOCc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3",835.0
"CHEMBL3545215",432.53,3.5,"CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",40.55
"CHEMBL3589165",399.45,3.56,"NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N4CCOCC4)c5ccccc5",61.3
"CHEMBL3589167",468.3399999999999,4.87,"NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N4CCOCC4)c5ccc(Cl)cc5Cl",76.6
"CHEMBL3589169",446.93999999999994,4.129999999999999,"CN1CCN(CC1)C(=O)c2ccc3[nH]c4c(cc(cc4c3c2)c5ccc(Cl)cc5)C(=O)N",18.599999999999998
"CHEMBL3589171",442.52,3.48,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4ccc(cc4c3c2)C(=O)N5CCN(C)CC5",141.75
"CHEMBL3589173",472.37,4.2,"NC(=O)c1cc(cc2c3CC(CCc3[nH]c12)C(=O)N4CCOCC4)c5ccc(Cl)c(Cl)c5",86.0
"CHEMBL3589175",429.48,3.57,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)N5CCOCC5",107.85
"CHEMBL3589177",456.55,3.87,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)N5CC[C@@H](C5)N(C)C",41.75
"CHEMBL3589179",371.44,3.92,"NC(=O)c1cc(cc2c3ccc(cc3[nH]c12)N4CCOCC4)c5ccccc5",253.7
"CHEMBL3589326",418.93,4.49,"CN1CCN(CC1)c2ccc3c(c2)[nH]c4c(cc(cc34)c5cccc(Cl)c5)C(=O)N",236.45
"CHEMBL3589328",386.46,3.63,"Cc1ccc(cn1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)N5CCOCC5",44.03333333333333
"CHEMBL3593428",256.31,2.71,"O=C1Nc2cnc3[nH]ccc3c2N1C4CCCCC4",43.0
"CHEMBL3593578",270.34,2.79,"O=C1Nc2cnc3[nH]ccc3c2N1CC4CCCCC4",88.0
"CHEMBL3593580",270.34,2.96,"C[C@H]1CCCC[C@H]1N2C(=O)Nc3cnc4[nH]ccc4c23",17.0
"CHEMBL3593582",270.34,2.96,"CC1CCC(CC1)N2C(=O)Nc3cnc4[nH]ccc4c23",23.0
"CHEMBL3593584",320.82,3.35,"Cl.CC[C@@H]1CCCC[C@@H]1N2C(=O)Nc3cnc4[nH]ccc4c23",3.6
"CHEMBL3593586",257.3,1.13,"O=C1Nc2cnc3[nH]ccc3c2N1C4CCNCC4",1300.0
"CHEMBL3593588",335.39,0.8,"CS(=O)(=O)N1CCC[C@H](C1)N2C(=O)Nc3cnc4[nH]ccc4c23",82.0
"CHEMBL3593590",324.34,1.28,"O=C(CC#N)N1CCC[C@H](C1)N2C(=O)Nc3cnc4[nH]ccc4c23",17.0
"CHEMBL3593592",352.4,1.54,"C[C@@H]1CCN(C[C@@H]1N2C(=O)N(C)c3cnc4[nH]ccc4c23)C(=O)CC#N",7.3
"CHEMBL3593762",273.34,1.17,"CN1CCC(CC1)Nc2c(cnc3[nH]ccc23)C(=O)N",310.0
"CHEMBL3593764",337.41,0.5,"CS(=O)(=O)N1CCC(CC1)Nc2c(cnc3[nH]ccc23)C(=O)N",190.0
"CHEMBL3593766",349.44,2.74,"NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3CCCN(Cc4ccccc4)C3",430.0
"CHEMBL3593768",326.36,0.98,"NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)C(=O)CC#N",200.0
"CHEMBL3593770",360.42,2.61,"NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(cc4)C#N",49.0
"CHEMBL3593772",404.4,3.16,"NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(cn4)C(F)(F)F",370.0
"CHEMBL3593774",366.43,1.63,"NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(CO)cn4",100.0
"CHEMBL3593776",362.4,1.4,"NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(nn4)C#N",12.0
"CHEMBL3593778",379.4,1.96,"NC(=O)c1cnc2[nH]ccc2c1N[C@H]3CCN(C[C@H]3F)c4ccc(cn4)C#N",17.0
"CHEMBL3601115",427.9,3.45,"COCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1",51.0
"CHEMBL3601223",508.03,4.37,"COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4",1050.0
"CHEMBL3601235",500.94,4.73,"Fc1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cc(F)c1N4CCOCC4",351.0
"CHEMBL3601862",771.34,3.7,"Clc1cnc(Nc2cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2)nc1NCc5cccc(NC(=O)C=C)c5",421.0
"CHEMBL3621515",483.57,3.74,"CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c(ccc(c5cccc(NC(=O)C)c5C)c34)C(=O)N",212.0
"CHEMBL3622128",382.47,2.11,"CNc1nc2c(cc(C(=O)N(C3CC3)C4CC4)n2CCCO)c5c1ncn5C",197.25
"CHEMBL3622130",352.44,2.75,"CCn1c(cc2c1nc(NC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5",177.1
"CHEMBL3622132",440.5,2.9,"CCn1c(cc2c1nc(NC(=O)OCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5",302.5
"CHEMBL3622134",421.53,3.91,"CCn1c(cc2c1nc(Nc3nccs3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",10.7
"CHEMBL3622136",435.56,4.22,"CCn1c(cc2c1nc(Nc3ncc(C)s3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",13.55
"CHEMBL3622138",383.42,0.31,"CNc1nc2c(cc(c3nnnn3C4CC4)n2C[C@H](O)CO)c5c1ncn5C",653.9
"CHEMBL3622140",388.47,1.19,"CCN(C(C)C)C(=O)c1cc2c(nc(NC)c3ncn(C)c23)n1C[C@H](O)CO",43.0
"CHEMBL3622142",463.61,4.78,"CCc1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C5CC5)n3CC)c6c2ncn6C)sc1C",1.4
"CHEMBL3622144",492.61,3.58,"CCn1c(cc2c1nc(Nc3nc(C(=O)NC)c(C)s3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",3.1
"CHEMBL3622147",433.52,2.89,"CCn1c(cc2c1nc(Nc3nc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",33.0
"CHEMBL3622149",432.53,3.5,"CCn1c(cc2c1nc(Nc3cc(C)nn3C)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6",230.0
"CHEMBL3622193",592.68,4.93,"CN(C)c1ccc(cc1)C(=O)Nc2cccc(c2F)c3ccc(C(=O)N)c4[nH]c5cc(ccc5c34)C(=O)N6CCN(C)CC6",1020.0
"CHEMBL3622196",429.48,3.57,"COc1ccc(cc1)c2cc(C(=O)N)c3[nH]c4ccc(cc4c3c2)C(=O)N5CCOCC5",2.0
"CHEMBL3622198",442.52,3.48,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)N5CCN(C)CC5",4.3
"CHEMBL3622200",481.38,4.78,"CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c(cc(cc34)c5ccc(Cl)c(Cl)c5)C(=O)N",6.1
"CHEMBL3622834",296.33,1.47,"NCCn1c(nc2cc(ccc12)C(=O)N)c3ccc(O)cc3",1300.0
"CHEMBL3639412",491.62,3.24,"CN1CCN(CC1)c2ccc(Nc3nc4c(NCc5cccc(c5)S(=O)(=O)C)cccn4n3)cc2",262.42
"CHEMBL3639439",549.62,7.2,"COc1cc(ccc1c2cccn3nc(Nc4ccc(cc4)C5CCN(CC5)C(=O)OC(C)(C)C)nc23)C(F)F",1411.38
"CHEMBL3639465",588.63,2.28,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CCC(C[C@@H]3C#N)NCC4CCS(=O)(=O)C4",10.0
"CHEMBL3639467",399.48,2.31,"NC(=O)c1cn(nc1Nc2ccc3c(CCS3(=O)=O)c2)[C@@H]4CCCC[C@H]4C#N",18.0
"CHEMBL3639511",407.54,1.74,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCC(O)CC2)CC1)c3ncnc4[nH]ccc34",34.2
"CHEMBL3639569",581.0,6.07,"CNC(=O)c1ccc(Nc2ncc3CN(CCc3n2)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4Cl)cc1",15.0
"CHEMBL3639983",366.43,2.34,"CNC(=O)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CCCC[C@@H]3C#N)cc1",7.0
"CHEMBL3640019",462.48,3.31,"COC1CN(C1)[C@H]2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(cc4)C(F)(F)F)n3",32.0
"CHEMBL3642252",210.24,2.47,"N(c1ccccc1)c2nc3ccccn3n2",1089.1
"CHEMBL3642254",372.43,3.37,"C1CN(CCO1)c2ccc(Nc3nc4c(cccn4n3)c5cccnc5)cc2",25.9
"CHEMBL3642256",477.59,4.02,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23",1.0
"CHEMBL3642258",449.54,3.38,"CS(=O)(=O)c1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCOCC5)nn23",0.7
"CHEMBL3642261",449.54,3.38,"CS(=O)(=O)c1cccc(c1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23",8.5
"CHEMBL3642268",493.59,3.25,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(OCCN5CCOCC5)cc4)nc23",1.3
"CHEMBL3642270",449.54,3.38,"CS(=O)(=O)c1cccc(c1)c2cccn3nc(Nc4cccc(c4)N5CCOCC5)nc23",5.6
"CHEMBL3642272",373.44,1.72,"COc1ccc(Nc2nc3c(cccn3n2)N4CCS(=O)(=O)CC4)cc1",568.0
"CHEMBL3642274",399.48,2.53,"COc1ccc(Nc2nc3c(cccn3n2)C4=CCN(CC4)S(=O)(=O)C)cc1",1.0
"CHEMBL3642278",306.33,2.87,"COc1ccc(Nc2nc3c(cccn3n2)c4cn[nH]c4)cc1",32.6
"CHEMBL3642280",384.42,2.15,"COc1ccc(Nc2nc3c(cccn3n2)c4cnn(c4)S(=O)(=O)C)cc1",3.0
"CHEMBL3642282",476.61,3.29,"CN1CCN(Cc2ccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)cc2)CC1",2.4
"CHEMBL3642284",409.47,3.63,"COc1ccc(Nc2nc3c(Nc4ccccc4S(=O)(=O)C)cccn3n2)cc1",12.8
"CHEMBL3642287",461.59,4.35,"CN1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)cc2",1.1
"CHEMBL3642289",490.63,4.07,"CC(C)S(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23",2.1
"CHEMBL3642291",414.51,3.9,"COc1ccccc1c2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23",38.4
"CHEMBL3642293",462.58,3.3,"CN1CCN(CC1)c2ccc(Nc3nc4c(cccn4n3)c5cccc(c5)S(=O)(=O)C)cc2",3.3
"CHEMBL3642295",491.62,3.29,"CN(c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",0.6
"CHEMBL3642297",452.48,4.91,"CN1CCN(CC1)c2ccc(Nc3nc4c(cccn4n3)c5ccc(cc5)C(F)(F)F)cc2",3.1
"CHEMBL3642300",477.59,3.37,"CN1CCN(CC1)c2cccc(Nc3nc4c(Nc5ccccc5S(=O)(=O)C)cccn4n3)c2",29.0
"CHEMBL3642303",531.69,3.12,"CN1CCN(CC1)c2cccc(Nc3nc4cccc(c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2",0.8
"CHEMBL3642305",477.59,4.02,"CS(=O)(=O)c1ccc(cc1)c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23",2.1
"CHEMBL3642308",470.58,5.2,"CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(Nc3nc4cccc(c5ccccc5)n4n3)cc2",6.6
"CHEMBL3642310",394.46,3.55,"COc1cccc(Nc2nc3cccc(c4cccc(c4)S(=O)(=O)C)n3n2)c1",15.1
"CHEMBL3642312",477.59,3.26,"CN1CCN(CC1)c2ccc(Nc3nc4cccc(c5cccc(NS(=O)(=O)C)c5)n4n3)cc2",19.0
"CHEMBL3642314",463.56,3.38,"CS(=O)(=O)c1ccc(cc1)c2cccc3nc(Nc4ccc(CN5CCOCC5)cc4)nn23",1.1
"CHEMBL3642316",463.56,3.38,"CS(=O)(=O)c1cccc(c1)c2cccc3nc(Nc4ccc(CN5CCOCC5)cc4)nn23",4.9
"CHEMBL3642318",505.6,3.2,"CN1CCN(CC1)c2ccc(NC(=O)Nc3nc4cccc(c5cccc(c5)S(=O)(=O)C)n4n3)cc2",229.5
"CHEMBL3642321",462.58,3.3,"CN1CCN(CC1)c2cccc(Nc3nc4cccc(c5ccc(cc5)S(=O)(=O)C)n4n3)c2",2.8
"CHEMBL3642323",442.52,2.95,"CS(=O)(=O)c1ccc(cc1)c2cccc3nc(Nc4cccc(c4)S(=O)(=O)C)nn23",9.3
"CHEMBL3642331",531.56,3.71,"CN1CCN(CC1)c2ccc(Nc3nc4c(cc(cn4n3)C(F)(F)F)c5ccc(cc5)S(=O)(=O)C)cn2",927.5
"CHEMBL3642333",480.57,3.43,"CN1CCN(CC1)c2ccc(Nc3nc4c(cc(F)cn4n3)c5ccc(cc5)S(=O)(=O)C)cc2",31.6
"CHEMBL3642335",464.56,2.09,"CN1CCN(CC1)c2cncc(Nc3nc4cncc(c5ccc(cc5)S(=O)(=O)C)n4n3)c2",927.1
"CHEMBL3642337",477.59,3.37,"CN1CCN(CC1)c2cccc(Nc3nc4c(Nc5cccc(c5)S(=O)(=O)C)cccn4n3)c2",1312.24
"CHEMBL3642339",511.63,2.77,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23",0.75
"CHEMBL3642341",463.56,3.38,"CS(=O)(=O)c1ccc(cc1)c2cccc3nc(Nc4cccc(CN5CCOCC5)c4)nn23",0.95
"CHEMBL3642343",540.67,2.77,"CN(c1ccc(cc1)c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)S(=O)(=O)C",0.27
"CHEMBL3642345",521.65,2.63,"CN(c1ncccc1CNc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",20.73
"CHEMBL3642347",536.66,3.35,"CN(c1ncccc1CNc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)S(=O)(=O)C",41.18
"CHEMBL3642349",492.61,4.09,"CS(=O)(=O)c1ccccc1Nc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23",14.35
"CHEMBL3642351",506.63,4.01,"CN(c1cccc(c1)c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)S(=O)(=O)C",33.95
"CHEMBL3642353",490.63,4.34,"CN(c1ccccc1c2cccn3nc(Nc4cccc(c4)C5CCN(C)CC5)nc23)S(=O)(=O)C",1197.86
"CHEMBL3642355",522.64,3.48,"CN(c1ncccc1Nc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)S(=O)(=O)C",33.07
"CHEMBL3642357",501.59,2.28,"CN(c1ncccc1CNc2cccn3nc(Nc4ccc(cc4)S(=O)(=O)C)nc23)S(=O)(=O)C",17.32
"CHEMBL3642359",521.65,2.63,"CN(c1ncccc1CNc2cccn3nc(Nc4cccc(c4)N5CCN(C)CC5)nc23)S(=O)(=O)C",77.18
"CHEMBL3642362",491.62,3.24,"CN1CCN(CC1)c2cccc(Nc3nc4c(NCc5ccccc5S(=O)(=O)C)cccn4n3)c2",26.32
"CHEMBL3642364",506.63,3.96,"CS(=O)(=O)c1ccccc1CNc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23",15.09
"CHEMBL3642366",506.63,3.05,"C[C@@H](O)CN1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",1.13
"CHEMBL3642368",517.66,4.12,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc5CCC(CCc5c4)N6CCOCC6)nc23",1.55
"CHEMBL3642370",520.66,3.23,"CN(c1ccccc1CNc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",29.1
"CHEMBL3642372",519.68,4.29,"CN(c1ccccc1CNc2cccn3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc23)S(=O)(=O)C",38.5
"CHEMBL3642374",414.52,3.23,"CN1CCN(CC1)c2ccc(Nc3nc4c(NCc5cccnc5)cccn4n3)cc2",487.83
"CHEMBL3642376",414.52,3.23,"CN1CCN(CC1)c2cccc(Nc3nc4c(NCc5cccnc5)cccn4n3)c2",646.78
"CHEMBL3642378",551.68,1.99,"CN(c1ncccc1CNc2cccn3nc(Nc4ccc(cc4)N5CCN(CCO)CC5)nc23)S(=O)(=O)C",36.05
"CHEMBL3642380",534.69,3.23,"CN(Cc1ccccc1CNc2cccn3nc(Nc4cccc(c4)N5CCN(C)CC5)nc23)S(=O)(=O)C",219.62
"CHEMBL3642382",533.7,4.29,"CN(Cc1ccccc1CNc2cccn3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc23)S(=O)(=O)C",115.68
"CHEMBL3642384",506.66,3.89,"CN1CCN(CC1)c2ccc(Nc3nc4c(NCC5CCN(C5)C(=O)OC(C)(C)C)cccn4n3)cc2",98.01
"CHEMBL3642386",490.63,4.57,"CN1CCC(CC1)c2ccc(Nc3nc4c(Nc5ccccc5CS(=O)(=O)C)cccn4n3)cc2",39.89
"CHEMBL3642388",477.59,3.43,"CN(c1ccccc1CNc2cccn3nc(Nc4ccc5CN(C)Cc5c4)nc23)S(=O)(=O)C",9.19
"CHEMBL3642390",520.66,3.23,"CN(c1cccc(CNc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c1)S(=O)(=O)C",144.8
"CHEMBL3642392",520.66,3.36,"CN(Cc1ccccc1Nc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",70.8
"CHEMBL3642394",535.67,4.08,"CN(Cc1ccccc1Nc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)S(=O)(=O)C",143.05
"CHEMBL3642396",505.65,3.28,"CN(Cc1cccc(c1)c2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",7.95
"CHEMBL3642398",520.66,4.01,"CN(Cc1cccc(c1)c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)S(=O)(=O)C",7.34
"CHEMBL3642400",548.67,4.6,"CC(C)(C)OC(=O)N1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",3.72
"CHEMBL3642402",448.55,2.95,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cccc(c4)N5CCNCC5)nc23",0.97
"CHEMBL3642405",504.62,3.21,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cccc(c4)C5CCN(CC(=O)N)CC5)nc23",0.41
"CHEMBL3642407",563.68,4.63,"CC(C)(C)OC(=O)N1CC[C@H]([C@@H](O)C1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",1.35
"CHEMBL3642409",463.56,2.98,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cccc(c4)[C@@H]5CCNC[C@@H]5O)nc23",1.43
"CHEMBL3642411",553.71,3.77,"CS(=O)(=O)CCN1CCC(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",0.46
"CHEMBL3642413",515.64,3.02,"CN(c1ccccc1C#Cc2cccn3nc(Nc4cccc(c4)N5CCN(C)CC5)nc23)S(=O)(=O)C",23.89
"CHEMBL3642415",519.68,3.41,"CN(c1ccccc1CCc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",218.02
"CHEMBL3642417",517.66,3.79,"CN(c1ccccc1C=Cc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)S(=O)(=O)C",32.09
"CHEMBL3642419",657.8,4.05,"CP(=O)(C)c1ccc(cc1)c2cccn3nc(nc23)N(CCS(=O)(=O)C)c4cccc(c4)C5CCN(CCS(=O)(=O)C)CC5",95.79
"CHEMBL3642421",473.56,4.03,"CN(c1ccccc1CNc2cccn3nc(Nc4ccc5cnccc5c4)nc23)S(=O)(=O)C",116.17
"CHEMBL3642423",551.65,4.61,"CP(=O)(C)c1ccc(cc1)c2cccn3nc(Nc4cccc(c4)C5CCN(CCS(=O)(=O)C)CC5)nc23",165.79
"CHEMBL3642425",490.59,3.21,"CCN1CCN(C(=O)C1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2",1.88
"CHEMBL3644955",565.77,4.11,"CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3)c4cccn5nc(Nc6cccc(c6)N7CCN(C)CC7)nc45",45.02
"CHEMBL3644957",382.45,2.76,"CCn1cc(Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C)cn1",1.88
"CHEMBL3644960",537.65,4.31,"CC(C)(C)OC(=O)N1CCC(CC1)n2cc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)cn2",0.5
"CHEMBL3644963",372.35,4.38,"CCn1cc(Nc2nc3c(cccn3n2)c4ccc(cc4)C(F)(F)F)cn1",2.84
"CHEMBL3644966",451.56,2.84,"CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23",13.9
"CHEMBL3644971",484.6,3.78,"COCc1ccccc1c2cccc3nc(Nc4ccc5CCN(CC(=O)N(C)C)CCc5c4)nn23",47.41
"CHEMBL3644973",453.47,4.86,"COc1ccc(cc1c2cccc3nc(Nc4ccc5CCNCCc5c4)nn23)C(F)(F)F",23.38
"CHEMBL3644975",453.47,4.86,"COc1cc(ccc1c2cccc3nc(Nc4ccc5CCNCCc5c4)nn23)C(F)(F)F",7.4
"CHEMBL3644977",559.61,4.61,"COc1cc(ccc1c2cccc3nc(Nc4ccc5CCN(CCS(=O)(=O)C)CCc5c4)nn23)C(F)(F)F",7.01
"CHEMBL3644979",399.5,4.23,"CCOc1ccccc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",73.61
"CHEMBL3644982",505.64,3.98,"CCOc1ccccc1c2cccn3nc(Nc4ccc5CCN(CCS(=O)(=O)C)CCc5c4)nc23",70.04
"CHEMBL3644984",541.58,3.91,"CS(=O)(=O)CCN1CCc2ccc(Nc3nc4c(cccn4n3)c5cccc6OC(F)(F)Oc56)cc2CC1",24.83
"CHEMBL3644986",482.51,4.92,"COc1ccc(cc1c2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)C(F)(F)F",31.33
"CHEMBL3644990",513.52,4.88,"COc1ccc(cc1c2cccn3nc(Nc4ccc(OCCN5CCOCC5)cc4)nc23)C(F)(F)F",84.5
"CHEMBL3644992",448.96,4.46,"CN1CCN(CC1)c2ccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2",43.55
"CHEMBL3644994",439.52,3.68,"CN1CCN(CC1)c2ccc(Nc3nc4c(OCc5ccccc5C#N)cccn4n3)cc2",15.1
"CHEMBL3644996",324.39,1.93,"CN1CCN(CC1)c2ccc(Nc3nc4c(O)cccn4n3)cc2",566.68
"CHEMBL3644999",421.48,3.5,"CC(=O)Nc1cccc(Nc2nc3c(cccn3n2)c4ccc(cc4)S(=O)(=O)C)c1",3.43
"CHEMBL3645001",541.55,6.63,"CC(C)(C)OC(=O)N1CCc2ccc(Nc3nc4c(cccn4n3)c5cc(ccc5F)C(F)(F)F)cc2CC1",586.02
"CHEMBL3645003",500.6,5.66,"COc1ncccc1c2cccn3nc(Nc4ccc(cc4)C5CCN(CC5)C(=O)OC(C)(C)C)nc23",674.8
"CHEMBL3645005",485.59,3.81,"COc1ncccc1c2cccn3nc(Nc4ccc(cc4)C5CCN(CC(=O)N(C)C)CC5)nc23",251.31
"CHEMBL3645007",471.57,3.1,"CN(C)C(=O)CN1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)C5=CC=CNC5=O)cc2",270.24
"CHEMBL3645010",468.48,5.03,"COc1ncc(cc1c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23)C(F)(F)F",132.71
"CHEMBL3645012",553.64,6.58,"CC(C)(C)OC(=O)N1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)c5cnn(c5)c6ccc(F)cc6)cc2",1108.85
"CHEMBL3645015",538.63,4.73,"CN(C)C(=O)CN1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)c5cnn(c5)c6ccc(F)cc6)cc2",1.06
"CHEMBL3645017",401.47,3.41,"COc1cnc(cn1)c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23",73.75
"CHEMBL3645020",468.54,4.22,"CN1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5cnn(c5)c6ccc(F)cc6)c2",5.64
"CHEMBL3645024",427.55,4.86,"CC(C)COc1cccc(c1)c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",32.64
"CHEMBL3645027",413.53,4.62,"CC(C)Oc1ccccc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",56.24
"CHEMBL3645030",447.97,5.27,"CCCOc1ccc(Cl)cc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",827.82
"CHEMBL3645032",433.94,4.88,"CCOc1ccc(Cl)cc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",33.44
"CHEMBL3645034",491.62,3.59,"COc1ccccc1c2cccn3nc(Nc4ccc5CCN(CCS(=O)(=O)C)CCc5c4)nc23",17.76
"CHEMBL3645036",467.5,5.25,"CCOc1ccc(cc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23)C(F)(F)F",136.55
"CHEMBL3645038",552.6,5.05,"CCOc1ccc(cc1c2cccn3nc(Nc4ccc5CCN(CC(=O)N(C)C)CCc5c4)nc23)C(F)(F)F",223.03
"CHEMBL3645040",488.57,3.78,"COc1ccc(F)cc1c2cccn3nc(Nc4ccc5CCN(CC(=O)N(C)C)CCc5c4)nc23",11.29
"CHEMBL3645042",505.02,4.29,"COc1cc(Cl)ccc1c2cccn3nc(Nc4ccc5CCN(CC(=O)N(C)C)CCc5c4)nc23",8.48
"CHEMBL3645044",602.61,6.07,"CN(C)C(=O)CN1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)c5cc(ccc5OCC(F)F)C(F)(F)F)cc2",524.3
"CHEMBL3645046",588.58,5.29,"CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(cccn4n3)c5cc(ccc5OCC(F)F)C(F)(F)F)cc2CC1",316.51
"CHEMBL3645048",491.0,4.25,"COc1cc(Cl)ccc1c2cccn3nc(Nc4ccc5CN(CC(=O)N(C)C)CCc5c4)nc23",21.25
"CHEMBL3645051",467.5,5.63,"COc1ccc(cc1c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23)C(F)(F)F",79.87
"CHEMBL3645053",539.56,6.46,"COc1ccc(cc1c2cccn3nc(Nc4ccc5CN(CCc5c4)C(=O)OC(C)(C)C)nc23)C(F)(F)F",1148.54
"CHEMBL3645055",524.55,4.61,"COc1ccc(cc1c2cccn3nc(Nc4ccc5CN(CC(=O)N(C)C)CCc5c4)nc23)C(F)(F)F",41.4
"CHEMBL3645057",534.61,5.35,"COc1cc(ccc1c2cccn3nc(Nc4ccc(cc4)C5CCN(CC(=O)N(C)C)CC5)nc23)C(F)F",33.69
"CHEMBL3645059",387.46,4.75,"Fc1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23",8.12
"CHEMBL3645061",472.57,4.55,"CN(C)C(=O)CN1CCC(CC1)c2ccc(Nc3nc4c(cccn4n3)c5ccc(F)cc5)cc2",10.36
"CHEMBL3645063",484.6,4.42,"COc1cccc(c1)c2cccn3nc(Nc4ccc(cc4)C5CCN(CC(=O)N(C)C)CC5)nc23",10.69
"CHEMBL3645065",417.49,4.75,"COc1cccc(c1F)c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23",30.45
"CHEMBL3645067",529.64,6.27,"COc1cccc(c1OC)c2cccn3nc(Nc4ccc(cc4)C5CCN(CC5)C(=O)OC(C)(C)C)nc23",326.43
"CHEMBL3645069",514.63,4.42,"COc1cccc(c1OC)c2cccn3nc(Nc4ccc(cc4)C5CCN(CC(=O)N(C)C)CC5)nc23",45.65
"CHEMBL3645071",394.48,4.48,"N#Cc1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23",5.81
"CHEMBL3645073",517.61,6.4,"COc1ccc(c(F)c1)c2cccn3nc(Nc4ccc(cc4)C5CCN(CC5)C(=O)OC(C)(C)C)nc23",163.75
"CHEMBL3645075",512.66,6.32,"CN(C)c1cccc(c1)c2cccn3nc(Nc4ccc(cc4)C5CCN(CC5)C(=O)OC(C)(C)C)nc23",193.08
"CHEMBL3645077",412.54,4.67,"CN(C)c1cccc(c1)c2cccn3nc(Nc4ccc(cc4)C5CCNCC5)nc23",3.93
"CHEMBL3645079",435.48,4.47,"FC(F)COc1ccccc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",129.8
"CHEMBL3645081",513.57,3.88,"CS(=O)(=O)c1ccc(c(OCC(F)F)c1)c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",61.87
"CHEMBL3645083",598.68,3.68,"CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(cccn4n3)c5cc(ccc5OCC(F)F)S(=O)(=O)C)cc2CC1",504.69
"CHEMBL3645085",469.92,5.13,"FC(F)COc1ccc(Cl)cc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23",43.97
"CHEMBL3645087",495.55,5.88,"CC(C)COc1ccc(cc1c2cccn3nc(Nc4ccc5CCNCCc5c4)nc23)C(F)(F)F",1078.21
"CHEMBL3645090",541.0,5.52,"CN(C)C(=O)N1CCc2ccc(Nc3nc4c(cccn4n3)c5cc(Cl)ccc5OCC(F)F)cc2CC1",198.22
"CHEMBL3645092",570.59,5.21,"CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(cccn4n3)c5cc(ccc5OCC(F)F)C(F)F)cc2CC1",269.87
"CHEMBL3645094",443.56,3.85,"COc1ccccc1CNc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23",12.26
"CHEMBL3645097",443.56,3.85,"COc1cccc(CNc2cccn3nc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c1",1339.32
"CHEMBL3645103",431.52,3.98,"CN1CCN(CC1)c2cccc(Nc3nc4c(NCc5ccc(F)cc5)cccn4n3)c2",1434.69
"CHEMBL3645105",346.39,3.49,"COc1cccc(CNc2cccn3nc(Nc4cccnc4)nc23)c1",816.37
"CHEMBL3645107",346.39,3.49,"COc1ccccc1CNc2cccn3nc(Nc4cccnc4)nc23",32.27
"CHEMBL3645109",376.42,3.5,"COc1ccc(Nc2nc3c(NCc4ccccc4OC)cccn3n2)cn1",42.66
"CHEMBL3645111",360.42,3.8,"COc1ccccc1CNc2cccn3nc(Nc4ccnc(C)c4)nc23",24.7
"CHEMBL3645117",552.6,5.43,"COc1ccc(cc1c2cccn3nc(Nc4cccc(c4)C5CCN(CC(=O)N(C)C)CC5)nc23)C(F)(F)F",75.48
"CHEMBL3645121",431.52,0.97,"CS(=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(=O)N)c(NC4CC4)n3)cc2",3.2
"CHEMBL3646814",467.36,4.49,"NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N[C@@H]4CCNC4)c5ccc(Cl)c(Cl)c5",6.0
"CHEMBL3646816",469.37,4.69,"CN(C)CCNC(=O)c1ccc2[nH]c3c(cc(cc3c2c1)c4ccc(Cl)c(Cl)c4)C(=O)N",6.0
"CHEMBL3646818",447.93,3.52,"CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c(cc(cc34)c5ccc(Cl)nc5)C(=O)N",7.0
"CHEMBL3646820",412.49,3.47,"CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c(cc(cc34)c5ccccc5)C(=O)N",6.0
"CHEMBL3646823",430.51,3.39,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)NCCN(C)C",6.0
"CHEMBL3646826",441.49,3.41,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)C5O[C@H]6CN[C@H]5C6",6.0
"CHEMBL3646828",348.36,2.85,"COc1ccc(cc1)c2cc(C(=O)N)c3nc4[nH]c(OC)ccc4c3n2",110.0
"CHEMBL3646830",431.49,5.44,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cc(NC(=O)OC(C)(C)C)ccc4c3c2",160.0
"CHEMBL3646832",413.3,6.18,"CC(C)Oc1ccc2[nH]c3c(cc(cc3c2c1)c4ccc(Cl)c(Cl)c4)C(=O)N",150.0
"CHEMBL3646834",374.4,3.88,"COC(=O)c1cccc2[nH]c3c(cc(cc3c12)c4cccc(OC)c4)C(=O)N",110.0
"CHEMBL3646836",459.5,3.58,"COc1ccc(cc1OC)c2cc(C(=O)N)c3[nH]c4ccc(cc4c3c2)C(=O)N5CCOCC5",6.0
"CHEMBL3646838",463.92,3.57,"NC(=O)c1cc(cc2c3cc(ccc3[nH]c12)C(=O)N4CCOC(CO)C4)c5cccc(Cl)c5",1.0
"CHEMBL3646840",514.56,3.93,"COc1ccc(cc1F)c2cc(C(=O)N)c3[nH]c4ccc(cc4c3c2)C(=O)N5CCN(CC5)C(=O)C6CC6",1.0
"CHEMBL3646842",461.49,3.83,"COc1ccc(cc1F)c2cc(C(=O)N)c3[nH]c4ccc(cc4c3c2)C(=O)N5CCC(O)CC5",1.0
"CHEMBL3646844",317.35,3.49,"COc1cccc(c1)c2cc(C(=O)N)c3[nH]c4cccnc4c3c2",29.0
"CHEMBL3646847",436.42,3.23,"NC(=O)c1cc(nc2c3ccc(cc3[nH]c12)C(=O)N4CCOCC4)c5ccc(F)c(F)c5",7.0
"CHEMBL3646849",485.37,4.5,"NC(=O)c1cc(nc2c3ccc(OCCN4CCOCC4)cc3[nH]c12)c5ccc(Cl)c(Cl)c5",7.0
"CHEMBL3647716",392.51,3.3,"CC1(C)CN(C1)[C@H]2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccccc4)n3",40.0
"CHEMBL3647718",378.48,2.91,"CC1CN(C1)[C@H]2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccccc4)n3",44.0
"CHEMBL3647720",423.5,2.98,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)[C@H]3CC[C@H](C[C@@H]3C#N)N4CC5(CCC5)C4",122.0
"CHEMBL3647722",482.61,2.85,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CC[C@H](C[C@@H]3C#N)N4CC5(CCC5)C4)cc1",15.0
"CHEMBL3647724",526.54,2.58,"COC1CN(C1)C2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(cc4)S(=O)(=O)C(F)(F)F)n3",5.0
"CHEMBL3647726",528.56,2.83,"COCCN(C)[C@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",17.0
"CHEMBL3647728",512.51,1.93,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CC(O)C4",1.0
"CHEMBL3647730",591.64,1.73,"CN(C)S(=O)(=O)CCNC1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",13.0
"CHEMBL3647732",542.56,3.69,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CCC(C[C@@H]3C#N)N4CCC[C@@H]4CF",14.0
"CHEMBL3647734",528.53,3.3,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CCC(C[C@@H]3C#N)N4CC[C@H](F)C4",17.0
"CHEMBL3647736",514.49,1.93,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CCC(C[C@@H]3C#N)NCC(=O)O",1.0
"CHEMBL3647738",520.48,3.11,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CC[C@@H](C[C@@H]3C#N)NCC(F)F",4.0
"CHEMBL3647740",552.5,3.79,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)NCCC(F)(F)F",82.0
"CHEMBL3647742",496.52,2.96,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)N4CCC4",5.0
"CHEMBL3647744",566.53,4.14,"CN(CCC(F)(F)F)[C@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",31.0
"CHEMBL3647746",510.54,3.25,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)NCC4CC4",24.0
"CHEMBL3647748",498.53,3.25,"CC(C)N[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",19.0
"CHEMBL3647750",524.57,3.64,"CC(N[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2)C4CC4",43.0
"CHEMBL3647752",564.63,4.37,"CN(C(C1CC1)C2CC2)[C@@H]3CC[C@@H]([C@H](C3)C#N)n4cc(C(=O)N)c(Nc5ccc(cc5)S(=O)(=O)C(F)(F)F)n4",170.0
"CHEMBL3647754",536.58,3.88,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@H]3CCC(C[C@@H]3C#N)N(C4CC4)C5CC5",16.0
"CHEMBL3647756",524.57,3.64,"C[C@@H](N[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2)C4CC4",61.0
"CHEMBL3647758",524.57,3.64,"C[C@H](N[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2)C4CC4",83.0
"CHEMBL3647760",510.54,3.2,"CC1CN(C1)[C@@H]2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(cc4)S(=O)(=O)C(F)(F)F)n3",25.0
"CHEMBL3647762",420.44,3.54,"CN(C)[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)C(F)(F)F)n2",21.0
"CHEMBL3647764",460.5,4.37,"C[C@H](NC1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)C(F)(F)F)n2)C4CC4",104.0
"CHEMBL3647766",514.47,4.91,"NC(=O)c1cn(nc1Nc2ccc(cc2)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)N[C@H](C4CC4)C(F)(F)F",1000.0
"CHEMBL3647768",514.47,4.91,"NC(=O)c1cn(nc1Nc2ccc(cc2)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)N[C@@H](C4CC4)C(F)(F)F",375.0
"CHEMBL3647770",460.5,4.46,"CC1(C)CCN1[C@@H]2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(cc4)C(F)(F)F)n3",430.0
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"CHEMBL3651023",413.44,3.85,"CCOC(=O)c1c[nH]c2ncnc(c3cccc(NC(=O)C=Cc4ccccn4)c3)c12",452.0
"CHEMBL3651031",400.85,4.05,"CCOC(=O)c1c[nH]c2ncnc(c3cccc(Nc4nc(Cl)ns4)c3)c12",109.0
"CHEMBL3651057",301.35,4.3,"COc1ccccc1c2c[nH]c3ncnc(c4ccccc4)c23",183.0
"CHEMBL3651603",418.5,2.41,"CC(=O)N1CCN(Cc2ccc(cc2)c3cccc4nc(NC(=O)C5CC5)nn34)CC1",848.7
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"CHEMBL3652282",474.68,3.09,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCCC(CN3CCCC3)C2)CC1)c4ncnc5[nH]ccc45",125.0
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"CHEMBL3652334",435.59,2.38,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCC[C@@](C)(CO)C2)CC1)c3ncnc4[nH]ccc34",50.7
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"CHEMBL3652340",421.57,2.39,"COC[C@H]1CCCN1S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",56.2
"CHEMBL3652342",409.51,0.32,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)CC1)c3ncnc4[nH]ccc34",8.54
"CHEMBL3652344",421.57,2.25,"COC[C@@H]1CCN(C1)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",22.5
"CHEMBL3652346",488.54,2.04,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@H](C2)NC(=O)C(F)(F)F)CC1)c3ncnc4[nH]ccc34",62.2
"CHEMBL3652348",478.62,1.46,"CN(C)C(=O)CO[C@@H]1CCN(C1)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",50.2
"CHEMBL3652350",465.62,1.6,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2C[C@](C)(CO)[C@](C)(CO)C2)CC1)c3ncnc4[nH]ccc34",55.6
"CHEMBL3652352",470.62,0.91,"CNS(=O)(=O)[C@H]1CCN(C1)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",24.8
"CHEMBL3652354",545.73,3.01,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@H](C2)S(=O)(=O)CCc3ccccc3)CC1)c4ncnc5[nH]ccc45",16.7
"CHEMBL3652356",502.64,2.65,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@](O)(CCc3onc(C)c3)C2)CC1)c4ncnc5[nH]ccc45",46.2
"CHEMBL3652358",455.59,2.56,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@H](C2)c3ncccn3)CC1)c4ncnc5[nH]ccc45",5.72
"CHEMBL3652360",561.73,2.98,"COc1ccccc1CS(=O)(=O)[C@H]2CCN(C2)S(=O)(=O)C[C@@H]3CC[C@H](CC3)N(C)c4ncnc5[nH]ccc45",17.5
"CHEMBL3652362",469.61,2.88,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@](O)(C2)c3ccccc3)CC1)c4ncnc5[nH]ccc45",10.8
"CHEMBL3652364",471.6,3.91,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@H](C2)c3ccccc3F)CC1)c4ncnc5[nH]ccc45",37.4
"CHEMBL3652366",451.59,1.35,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@](CO)(CCO)C2)CC1)c3ncnc4[nH]ccc34",45.8
"CHEMBL3652368",516.69,2.91,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@](O)(CSc3ccccn3)C2)CC1)c4ncnc5[nH]ccc45",13.1
"CHEMBL3652370",407.54,1.74,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@](C)(O)C2)CC1)c3ncnc4[nH]ccc34",39.2
"CHEMBL3652372",506.67,2.24,"CCN(CC)C(=O)CO[C@@H]1CCN(C1)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",35.9
"CHEMBL3652374",470.6,2.27,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@](O)(C2)c3ccccn3)CC1)c4ncnc5[nH]ccc45",35.8
"CHEMBL3652376",531.68,1.3,"CCN1CCN(C[C@H]2CCN(C2)S(=O)(=O)C[C@@H]3CC[C@H](CC3)N(C)c4ncnc5[nH]ccc45)C(=O)C1=O",90.4
"CHEMBL3652378",454.6,3.17,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC[C@@H](C2)c3ccccn3)CC1)c4ncnc5[nH]ccc45",6.22
"CHEMBL3652380",363.49,1.99,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCC2)CC1)c3ncnc4[nH]ccc34",39.4
"CHEMBL3652382",381.48,1.94,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC(F)C2)CC1)c3ncnc4[nH]ccc34",20.0
"CHEMBL3652384",503.65,2.44,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC(C2)S(=O)(=O)c3ccccc3)CC1)c4ncnc5[nH]ccc45",9.2
"CHEMBL3652386",481.64,1.79,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CC(C2)S(=O)(=O)CC3CC3)CC1)c4ncnc5[nH]ccc45",49.9
"CHEMBL3652388",483.64,2.81,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ccc(C)cn3)CC1)c4ncnc5[nH]ccc45",50.8
"CHEMBL3652390",469.62,2.5,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ccccn3)CC1)c4ncnc5[nH]ccc45",22.3
"CHEMBL3652392",494.63,2.37,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ncccc3C#N)CC1)c4ncnc5[nH]ccc45",17.6
"CHEMBL3652394",395.55,2.29,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCSC2)CC1)c3ncnc4[nH]ccc34",29.5
"CHEMBL3652396",441.58,1.01,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCS(=O)(=O)CC2)CC1)c3ncnc4[nH]ccc34",44.6
"CHEMBL3652398",421.57,1.99,"C[C@@H]1C[C@@H](CS(=O)(=O)N2CCC[C@@H](O)C2)CC[C@@H]1N(C)c3ncnc4[nH]ccc34",6.89
"CHEMBL3652400",421.57,1.99,"C[C@@H]1C[C@@H](CS(=O)(=O)N2CCC[C@H](O)C2)CC[C@@H]1N(C)c3ncnc4[nH]ccc34",12.0
"CHEMBL3652402",421.57,1.84,"C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](CO)C2)CC[C@@H]1N(C)c3ncnc4[nH]ccc34",0.0199
"CHEMBL3652404",421.57,1.84,"C[C@H]1CN(C[C@@H]1CO)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",0.0165
"CHEMBL3652406",407.54,1.74,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCC(C)(O)C2)CC1)c3ncnc4[nH]ccc34",0.0366
"CHEMBL3652408",465.62,2.41,"COCCOC1CCCN(C1)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34",0.00405
"CHEMBL3652410",487.52,1.86,"CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCC[C@H](C2)OP(=O)(O)O)CC1)c3ncnc4[nH]ccc34",0.106
"CHEMBL3655084",374.47,1.54,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)[C@@H]2C[C@H](CC#N)C2)c3ncnc4[nH]ccc34",1400.0
"CHEMBL3655088",388.5,1.93,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)[C@@H]2C[C@@](C)(CC#N)C2)c3ncnc4[nH]ccc34",750.0
"CHEMBL3655092",337.45,1.64,"CCCS(=O)(=O)N[C@H]1CC[C@H](C1)N(C)c2ncnc3[nH]ccc23",574.0
"CHEMBL3655094",371.41,1.64,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)C2CC(F)(F)C2)c3ncnc4[nH]ccc34",177.0
"CHEMBL3655097",350.45,0.76,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)NCC2CC2)c3ncnc4[nH]ccc34",1095.0
"CHEMBL3655099",375.46,0.6,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2CC[C@@H](C2)C#N)c3ncnc4[nH]ccc34",434.0
"CHEMBL3655101",378.46,0.23,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2C[C@H]3C[C@@H](C2)O3)c4ncnc5[nH]ccc45",1150.0
"CHEMBL3655103",430.54,1.36,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2CCC(CC2)c3cc[nH]n3)c4ncnc5[nH]ccc45",52.0
"CHEMBL3658087",629.69,5.75,"CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C)cc2",3.0
"CHEMBL3658089",615.7,6.11,"CN1CCN(Cc2cccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C)c2)CC1",28.0
"CHEMBL3658093",657.7,5.32,"CN1CCN(CC1)C(=O)Cc2ccc(Nc3ncc4C(=O)N(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C)cc2",61.0
"CHEMBL3658095",603.77,6.03,"CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(C)(C)C)ccc5C)cc2",45.0
"CHEMBL3658097",505.5,5.15,"Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3CCc4nc(Nc5cncnc5)ncc4C3",19.0
"CHEMBL3658099",600.64,6.6,"Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3CCc4nc(Nc5ccc(cc5)C(=O)N6CCCC6)ncc4C3",14.0
"CHEMBL3658101",555.73,5.58,"Cc1ccc(NC(=O)N2CCCCC2)cc1N3CCc4nc(Nc5ccc(OCCN6CCCC6)cc5)ncc4C3",40.0
"CHEMBL3658103",587.61,5.65,"Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3CCc4nc(Nc5ccc(nc5)C(=O)NC6CC6)ncc4C3",18.0
"CHEMBL3658105",650.11,6.41,"CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CCc4n3)c5cc(NC(=O)c6cc(Cl)cc(c6)C(F)(F)F)ccc5C)cc2",36.0
"CHEMBL3658107",553.63,5.12,"CN1CCN(CC1)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)CCC(F)(F)F)ccc5C)cc2",40.0
"CHEMBL3658109",602.67,5.51,"CN1CCN(CC1)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cc(ccn6)C(F)(F)F)ccc5C)cc2",5.0
"CHEMBL3658111",644.7,5.58,"CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C)cn2",5.0
"CHEMBL3658113",582.67,6.09,"CC(CC(=O)Nc1ccc(C)c(c1)N2CCc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C2)C(F)(F)F",18.0
"CHEMBL3658115",636.08,6.1,"CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5Cl)cc2",6.0
"CHEMBL3658117",622.67,5.8,"Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3CCc4nc(Nc5ccc(cc5)S(=O)(=O)NC6CC6)ncc4C3",54.0
"CHEMBL3658119",630.68,5.15,"CN1CCN(CC1)C(=O)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cc(ccn6)C(F)(F)F)ccc5C)cc2",5.3
"CHEMBL3658121",650.11,6.41,"CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5Cl)cc2C",19.0
"CHEMBL3658123",622.1,6.46,"CN1CCN(CC1)c2ccc(Nc3ncc4CN(CCc4n3)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5Cl)cc2",8.8
"CHEMBL3658125",601.63,5.41,"Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1N3CCc4nc(Nc5ccc(cc5)N6CCNCC6)ncc4C3=O",7.0
"CHEMBL3658853",387.47,0.6,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2C[C@H]3C[C@]3(C2)C#N)c4ncnc5[nH]ccc45",551.0
"CHEMBL3658857",447.48,1.89,"CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(O)(CC2)C(F)(F)F)C1)c3ncnc4[nH]ccc34",88.0
"CHEMBL3658859",374.47,1.35,"CN([C@@H]1C[C@H](CS(=O)(=O)N2CC[C@@H](C2)C#N)C1)c3ncnc4[nH]ccc34",372.0
"CHEMBL3658862",348.47,2.39,"CN([C@@H]1C[C@H](CS(=O)(=O)CCC2CC2)C1)c3ncnc4[nH]ccc34",426.0
"CHEMBL3658864",373.48,2.28,"CN([C@@H]1C[C@H](CS(=O)(=O)[C@H]2CC[C@@H](C2)C#N)C1)c3ncnc4[nH]ccc34",309.0
"CHEMBL3658867",408.89,3.44,"CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c3ncnc4[nH]ccc34",85.0
"CHEMBL3658869",378.48,1.67,"CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c2cnc(C)s2)c3ncnc4[nH]ccc34",512.0
"CHEMBL3665119",372.45,1.86,"CS(=O)(=O)N1CCC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0292
"CHEMBL3665122",358.43,1.47,"CS(=O)(=O)N1CC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0296
"CHEMBL3665124",352.4,2.66,"COC(=O)N1CCC(CC1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.047
"CHEMBL3665126",322.37,2.05,"CC(=O)N1CC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0397
"CHEMBL3665128",358.43,1.47,"CS(=O)(=O)N1CC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0108
"CHEMBL3665130",366.43,3.05,"COC(=O)N1CCCCC(C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0106
"CHEMBL3665132",400.51,2.63,"CC(C)S(=O)(=O)N1CCC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.7285
"CHEMBL3665134",386.48,2.25,"CCCS(=O)(=O)N1CC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.3428
"CHEMBL3665136",400.51,2.49,"CC(C)CS(=O)(=O)N1CC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.662
"CHEMBL3665138",350.43,2.83,"CCCC(=O)N1CC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.1214
"CHEMBL3665140",364.45,3.08,"CC(C)CC(=O)N1CC[C@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.1532
"CHEMBL3665142",414.54,2.88,"CCCS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0676
"CHEMBL3665144",414.54,2.88,"CC(C)S(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.2226
"CHEMBL3665146",386.48,2.16,"Cc1ccc(c(NC2CCCN(C2)S(=O)(=O)C)n1)c3cnc4[nH]ccc4n3",0.0464
"CHEMBL3665148",400.51,2.55,"CCS(=O)(=O)N1CCCC(C1)Nc2nc(C)ccc2c3cnc4[nH]ccc4n3",0.1612
"CHEMBL3665150",442.59,3.58,"Cc1ccc(c(NC2CCCN(C2)S(=O)(=O)CC(C)(C)C)n1)c3cnc4[nH]ccc4n3",0.1338
"CHEMBL3665152",412.52,2.64,"O=S(=O)(CC1CC1)N2CCC[C@@H](C2)Nc3ncccc3c4cnc5[nH]ccc5n4",0.0413
"CHEMBL3665154",386.48,1.87,"Cn1ccc2ncc(nc12)c3cccnc3N[C@H]4CCCN(C4)S(=O)(=O)C",1.96
"CHEMBL3665157",401.5,2.03,"CCCS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ncc4n3",0.8331
"CHEMBL3665159",400.51,2.64,"CCCS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4cc[nH]c4n3",0.3102
"CHEMBL3665161",428.56,2.89,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4ccn(C)c4n3",0.5802
"CHEMBL3665163",415.52,2.28,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4nc[nH]c4n3",3.0
"CHEMBL3665165",372.45,1.86,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4cc[nH]c4n3",1.23
"CHEMBL3665167",415.52,2.28,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2nccnc2c3cnc4[nH]ccc4n3",0.0797
"CHEMBL3665169",336.4,2.44,"CC(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4cc[nH]c4n3",10.0
"CHEMBL3665172",386.48,2.16,"Cc1c[nH]c2ncc(nc12)c3cccnc3N[C@H]4CCCN(C4)S(=O)(=O)C",0.0367
"CHEMBL3665174",406.9,2.51,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]cc(Cl)c4n3",0.0398
"CHEMBL3665176",388.45,0.83,"CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0201
"CHEMBL3665178",429.55,2.53,"CC(C)(C)NS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3",0.2215
"CHEMBL3665180",430.54,1.86,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(N)ncc2c3cnc4[nH]ccc4n3",0.0196
"CHEMBL3665182",493.62,1.68,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)S(=O)(=O)C",0.0646
"CHEMBL3665184",500.63,2.11,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCOCC5",0.049
"CHEMBL3665186",416.51,1.32,"CN(C)c1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)C)n1)c3cnc4[nH]ccc4n3",0.1373
"CHEMBL3665188",489.67,3.78,"CSc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CCC(C)(C)C)n1)c3cnc4[nH]ccc4n3",0.0293
"CHEMBL3665190",407.89,1.9,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(Cl)ncc2c3cnc4[nH]ccc4n3",0.1314
"CHEMBL3665192",432.51,0.66,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(NCCO)ncc2c3cnc4[nH]ccc4n3",0.0668
"CHEMBL3665194",408.49,2.45,"CSc1ncc(c(N[C@H]2CCCN(C2)C(=O)CC#N)n1)c3cnc4[nH]ccc4n3",0.223
"CHEMBL3665196",506.61,0.49,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCS(=O)(=O)CC5",0.2551
"CHEMBL3665198",431.53,0.62,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(NCCN)ncc2c3cnc4[nH]ccc4n3",0.1665
"CHEMBL3665200",460.56,1.43,"CC[C@@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)C)n1)c3cnc4[nH]ccc4n3",0.0432
"CHEMBL3665202",541.73,2.81,"CN1CCN(CC1)c2ncc(c(N[C@H]3CCCN(C3)S(=O)(=O)CCC(C)(C)C)n2)c4cnc5[nH]ccc5n4",0.0172
"CHEMBL3665204",398.45,1.12,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)C#N",0.6186
"CHEMBL3665206",453.53,1.21,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CC(C5)C#N",0.0485
"CHEMBL3665208",534.65,1.97,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCN(CC5)c6ccccn6",0.1751
"CHEMBL3665210",465.54,2.39,"CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(Nc3ccncc3)ncc2c4cnc5[nH]ccc5n4",0.6379
"CHEMBL3665212",485.62,1.39,"CCN1CCN(CC1)c2ncc(c(N[C@H]3CCCN(C3)S(=O)(=O)C)n2)c4cnc5[nH]ccc5n4",0.2125
"CHEMBL3665214",513.67,2.03,"CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCN(C)CC5",0.0585
"CHEMBL3665216",510.63,1.14,"C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CCN(C)CC5",0.0782
"CHEMBL3665218",440.45,2.64,"CS(=O)(=O)N1C[C@H](C[C@@H](C1)C(F)(F)F)Nc2ncccc2c3cnc4[nH]ccc4n3",0.5559
"CHEMBL3665220",389.46,2.58,"N#CCC1(COC1)N2CCC[C@@H](C2)Nc3ncccc3c4cnc5[nH]ccc5n4",0.2185
"CHEMBL3665222",411.49,2.0,"C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc2ncccc2c3cnc4[nH]ccc4n3",0.0332
"CHEMBL3671135",441.48,3.38,"O[C@@H]1CC[C@H](CC1)NC(=O)c2cnn3ccc(nc23)N4CCC[C@@H]4c5cc(F)ccc5F",106.8
"CHEMBL3671143",437.49,4.27,"Fc1ccc(F)c(c1)[C@H]2CCCN2c3ccn4ncc(C(=O)N[C@H]5CC6CCC5C6)c4n3",156.0
"CHEMBL3671804",378.48,2.81,"C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)c4cccnc4)C(=O)N)C1(C)C",11.0
"CHEMBL3675911",469.49,3.72,"OC(=O)C1CCC(CC1)NC(=O)c2cnn3ccc(nc23)N4CCCC4c5cc(F)ccc5F",23.4
"CHEMBL3675913",423.49,3.24,"O[C@@H]1CC[C@H](CC1)NC(=O)c2cnn3ccc(nc23)N4CCC[C@@H]4c5cccc(F)c5",278.0
"CHEMBL3675923",505.55,1.75,"NS(=O)(=O)N1CCC(CC1)NC(=O)c2cnn3ccc(nc23)N4CCCC4c5cc(F)ccc5F",195.0
"CHEMBL3675937",444.46,2.78,"F[C@H]1CNCC[C@H]1NC(=O)c2cnn3ccc(nc23)N4CCC[C@@H]4c5cc(F)ccc5F",699.0
"CHEMBL3675954",396.43,1.99,"OCc1ncc(F)cc1C2CCCN2c3ccn4ncc(C(=O)NC5CC5)c4n3",698.0
"CHEMBL3675956",430.46,2.58,"CC(C)(CF)NC(=O)c1cnn2ccc(nc12)N3CCCC3c4cc(F)cnc4CO",666.0
"CHEMBL3675998",394.45,3.13,"C[C@H](NC(=O)c1cnn2ccc(nc12)N3CCC[C@@H]3c4cncc(F)c4)C5CC5",759.0
"CHEMBL3676033",517.59,1.77,"COc1ncc(F)cc1[C@H]2CCCN2c3ccn4ncc(C(=O)NC5CCN(CC5)S(=O)(=O)C)c4n3",444.0
"CHEMBL3676081",437.4,2.86,"CC(NC(=O)c1cnn2ccc(nc12)N3CC(O)CC3c4cccc(F)c4)C(F)(F)F",670.0
"CHEMBL3676089",398.44,2.05,"CC(C)NC(=O)c1cnn2ccc(nc12)N3CCC[C@@H]3C4=CC(=CN(C)C4=O)F",445.8
"CHEMBL3676097",424.48,2.44,"C[C@@H](NC(=O)c1cnn2ccc(nc12)N3CCC[C@@H]3C4=CC(=CN(C)C4=O)F)C5CC5",311.0
"CHEMBL3676099",410.45,2.19,"CN1C=C(F)C=C([C@H]2CCCN2c3ccn4ncc(C(=O)NC5(C)CC5)c4n3)C1=O",616.0
"CHEMBL3689515",310.36,1.44,"O=C(CC#N)N1CCC12CCCN(C2)c3ncnc4[nH]ccc34",2.2
"CHEMBL3689517",346.34,1.69,"FC1(F)CN(C(=O)CC#N)C12CCCN(C2)c3ncnc4[nH]ccc34",1.9
"CHEMBL3689519",324.39,1.83,"O=C(CC#N)N1CCCC12CCCN(C2)c3ncnc4[nH]ccc34",4.7
"CHEMBL3694578",352.83,4.42,"Clc1cnc2Nc3cccc(CCOc4cccc(CNc1n2)c4)c3",10.0
"CHEMBL3694580",351.8,4.05,"Clc1cnc2Nc3cccc(c3)C(=O)Nc4cccc(CNc1n2)c4",104.0
"CHEMBL3694582",352.83,4.94,"C[C@H]1Nc2nc(Nc3cccc(COc4cccc1c4)c3)ncc2Cl",350.0
"CHEMBL3694584",352.83,4.42,"Clc1cnc2Nc3cccc(COc4cccc(CCNc1n2)c4)c3",333.0
"CHEMBL3694586",366.85,4.81,"Clc1cnc2Nc3cccc(COc4cccc(CCCNc1n2)c4)c3",117.0
"CHEMBL3694589",380.88,4.85,"Clc1cnc2Nc3cccc(CCOc4cccc(CCCNc1n2)c4)c3",25.0
"CHEMBL3694591",442.95,6.48,"Clc1cnc2Nc3cccc(CCCOc4ccc(c(CNc1n2)c4)c5ccccc5)c3",41.0
"CHEMBL3694593",352.83,3.56,"Nc1ccc2CNc3nc(Nc4cncc(CCc1c2)c4)ncc3Cl",447.0
"CHEMBL3699460",309.37,2.98,"NC(=O)c1cn(nc1Nc2ccccc2)C3CCCC[C@H]3C#N",138.0
"CHEMBL3699462",373.44,1.99,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CCC[C@H]3C#N)cc1",82.0
"CHEMBL3699464",325.37,1.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3CC[C@@H](O)C[C@@H]3C#N",70.0
"CHEMBL3699468",325.37,1.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3[C@H](O)CCC[C@@H]3C#N",1000.0
"CHEMBL3699470",325.37,1.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3CCC[C@@H](O)[C@H]3C#N",635.0
"CHEMBL3699472",325.37,1.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3CCC[C@H](O)[C@H]3C#N",100.0
"CHEMBL3699474",325.37,1.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3C[C@@H](O)CC[C@@H]3C#N",79.0
"CHEMBL3699476",387.47,2.38,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)C3CCCC[C@H]3C#N)cc1",18.0
"CHEMBL3699478",367.41,2.76,"NC(=O)c1cn(nc1Nc2ccc(CC(=O)O)cc2)[C@H]3CCCC[C@H]3[N+]#[C-]",109.0
"CHEMBL3699480",343.36,2.09,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3CC[C@H](O)C[C@@H]3C#N",13.0
"CHEMBL3699485",432.5,3.89,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@H]3C[C@@H](CC[C@@H]3C#N)NCc4ccccc4",170.0
"CHEMBL3699487",385.4,2.52,"COC(=O)[C@H]1CCC([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",101.0
"CHEMBL3699489",356.41,2.3,"NCC1CCC([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",247.0
"CHEMBL3699491",337.43,3.62,"CC1(C)CC[C@@H](C#N)[C@H](C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",176.0
"CHEMBL3699493",442.5,3.62,"CC(C)(C)OC(=O)NC1CC[C@@H](C#N)C(C1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",20.0
"CHEMBL3699495",354.39,2.9,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3CCC4(CC4)C[C@H]3C#N",19.0
"CHEMBL3699498",409.49,3.55,"CC(C)(C)OC(=O)C1CC[C@H](C#N)C(C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",50.0
"CHEMBL3699500",439.44,1.95,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3CC[C@@H](O)C[C@@H]3C#N",3.0
"CHEMBL3699502",441.44,3.27,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)C3CCCC[C@@H]3C#N",17.0
"CHEMBL3699504",541.55,3.84,"CC(C)(C)OC(=O)C1CCC(C(C1)C#N)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",436.0
"CHEMBL3699506",334.38,2.85,"NC(=O)c1cn(nc1Nc2ccc(cc2)C#N)[C@H]3CCCC[C@@H]3C#N",9.0
"CHEMBL3699508",344.81,3.03,"NC(=O)c1cn(nc1Nc2ccnc(Cl)c2)[C@H]3CCCC[C@@H]3C#N",31.0
"CHEMBL3699510",423.45,2.98,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3CCCC[C@@H]3C#N",5.0
"CHEMBL3699512",378.44,2.87,"NC(=O)c1cn(nc1Nc2ccc3NC(=O)CCc3c2)C4CCCC[C@@H]4C#N",8.0
"CHEMBL3699514",310.36,2.38,"NC(=O)c1cn(nc1Nc2cccnc2)[C@H]3CCCC[C@@H]3C#N",36.0
"CHEMBL3699516",327.36,3.12,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@H]3CCCC[C@H]3C#N",76.0
"CHEMBL3699518",471.46,2.77,"NC(=O)c1cn(nc1Nc2ccc(c(CO)c2)S(=O)(=O)C(F)(F)F)[C@H]3CCCC[C@@H]3C#N",5.0
"CHEMBL3699520",328.35,2.51,"NC(=O)c1cn(nc1Nc2ccc(F)nc2)[C@H]3CCCC[C@@H]3C#N",18.0
"CHEMBL3699522",446.43,3.5,"NC(=O)c1cn(nc1Nc2ccc3C(=O)N(CC(F)(F)F)Cc3c2)[C@@H]4CCCC[C@H]4C#N",4.0
"CHEMBL3699525",328.35,2.51,"NC(=O)c1cn(nc1Nc2ccc(F)nc2)[C@H]3CCCC[C@H]3C#N",75.0
"CHEMBL3699527",388.27,3.74,"NC(=O)c1cn(nc1Nc2ccc(Br)cc2)[C@H]3CCCC[C@@H]3C#N",11.0
"CHEMBL3699529",449.48,4.18,"CC(C)([C@H](O)C(F)(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@@H]3CCCC[C@H]3C#N)cc1",30.0
"CHEMBL3699531",449.48,4.18,"CC(C)([C@@H](O)C(F)(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@@H]3CCCC[C@H]3C#N)cc1",1.0
"CHEMBL3699533",467.47,4.32,"CC(C)([C@H](O)C(F)(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CCCC[C@@H]3C#N)cc1F",11.0
"CHEMBL3699535",422.41,3.15,"C[C@](O)(c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CCCC[C@@H]3C#N)cn1)C(F)(F)F",11.0
"CHEMBL3699537",407.4,3.58,"NC(=O)c1cn(nc1Nc2ccc(cc2)[C@@H](O)C(F)(F)F)[C@H]3CCCC[C@@H]3C#N",2.0
"CHEMBL3699539",390.39,2.67,"NC(=O)c1cn(nc1Nc2ccc(nc2)[C@@H](O)C(F)F)[C@H]3CCCC[C@@H]3C#N",4.0
"CHEMBL3699541",359.82,2.6,"NC(=O)c1cn(nc1Nc2ccc(Cl)cc2)[C@H]3CC[C@@H](O)C[C@@H]3C#N",21.666666666666668
"CHEMBL3699543",344.81,3.03,"NC(=O)c1cn(nc1Nc2ccc(Cl)nc2)[C@H]3CCCC[C@@H]3C#N",178.0
"CHEMBL3699545",344.81,3.03,"NC(=O)c1cn(nc1Nc2ccc(Cl)nc2)[C@@H]3CCCC[C@H]3C#N",18.0
"CHEMBL3699547",408.38,2.97,"NC(=O)c1cn(nc1Nc2ccc(nc2)[C@@H](O)C(F)(F)F)[C@H]3CCCC[C@@H]3C#N",3.0
"CHEMBL3699549",378.41,3.67,"NC(=O)c1cn(nc1Nc2cnc3ccc(F)cc3c2)[C@H]4CCCC[C@@H]4C#N",14.0
"CHEMBL3699551",408.38,2.97,"NC(=O)c1cn(nc1Nc2ccc(nc2)[C@H](O)C(F)(F)F)[C@H]3CCCC[C@@H]3C#N",2.0
"CHEMBL3699553",361.81,3.77,"NC(=O)c1cn(nc1Nc2ccc(Cl)c(F)c2)[C@H]3CCCC[C@@H]3C#N",31.5
"CHEMBL3699555",311.35,1.77,"NC(=O)c1cn(nc1Nc2ccnnc2)[C@H]3CCCC[C@@H]3C#N",28.0
"CHEMBL3699557",360.37,3.31,"NC(=O)c1cn(nc1Nc2ccc(nc2)C(F)F)[C@@H]3CCCC[C@H]3C#N",255.0
"CHEMBL3699559",361.81,3.77,"NC(=O)c1cn(nc1Nc2ccc(F)c(Cl)c2)[C@H]3CCCC[C@@H]3C#N",42.0
"CHEMBL3699561",394.87,4.18,"NC(=O)c1cn(nc1Nc2cnc3ccc(Cl)cc3c2)[C@H]4CCCC[C@@H]4C#N",23.0
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"CHEMBL3703098",423.5,2.98,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CC5(CCC5)C4",36.0
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"CHEMBL3703493",308.34,2.77,"CCOC(=O)c1c[nH]c2ncnc(c3ccc4CCNc4c3)c12",91.0
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"CHEMBL3703499",285.28,2.94,"CCOC(=O)c1c[nH]c2ncnc(c3cccc(F)c3)c12",121.0
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"CHEMBL3798090",442.52,4.98,"Cn1c(cc2c(ncnc12)c3ccc(NC(=O)C(C)(C)C)cc3)C(=O)OCc4ccccc4",786.0
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"CHEMBL3891171",469.4,2.66,"NC(=O)c1cn(nc1Nc2cncc(F)c2)C3(CC#N)CCN(CC3)C(=O)OCC(F)(F)F",21.0
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"CHEMBL3891913",463.43,4.06,"FC(F)(F)CNC[C@@H]1CC[C@H](CC1)N2CN(CC(F)(F)F)C(=O)c3cnc4[nH]ccc4c23",35.0
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"CHEMBL3892296",313.36,2.44,"CC(=O)OC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",7.7
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"CHEMBL3892350",414.9,2.48,"Cc1cc(Nc2ncc(Cl)c(NC3CC4CN(CC4C3)C(=O)CC#N)n2)nn1C",30.0
"CHEMBL3892444",409.46,3.47,"CN(C[C@@H]1CC[C@H](CC1)N2CN(C)C(=O)c3cnc4[nH]ccc4c23)CC(F)(F)F",3.1
"CHEMBL3892599",528.59,4.39,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3(CC#N)CCC(CC3)Nc4ccccc4",1.0
"CHEMBL3892634",309.37,2.64,"O=C1N(CC#N)CN(C2CCCCC2)c3c1cnc4[nH]ccc34",24.0
"CHEMBL3892671",423.45,2.76,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(Cc4ccon4)CC3",34.0
"CHEMBL3892706",494.63,2.48,"O=S(=O)(C1CCCC1)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3892955",419.46,3.17,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4ccncc4",78.0
"CHEMBL3892991",473.52,2.8,"CN(C[C@@H]1CC[C@H](CC1)N2CN(CC(F)(F)F)C(=O)c3cnc4[nH]ccc4c23)S(=O)(=O)C",29.0
"CHEMBL3893183",459.51,3.16,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)OCc4ccncc4",58.0
"CHEMBL3893247",473.52,2.84,"CCN1CN([C@@H]2CC[C@@H](CNS(=O)(=O)CC(F)(F)F)CC2)c3c(cnc4[nH]ccc34)C1=O",6.4
"CHEMBL3893327",333.4,2.33,"CCN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C#N",0.055
"CHEMBL3893456",377.4,1.36,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@H]3CCS(=O)(=O)C[C@@H]3C#N",60.0
"CHEMBL3893735",467.94,4.58,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)Nc4cccc(Cl)c4",418.0
"CHEMBL3893763",422.49,2.14,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)C4CCCO4",107.0
"CHEMBL3894161",340.42,1.84,"C(N1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5csnn5",3.7
"CHEMBL3894307",463.45,2.24,"COc1cc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OCC(F)F)ccn1",348.0
"CHEMBL3894383",460.49,3.45,"CC(C)(C)OC(=O)N1CC[C@@](CC#N)([C@@H](F)C1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",54.0
"CHEMBL3894474",323.4,2.38,"N#CCCNC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",26.0
"CHEMBL3894516",366.35,2.56,"FC(F)(F)CNC(=O)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",26.0
"CHEMBL3894591",400.41,2.41,"CCOC(=O)N1CC[C@@H](C#N)[C@@H](C1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",62.0
"CHEMBL3894605",414.49,2.65,"COCCNC1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",814.0
"CHEMBL3894803",408.51,2.75,"Cc1cnc(Nc2cnn(C)c2)nc1NC3CCC4(CC3)CCN(C4)C(=O)CC#N",129.0
"CHEMBL3895028",464.45,4.93,"FC(F)(F)c1cnc(Nc2ccc(cc2)N3CCNCC3)nc1c4oc5ccc(cc5c4)C#N",136.7
"CHEMBL3895291",611.69,5.41,"Fc1cc(ccc1c2cccc3cccnc23)C(=O)N4CCC(CC4)N5CC(CC#N)(C5)n6cc(cn6)c7ncnc8[nH]ccc78",10.0
"CHEMBL3895546",342.42,2.92,"F[C@H]1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",41.0
"CHEMBL3895654",443.49,3.65,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4ccc(cc4)C#N",3.0
"CHEMBL3895755",330.32,1.36,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)[C@H]3CCOC[C@@H]3C#N",14.0
"CHEMBL3895925",381.44,2.11,"CC1(COC1)c2ccc(Nc3nn(cc3C(=O)N)[C@@H]4COCC[C@H]4C#N)cc2",21.0
"CHEMBL3896068",517.47,2.91,"NC(=O)c1cn(nc1Nc2ccc(nc2)c3cn[nH]c3)C4(CC#N)CCN(CC4)C(=O)OCC(F)(F)F",0.6
"CHEMBL3896215",369.41,1.87,"O=C(Nc1nncs1)N2CCCC(C2)c3nnn4cnc5[nH]ccc5c34",32.0
"CHEMBL3896322",502.6,3.12,"COc1cscc1C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3896338",450.5,2.63,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(nc3)C#N)n2",6.0
"CHEMBL3896424",455.52,2.25,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(CO)c3)n2",101.0
"CHEMBL3896471",487.46,4.19,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4cncc(c4)C(F)(F)F",54.0
"CHEMBL3896481",319.37,1.94,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C#N",0.055
"CHEMBL3896566",417.34,3.81,"Brc1csc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)c1",10.0
"CHEMBL3896725",390.49,3.2,"O[C@@H](CNC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)c5ccccc5",49.0
"CHEMBL3896777",388.5,1.61,"O=S1(=O)CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)CC1",26.0
"CHEMBL3896798",351.41,2.59,"Cc1onc(C)c1CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34",180.0
"CHEMBL3896885",466.49,3.92,"COc1cc(ccc1F)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",74.0
"CHEMBL3897131",414.39,3.64,"FC(F)(F)c1ccc(cc1)C(=O)N2CCC(CC2)c3nnn4cnc5[nH]ccc5c34",820.0
"CHEMBL3897300",374.49,3.85,"C(CN[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)Cc5ccccc5",290.0
"CHEMBL3897417",405.46,2.63,"COc1cc2ncnc(N(C)[C@@H]3CCN(C3)c4ncnc5[nH]ccc45)c2cc1OC",0.055
"CHEMBL3897648",284.37,2.19,"CN(C)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",210.0
"CHEMBL3897680",426.48,2.16,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccnn3)n2",179.0
"CHEMBL3897798",401.4,3.4,"FC(F)(F)c1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cn1",18.0
"CHEMBL3897977",481.96,4.25,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4ccccc4Cl",457.0
"CHEMBL3898103",526.65,3.02,"CN1CCN(CC1)c2ccc(cc2)C(=O)N3CCC(CC#N)(CC3)n4cc(C(=O)N)c(Nc5ccccc5)n4",830.0
"CHEMBL3898144",465.44,1.51,"CC(O)(C(F)F)C(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",38.0
"CHEMBL3898201",439.52,3.07,"Cc1cc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OC(C)(C)C)ccn1",133.0
"CHEMBL3898786",308.35,1.83,"O=C(CC#N)N1CCCC(C1)c2ncn3cnc4[nH]ccc4c23",26.0
"CHEMBL3898832",396.47,2.98,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC4CC4)CC3",917.0
"CHEMBL3898972",431.56,2.4,"CN(C[C@@H]1CC[C@H](CC1)N2CN(C3CC3)C(=O)c4cnc5[nH]ccc5c24)S(=O)(=O)C",6.7
"CHEMBL3899110",453.4,2.44,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(CC3)C(=O)CC(F)(F)F",10.0
"CHEMBL3899281",409.37,2.42,"NC(=O)c1cn(nc1Nc2ccc(cc2)[C@@H](O)C(F)(F)F)[C@@H]3COCC[C@H]3C#N",21.0
"CHEMBL3899570",418.4,4.14,"Fc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1C(F)(F)F",24.0
"CHEMBL3899634",375.41,3.0,"Fc1cc(ccc1CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)C#N",6.4
"CHEMBL3899672",318.38,2.54,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4)C#N",0.055
"CHEMBL3899737",473.48,3.1,"NC(=O)c1cn(nc1Nc2ccnc(c2)C3CC3)C4(CC#N)CCN(CC4)C(=O)OCC(F)F",201.0
"CHEMBL3900020",466.42,2.02,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(CC[C@H]3C#N)C(=O)OCC(F)(F)CO",14.0
"CHEMBL3900105",280.34,2.79,"N#CC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",2.5
"CHEMBL3900224",309.3,3.44,"FC(F)(F)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",26.0
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"CHEMBL3904453",310.41,2.63,"C(N[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)C5CC5",190.0
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"CHEMBL3904877",551.55,4.81,"Fc1ccc(cc1C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4ccc(c4)c5ncnc6[nH]ccc56)C(F)(F)F",10.0
"CHEMBL3904952",454.51,2.65,"COc1ncc(F)cc1[C@H]2CCCN2c3ccn4ncc(C(=O)NC5CCC(O)CC5)c4n3",76.7
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"CHEMBL3905904",555.64,4.16,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccc(Cn4nnc5ccccc45)c3)n2",18.0
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"CHEMBL3906422",339.4,1.86,"CCOc1cnc(cn1)N(C)[C@@H]2CCN(C2)c3ncnc4[nH]ccc34",0.55
"CHEMBL3906584",548.66,4.19,"CC(C)S(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CCC(CC3)N4CCC(F)(F)CC4)cc1",775.0
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"CHEMBL3906718",426.5,2.68,"COC1CC(CN2CC[C@@H](C#N)[C@@H](C2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)C1",191.0
"CHEMBL3906783",402.48,1.39,"CS(=O)(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccc3)n2",3.0
"CHEMBL3906872",376.42,3.12,"O=C(OCc1ccccc1)N2CCCC(C2)c3nnn4cnc5[nH]ccc5c34",110.0
"CHEMBL3906967",271.32,1.87,"OC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",16.5
"CHEMBL3906986",422.92,3.89,"Clc1ccc(CCNC(=O)[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",29.0
"CHEMBL3907076",354.46,2.34,"OC[C@@H]1CCCN1C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",110.0
"CHEMBL3907106",391.47,3.22,"CCN1CN([C@@H]2CC[C@@H](CNCC(F)F)CC2)c3c(cnc4[nH]ccc34)C1=O",27.0
"CHEMBL3907348",554.55,4.89,"Cc1c(cccc1c2c(F)cc(C(=O)N)c3[nH]c4cc(ccc4c23)C(C)(C)O)N5C(=O)Nc6c(F)cccc6C5=O",1220.0
"CHEMBL3907503",253.31,2.82,"C=C1CCC(CC1)c2nnn3cnc4[nH]ccc4c23",27.0
"CHEMBL3907611",463.46,2.44,"CC(CF)(CF)C(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",48.0
"CHEMBL3907665",498.57,3.5,"Cc1ccc(cc1F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3907726",585.65,4.73,"Fc1cc(ccc1c2ccccc2C#N)C(=O)N3CCC(CC3)N4CC(CC#N)(C4)n5cc(cn5)c6ncnc7[nH]ccc67",10.0
"CHEMBL3907774",359.46,2.46,"O=S(=O)(C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)C5CC5",28.0
"CHEMBL3907944",364.43,3.91,"CN(C1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5ccc(F)cc5",24.0
"CHEMBL3908048",440.48,3.19,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(CC[C@H]3C#N)C(=O)OCCC4CC4",76.0
"CHEMBL3908086",422.54,3.14,"Cc1cnc(Nc2cnn(C)c2)nc1NC3CCC4(CC3)CCN(CC4)C(=O)CC#N",86.0
"CHEMBL3908325",467.55,2.58,"CC(=O)N1CCN(CC1)C2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",225.0
"CHEMBL3908597",455.52,2.77,"COc1cc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OC(C)(C)C)ccn1",146.0
"CHEMBL3908624",410.5,2.39,"CS(=O)(=O)c1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",42.0
"CHEMBL3908733",471.54,4.25,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(Cc4ccc5cc[nH]c5c4)CC3",46.0
"CHEMBL3908774",443.48,2.9,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cncc(F)c3)n2",16.0
"CHEMBL3908935",481.45,3.08,"CC(C)(C(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2)C(F)(F)F",28.0
"CHEMBL3909024",417.47,3.32,"O=C1COc2cc(NC[C@@H]3CC[C@H](CC3)c4nnn5cnc6[nH]ccc6c45)ccc2N1",21.0
"CHEMBL3909103",434.54,3.54,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)C4CCCCC4",44.0
"CHEMBL3909146",390.37,3.6,"FC(F)(F)c1oc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",5.6
"CHEMBL3909340",468.48,4.05,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(Cc4c(F)ccc(F)c4F)CC3",11.0
"CHEMBL3909449",471.54,4.25,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(Cc4cccc5[nH]ccc45)CC3",280.0
"CHEMBL3909552",402.45,2.98,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)NCCF",133.0
"CHEMBL3909605",357.39,1.77,"NC1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",161.0
"CHEMBL3909793",333.4,2.38,"C(N1CCCC(C1)c2nnn3cnc4[nH]ccc4c23)c5cccnc5",620.0
"CHEMBL3909814",364.43,4.13,"Fc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",45.0
"CHEMBL3910166",296.38,1.91,"N#CCN(C1CCC1)[C@@H]2CCN(C2)c3ncnc4[nH]ccc34",0.55
"CHEMBL3910324",472.53,3.47,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4ccc(cc4)C#N",851.0
"CHEMBL3910522",464.55,2.82,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)S(=O)(=O)c4ccccc4",1.0
"CHEMBL3910680",432.43,5.15,"Fc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1C(F)(F)F",200.0
"CHEMBL391096",482.55,3.35,"C[C@H](Nc1nc(nc2c1cc(C(=O)N3CCOCC3)n2C)n4cnc5ccncc45)c6ccccc6",21.0
"CHEMBL3911096",388.34,3.42,"FC(F)(F)C(F)(F)CN[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",13.0
"CHEMBL3911136",482.44,3.66,"CC(OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2)C(F)(F)F",28.0
"CHEMBL3911186",255.28,1.83,"O=C1CCC(CC1)c2nnn3cnc4[nH]ccc4c23",300.0
"CHEMBL3911320",340.81,3.78,"Nc1n[nH]c2ccc(cc12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4",286.0
"CHEMBL3911346",464.93,4.72,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4F)C(=O)Nc5cccc(Cl)c5",0.055
"CHEMBL3911418",450.49,4.22,"Cc1cc(ccc1F)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",287.0
"CHEMBL3911515",536.61,3.04,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3(CC#N)CCC(CC3)NC4CCOCC4",5.0
"CHEMBL3911564",370.43,2.64,"CNC1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",264.0
"CHEMBL3911822",463.5,0.54,"CS(=O)(=O)CC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",22.0
"CHEMBL3911874",249.28,2.58,"Cc1ccccc1c2nnn3cnc4[nH]ccc4c23",130.0
"CHEMBL3911946",445.5,3.48,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C(=O)N(C)c5ccc(F)cc5",0.55
"CHEMBL3912216",464.57,4.78,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(Cc4cccc5ccccc45)CC3",1298.0
"CHEMBL3912265",425.49,2.91,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(Cc4cncs4)CC[C@H]3C#N",6.0
"CHEMBL3912426",589.0,5.25,"CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3Cl)c4c(F)cc(C(=O)N)c5[nH]c6cc(ccc6c45)C(C)(C)O",1390.0
"CHEMBL3912503",337.39,1.91,"O=C(C[C@@H]1CC[C@@H](CC1)c2nnn3cnc4[nH]ccc4c23)NCC#N",60.0
"CHEMBL3912553",373.87,3.1,"Clc1ncc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)s1",22.0
"CHEMBL3912678",510.6,2.6,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(nc3)N4CCOCC4)n2",3.0
"CHEMBL3913143",378.48,2.62,"O=C1N(CC#N)CN([C@@H]2CC[C@@H](CNC3CC3)CC2)c4c1cnc5[nH]ccc45",150.0
"CHEMBL3913228",360.47,3.42,"C(CN1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)Cc5ccccc5",1000.0
"CHEMBL3913565",431.5,3.72,"Cc1oc(CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C(=O)CC#N)cc1",40.0
"CHEMBL3913608",354.36,2.82,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4c(F)cc(cc4F)C#N",0.55
"CHEMBL3913693",385.48,4.06,"N#CCc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",32.0
"CHEMBL3913962",597.05,5.72,"Cc1c(cccc1c2c(Cl)cc(C(=O)N)c3[nH]c4cc(ccc4c23)C(C)(C)O)N5C(=O)C=CN(C5=O)c6ccc(F)cc6",1120.0
"CHEMBL3914049",485.85,3.18,"NC(=O)c1cn(nc1Nc2cncc(Cl)c2)C3(CC#N)CCN(CC3)C(=O)OCC(F)(F)F",15.0
"CHEMBL3914149",451.48,3.3,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4cccc(F)c4)CC3",3.0
"CHEMBL3914438",474.54,3.28,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4F)C(=O)NC[C@H](O)c5ccccc5",0.055
"CHEMBL3914503",356.38,4.49,"COc1cc(O)ccc1c2ccc3c(n[nH]c3c2)c4nc5ccccc5[nH]4",5.4
"CHEMBL3914600",502.6,2.77,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C)n2",1.0
"CHEMBL3914684",433.49,3.48,"Cc1ncccc1N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",209.0
"CHEMBL3914739",361.41,1.65,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4cncc(n4)n5ccnc5",0.055
"CHEMBL3914858",330.32,1.36,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)[C@@H]3COCC[C@H]3C#N",111.0
"CHEMBL3914972",457.54,2.53,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C(=O)N[C@@H](CO)c5ccccc5",0.055
"CHEMBL3915170",465.51,3.61,"Cc1cnc(F)c(CN2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)c1",22.0
"CHEMBL3915499",457.54,1.91,"CS(=O)(=O)N1CCC(CC1)N2CC(CC#N)(C2)n3cc(cn3)c4c(F)cnc5[nH]ccc45",10.0
"CHEMBL3915696",453.57,3.98,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCC4CCCCC4",153.0
"CHEMBL3915857",336.37,2.68,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4F)C#N",0.055
"CHEMBL3916138",311.35,1.83,"NC(=O)c1cn(nc1Nc2ccccc2)[C@@H]3COCC[C@H]3C#N",3.0
"CHEMBL3916308",465.52,3.67,"FC(F)(F)CNC[C@@H]1CC[C@H](CC1)N2CN(CC3CCCO3)C(=O)c4cnc5[nH]ccc5c24",5.8
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"CHEMBL3919101",294.36,3.47,"CCCCC(CC#N)n1cc(cn1)c2ncnc3[nH]ccc23",0.7833333333333333
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"CHEMBL3920570",481.96,4.25,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4ccc(Cl)cc4",221.0
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"CHEMBL3921362",492.59,4.16,"N#CCC1(CN(C1)C2CCN(Cc3oc4ccccc4c3)CC2)n5cc(cn5)c6ncnc7[nH]ccc67",10.0
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"CHEMBL3922069",600.58,3.83,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)C3(CC#N)CCN(CC3)C(=O)Nc4ccc(cc4)C#N",0.5
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"CHEMBL3922412",481.56,1.9,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)OCCN4CCOCC4",336.0
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"CHEMBL3922799",425.49,2.76,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccnc3)n2",4.0
"CHEMBL3923030",395.39,1.9,"FC(F)(F)CNC(=O)CN[C@@H]1CC[C@@H](CC1)c2nnn3cnc4[nH]ccc4c23",560.0
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"CHEMBL3924664",519.61,4.64,"Cc1onc(C)c1c2ccc(Nc3nn(cc3C(=O)N)C4(CC#N)CCN(CC4)C(=O)OC(C)(C)C)cc2",38.0
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"CHEMBL3925815",364.37,1.85,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ncc(cc4[N+](=O)[O-])C#N",0.55
"CHEMBL3925854",384.85,3.78,"Fc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)c(Cl)c1",20.0
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"CHEMBL3926301",504.6,3.77,"Cn1ccc(n1)c2ccc(Nc3nn(cc3C(=O)N)C4(CC#N)CCN(CC4)C(=O)OC(C)(C)C)cc2",138.0
"CHEMBL3926489",472.55,3.21,"COc1ccc(CC(=O)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccccc4)n3)cc1",84.0
"CHEMBL3926516",420.49,3.53,"Fc1ccc(cc1)C2(COC2)NC[C@@H]3CC[C@H](CC3)c4nnn5cnc6[nH]ccc6c45",7.1
"CHEMBL3926766",253.31,2.51,"C1CC2CC1CC2c3nnn4cnc5[nH]ccc5c34",13.0
"CHEMBL3926894",445.45,3.07,"OC(CN[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)(c5cccnc5)C(F)(F)F",31.0
"CHEMBL3927070",426.48,2.16,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccncn3)n2",139.0
"CHEMBL3927252",287.39,2.81,"SC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",2.2
"CHEMBL3927483",450.49,4.67,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)Nc4cccc(F)c4",18.0
"CHEMBL3927605",465.49,3.08,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(CC[C@H]3C#N)C(=O)OCC4(CC#N)CC4",15.0
"CHEMBL3927679",516.01,4.1,"Clc1ccc(NC(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)cc1",10.0
"CHEMBL3927787",449.49,2.87,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccc(O)cc4)CC3",6.0
"CHEMBL3927869",415.43,1.14,"COCC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",96.0
"CHEMBL3927961",310.41,2.63,"C(NC1CC1)[C@@H]2CC[C@@H](CC2)c3nnn4cnc5[nH]ccc5c34",560.0
"CHEMBL3928091",353.43,1.31,"O=C1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)CCN1",48.0
"CHEMBL3928267",330.32,1.36,"NC(=O)c1cn(nc1Nc2cncc(F)c2)[C@@H]3COCC[C@H]3C#N",7.0
"CHEMBL3928653",446.53,4.21,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@]3(CC#N)CC[C@H](CC3)NCc4ccccc4",2.0
"CHEMBL3928955",382.42,0.95,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)CO",248.0
"CHEMBL3928990",532.01,3.11,"COc1cc(cc(Cl)n1)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3929066",465.62,2.41,"CCOCCO[C@@H]1CCN(C1)S(=O)(=O)CC2CCC(CC2)N(C)c3ncnc4[nH]ccc34",16.8
"CHEMBL3929124",291.31,3.14,"FC(F)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",20.0
"CHEMBL3929488",454.0,3.0,"Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(CC4)S(=O)(=O)C)n2)cn1",5.0
"CHEMBL3929554",454.51,2.41,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)S(=O)(=O)c4occc4",2.0
"CHEMBL3929865",326.36,4.48,"Oc1cccc(c1)c2ccc3c(n[nH]c3c2)c4nc5ccccc5[nH]4",100.8
"CHEMBL3929901",285.4,2.41,"CN(C1CCCC1)[C@@H]2CCN(C2)c3ncnc4[nH]ccc34",0.55
"CHEMBL3930094",438.47,2.46,"Cc1onc(CN2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccnc(F)c4)n3)c1",157.0
"CHEMBL3930265",460.49,3.64,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)c(F)c3)n2",24.0
"CHEMBL3930305",429.51,0.75,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)S(=O)(=O)NC5COC5",0.055
"CHEMBL3930389",319.37,2.93,"N#CC(C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)C#N",8.8
"CHEMBL3930514",429.48,2.67,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)c4ccccn4",372.0
"CHEMBL3930602",510.52,4.22,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)Cc4ccc(cc4)C(F)(F)F",363.0
"CHEMBL3930750",371.81,2.73,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4nc(Cl)c(cc4F)C#N",0.055
"CHEMBL3930874",434.48,2.87,"Cc1ncncc1N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",181.0
"CHEMBL3930951",338.37,1.77,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C(=O)O",0.55
"CHEMBL3931001",350.4,3.88,"Fc1ccc(N[C@@H]2CC[C@@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",220.0
"CHEMBL3931093",418.32,3.2,"Brc1ncc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)s1",2.3
"CHEMBL3931158",440.48,3.12,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)C(=O)OCC4CC4",37.0
"CHEMBL3931224",518.59,5.17,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccc(c3)c4ccc(F)cc4)n2",1104.0
"CHEMBL3931250",509.49,2.75,"CC(C)(O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OCC(F)(F)F)cn1",0.7
"CHEMBL3931368",270.34,1.85,"CN[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",110.0
"CHEMBL3931541",426.5,2.75,"COC1CN(C1)C2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",35.0
"CHEMBL3931713",360.41,3.22,"FC1(F)CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",33.0
"CHEMBL3931773",433.49,3.92,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)Nc4ccccn4",73.0
"CHEMBL3931866",442.95,3.12,"CN(C1CCC2(CCCN(C2)C(=O)CC#N)C1)c3nc(Nc4cnn(C)c4)ncc3Cl",7.0
"CHEMBL3932038",363.37,0.97,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CS(=O)(=O)C[C@@H]3C#N",24.0
"CHEMBL3932070",378.48,2.62,"CN1CN([C@@H]2CC[C@@H](CNC3(CC3)C#N)CC2)c4c(cnc5[nH]ccc45)C1=O",18.0
"CHEMBL3932349",330.4,2.47,"N#Cc1ccc2N(CCc2c1)[C@@H]3CCN(C3)c4ncnc5[nH]ccc45",0.055
"CHEMBL3932380",538.64,4.05,"O=C(Nc1nc2ccccc2s1)N3CCC(CC3)N4CC(CC#N)(C4)n5cc(cn5)c6ncnc7[nH]ccc67",10.0
"CHEMBL3932521",472.52,3.13,"COCC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",57.0
"CHEMBL3932767",466.95,5.18,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)Nc4cccc(Cl)c4",60.0
"CHEMBL3932974",549.56,4.46,"FC(F)(F)c1cccc(NC(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)c1",10.0
"CHEMBL3933138",403.46,1.55,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CCOCC3)cc1",183.0
"CHEMBL3933201",507.02,3.77,"Clc1ccsc1C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3933330",437.45,3.31,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4cccc(F)n4",4.0
"CHEMBL3933409",410.41,1.4,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(CC3)C(=O)CC#N",9.0
"CHEMBL3933473",469.47,4.2,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)Nc4ccc(F)c(F)c4",43.0
"CHEMBL3933593",666.78,6.38,"ONC(=O)CCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5)cc1",6.9
"CHEMBL3933671",367.5,2.52,"CCN(C)C1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",480.0
"CHEMBL3933722",449.49,3.18,"COc1ccc(cn1)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",9.0
"CHEMBL3933776",403.48,3.36,"FC(F)CNC[C@@H]1CC[C@H](CC1)N2CN(C3CC3)C(=O)c4cnc5[nH]ccc5c24",19.0
"CHEMBL3934061",442.31,3.21,"FC(F)(Br)CNC[C@@H]1CC[C@H](CC1)N2CNC(=O)c3cnc4[nH]ccc4c23",2.1
"CHEMBL3934182",403.44,4.88,"CCOC(=O)COc1ccc(Nc2ncc(C)c(n2)c3oc4ccccc4c3)cc1",324.5
"CHEMBL3934192",396.54,3.51,"OCCN(C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)C5CCCCC5",54.0
"CHEMBL3934229",391.43,1.68,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCS(=O)(=O)CC3",813.0
"CHEMBL3934393",526.6,3.07,"COc1cc(OC)cc(c1)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3934440",382.42,4.27,"Fc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1F",56.0
"CHEMBL3934612",456.98,3.51,"CN(C1CCC2(CC1)CCN(CC2)C(=O)CC#N)c3nc(Nc4cnn(C)c4)ncc3Cl",39.0
"CHEMBL3934663",426.48,2.16,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cnccn3)n2",210.0
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"CHEMBL3935010",544.58,4.09,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3(CC#N)CCC(CC3)Nc4ccccc4O",6.0
"CHEMBL3935174",366.86,4.4,"Clc1ccc(NC2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",250.0
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"CHEMBL3935408",292.35,3.1,"CC(=C1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)C#N",55.0
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"CHEMBL3935714",272.38,3.92,"S=C1NC(=C2N1C=Nc3[nH]ccc23)C4CCCCC4",30.0
"CHEMBL3935881",470.51,2.89,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)C(=O)OC4CCCOC4",120.0
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"CHEMBL3936358",316.38,2.94,"CN1CN([C@@H]2CC[C@@H](CF)CC2)c3c(cnc4[nH]ccc34)C1=O",8.1
"CHEMBL3936616",400.41,4.0,"FC(F)(F)c1cccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)c1",28.0
"CHEMBL3936693",409.46,3.51,"CCN1CN([C@@H]2CC[C@@H](CNCC(F)(F)F)CC2)c3c(cnc4[nH]ccc34)C1=O",23.0
"CHEMBL3936802",452.47,2.7,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4cccc(F)n4)CC3",83.0
"CHEMBL3936877",402.29,3.69,"Clc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)c(Cl)n1",23.0
"CHEMBL3937127",465.51,3.74,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4ccc(F)cc4",543.5
"CHEMBL3937326",400.41,4.41,"Fc1cc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc(F)c1F",180.0
"CHEMBL3937439",337.36,2.08,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ncc(cc4F)C#N",0.55
"CHEMBL3937822",325.37,2.75,"CCOC(=O)C=C1CCC(CC1)c2nnn3cnc4[nH]ccc4c23",170.0
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"CHEMBL3938051",506.6,1.33,"Cn1cnc(c1)S(=O)(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3938195",464.47,3.95,"NC(=O)c1cn(nc1Nc2ccc(cc2)C(F)(F)F)C3(CC#N)CCC(CC3)N4CC(F)C4",3.0
"CHEMBL3938277",346.44,3.55,"CC(N1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5ccccc5",62.0
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"CHEMBL3938472",426.48,2.21,"COCCOC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccc3)n2",71.0
"CHEMBL3938593",327.39,2.83,"CCOC(=O)CC1CCC(CC1)c2nnn3cnc4[nH]ccc4c23",44.0
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"CHEMBL3938918",482.59,3.59,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(cc3)C(C)(C)O)n2",3.0
"CHEMBL3938961",467.53,3.75,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)c4cc5ccccc5[nH]4",176.0
"CHEMBL3939232",340.43,1.99,"OCC1(CC1)NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",54.0
"CHEMBL3939325",335.42,2.33,"N#CC1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",50.0
"CHEMBL3939379",387.47,1.44,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(NS(=O)(=O)C)cn4",0.55
"CHEMBL3939533",549.64,-0.13,"CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccc(cc3)C(=O)N4CCS(=O)(=O)CC4)n2",38.0
"CHEMBL3939630",442.96,3.48,"Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(CC4)C(=O)CC#N)n2)cn1",6.0
"CHEMBL3939728",458.45,1.95,"CCOC(=O)COC(=O)N1CC[C@@H](C#N)[C@@H](C1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",187.0
"CHEMBL3939808",451.48,3.3,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(Cc4cc(F)ccn4)CC3",16.0
"CHEMBL3940099",347.43,2.72,"CCCN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C#N",0.055
"CHEMBL3940215",462.94,3.92,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)c4ccccc4Cl",115.0
"CHEMBL3940316",371.45,2.9,"N#Cc1ccc(CCN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",330.0
"CHEMBL3940421",478.5,4.29,"FC(F)(F)S(=O)(=O)c1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",260.0
"CHEMBL3940537",469.57,2.94,"Cc1cnc(Nc2ccc(cc2)N3CCOCC3)nc1c4oc5CCN(Cc5c4)S(=O)(=O)C",213.15
"CHEMBL3940644",406.46,4.15,"FC(F)(F)C1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)CC1",81.0
"CHEMBL3940782",394.91,4.12,"Clc1ccc(CCN[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",37.0
"CHEMBL3941105",435.47,1.95,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4cccnn4)CC3",145.0
"CHEMBL3941235",478.56,4.42,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)c4cccc5ccccc45",350.0
"CHEMBL3941334",486.61,3.42,"Cc1cc(cs1)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3941598",296.38,2.38,"C1CC1N[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",80.0
"CHEMBL3941680",405.89,4.52,"Clc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1C#N",220.0
"CHEMBL394174",490.55,2.56,"C[C@H](Nc1nc(nc2c1cc(C(=O)NS(=O)(=O)C)n2C)n3cnc4ccncc34)c5ccccc5",55.0
"CHEMBL3941925",436.95,4.05,"Clc1ccc(cc1)C2(COC2)NC[C@@H]3CC[C@H](CC3)c4nnn5cnc6[nH]ccc6c45",12.0
"CHEMBL3942120",328.42,1.8,"CN(CCO)C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",100.0
"CHEMBL3942304",496.23,4.57,"Brc1cc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)sc1Br",71.0
"CHEMBL3942424",364.43,3.56,"Fc1ccc(CN[C@@H]2CC[C@@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",550.0
"CHEMBL3942553",440.48,3.26,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)C(=O)OC4CCC4",33.0
"CHEMBL3942622",472.53,3.65,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccc5[nH]ccc5c4)CC3",31.0
"CHEMBL3942728",380.46,1.3,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4cnc(cn4)N5CCOCC5",0.055
"CHEMBL3942741",273.32,2.85,"FC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",14.0
"CHEMBL3942783",434.47,3.36,"CN(CC#N)C[C@@H]1CC[C@H](CC1)N2CN(CC(F)(F)F)C(=O)c3cnc4[nH]ccc4c23",74.0
"CHEMBL3942917",555.61,2.98,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(C(=O)N4CCOCC4)c(F)c3)n2",0.7
"CHEMBL3943338",438.55,4.15,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC4CCCCC4)CC3",211.0
"CHEMBL3943509",366.47,2.43,"CN(CC#N)C[C@@H]1CC[C@H](CC1)N2CN(C)C(=O)c3cnc4[nH]ccc4c23",21.0
"CHEMBL3943557",257.3,1.62,"O[C@@H]1CC[C@@H](CC1)c2nnn3cnc4[nH]ccc4c23",48.0
"CHEMBL3943618",396.48,1.47,"CS(=O)(=O)c1ccc(nc1)N(CC#C)[C@@H]2CCN(C2)c3ncnc4[nH]ccc34",0.55
"CHEMBL3943693",396.84,0.56,"Cn1cc(Nc2ncc(Cl)c(NC3COC4C(COC34)OCCO)n2)cn1",68.0
"CHEMBL3943852",516.61,4.2,"O=C(N1CCC(CC1)N2CC(CC#N)(C2)n3cc(cn3)c4ncnc5[nH]ccc45)c6cccc7ccccc67",10.0
"CHEMBL3943922",435.92,3.2,"Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(CC4C3)c5ccc(cn5)C#N)n2)cn1",3.0
"CHEMBL3943994",438.56,3.07,"CS(=O)(=O)c1ccc(CNC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",89.0
"CHEMBL3944101",571.01,5.18,"Cc1c(cccc1c2c(Cl)cc(C(=O)N)c3[nH]c4cc(ccc4c23)C(C)(C)O)N5C(=O)C=C6N(C=CC=C6F)C5=O",540.0
"CHEMBL3944237",435.49,3.9,"FC(F)(F)CNC[C@@H]1CC[C@H](CC1)N2CN(CC3CC3)C(=O)c4cnc5[nH]ccc5c24",27.0
"CHEMBL3944488",452.47,2.7,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4cccnc4F)CC3",6.0
"CHEMBL3944536",430.51,3.34,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(Cc4cccc(O)c4)CC3",6.0
"CHEMBL3944822",467.53,3.01,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cn4",0.055
"CHEMBL3944831",332.41,2.99,"C(N1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5ccccc5",36.0
"CHEMBL3944875",429.89,0.1,"Cn1cc(Nc2ncc(Cl)c(NC3COC4C(COC34)NS(=O)(=O)C)n2)cn1",51.0
"CHEMBL3944980",388.42,2.54,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CCF)CC3",59.0
"CHEMBL3945293",532.64,5.72,"ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)c4cccc(COCC=CCOCc1c2)c4",5.0
"CHEMBL3945399",294.36,3.04,"CC(C#N)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",6.7
"CHEMBL3945544",458.52,3.28,"COc1ccc(cc1)C(=O)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccccc4)n3",137.0
"CHEMBL3945622",487.51,3.49,"NC(=O)c1cn(nc1Nc2ccc(nc2)C3CCC3)C4(CC#N)CCN(CC4)C(=O)OCC(F)F",3.0
"CHEMBL3945721",396.45,1.6,"COCC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccc3)n2",93.0
"CHEMBL3945787",256.31,1.59,"N[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",150.0
"CHEMBL3945825",531.5,2.92,"Cn1cc(cn1)c2cncc(Nc3nn(cc3C(=O)N)C4(CC#N)CCN(CC4)C(=O)OCC(F)(F)F)c2",71.0
"CHEMBL3945908",379.4,1.99,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4F)c5nnn[nH]5",0.055
"CHEMBL3945985",467.43,2.69,"CC(C(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2)C(F)(F)F",13.0
"CHEMBL3946078",459.51,3.28,"CCOc1ccc(NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3)cc1",69.0
"CHEMBL3946128",451.41,2.37,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(CC3)C(=O)OCC(F)F",5.0
"CHEMBL3946178",468.48,4.81,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)Nc4ccc(F)c(F)c4",30.0
"CHEMBL3946652",428.54,3.94,"Cc1ccc(CN2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccccc4)n3)cc1",135.0
"CHEMBL3946824",405.89,4.52,"Clc1cc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)ccc1C#N",90.0
"CHEMBL3947242",459.49,2.45,"CN1CN([C@@H]2CC[C@@H](CNS(=O)(=O)CC(F)(F)F)CC2)c3c(cnc4[nH]ccc34)C1=O",1.8
"CHEMBL3947292",405.41,2.3,"C[C@@](O)(C(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@@H]3COCC[C@H]3C#N)cc1",12.0
"CHEMBL3947490",473.52,3.04,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4nc5ccccc5[nH]4)CC3",641.0
"CHEMBL3947540",534.51,3.43,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)F)C3(CC#N)CCC(CC3)NCC(F)(F)F",233.1
"CHEMBL3947711",430.43,3.54,"OC(CN1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5ccc(cc5)C(F)(F)F",47.0
"CHEMBL3947749",387.45,2.89,"N#CCOc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",190.0
"CHEMBL3947883",382.42,2.2,"COC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccc3)n2",235.0
"CHEMBL3947974",437.45,2.99,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(Cc4cccnc4F)CC[C@H]3C#N",12.0
"CHEMBL3948069",444.47,3.04,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4cncc(c4)C#N",20.0
"CHEMBL3948300",558.54,2.51,"COCCOC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(cc3)S(=O)(=O)C(F)(F)F)n2",6.0
"CHEMBL3948386",442.5,3.5,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",21.0
"CHEMBL3948522",423.46,1.89,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccn[nH]4)CC3",39.0
"CHEMBL3948691",364.45,3.57,"Cc1oc(CNC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",39.0
"CHEMBL3948921",284.37,2.1,"CNC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",29.0
"CHEMBL3949040",384.85,3.78,"Fc1cc(Cl)ccc1CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34",4.4
"CHEMBL3949195",385.47,2.31,"CC(C)(C)OC(=O)NCCN1CCC(CC1)c2nnn3cnc4[nH]ccc4c23",940.0
"CHEMBL3949242",382.39,2.39,"OC(CNC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)C(F)(F)F",63.0
"CHEMBL3949257",436.39,4.28,"Fc1cc(cc(F)c1CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)C(F)(F)F",12.0
"CHEMBL3949323",392.48,3.85,"Fc1ccc(CCNC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",27.0
"CHEMBL3949461",324.43,3.02,"C(NC1CCC1)[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",110.0
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"CHEMBL3950086",447.52,3.79,"Cc1cc(cnc1C)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",49.0
"CHEMBL3950137",380.37,2.95,"FC(F)(F)CNC(=O)C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",14.0
"CHEMBL3950247",458.5,3.04,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccccc4C#N)CC3",13.0
"CHEMBL3950301",468.58,2.55,"CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4oc5CCN(Cc5c4)S(=O)(=O)C)cc2",37.9
"CHEMBL3950399",381.48,2.08,"NC(=O)C1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)CC1",91.0
"CHEMBL3950680",446.45,4.83,"Fc1ccc(CNC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1C(F)(F)F",79.0
"CHEMBL3950965",432.5,4.53,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)Nc4ccccc4",2.5
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"CHEMBL3951216",503.4,4.13,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccc(Br)c3)n2",37.0
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"CHEMBL3951373",425.49,2.76,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccn3)n2",466.0
"CHEMBL3951569",494.56,4.18,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OCCc4cccc5ccccc45",1481.0
"CHEMBL3951673",462.49,3.59,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(CC[C@H]3C#N)C(=O)OCc4ccccc4",53.0
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"CHEMBL3952191",339.36,1.98,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)[N+](=O)[O-]",0.55
"CHEMBL3952261",419.41,3.18,"FC(F)(F)CC(=O)N(CC#N)C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",5.6
"CHEMBL3952364",553.62,5.1,"ONC(=O)c1cccc(NCCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5)c1",9.0
"CHEMBL3952595",471.54,4.08,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)NCc4ccc(cc4)C#N",1037.0
"CHEMBL3952669",460.5,4.15,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)N4CCC(F)(F)CC4",9.0
"CHEMBL3952926",485.47,3.77,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)c4ccc(OC(F)F)nc4",21.0
"CHEMBL3953137",451.51,2.38,"CCn1ccnc1CN2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccnc(F)c4)n3",447.0
"CHEMBL3953266",454.51,3.51,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(CC3)C(=O)OCC4CCC4",120.0
"CHEMBL3953347",467.51,3.38,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(C#N)c(F)c3)n2",7.0
"CHEMBL3953383",527.61,2.47,"O=S(=O)(N1CCC(CC1)N2CC(CC#N)(C2)n3cc(cn3)c4ncnc5[nH]ccc45)c6ccccc6C#N",10.0
"CHEMBL3953419",450.49,4.22,"Cc1cccc(N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)c1F",295.0
"CHEMBL3953486",368.39,3.26,"Fc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1F",23.0
"CHEMBL3953617",501.54,3.93,"Fc1cccc(C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4ccc(c4)c5ncnc6[nH]ccc56)c1F",10.0
"CHEMBL3953702",471.92,4.13,"Cn1cc(Nc2ncc(Cl)c(NC3CCC4(CC3)CCN(CC4)C(=O)C(F)(F)F)n2)cn1",5.0
"CHEMBL3953856",393.51,1.35,"CN(C1CCC(CS(=O)(=O)N2CC[C@@H](O)C2)CC1)c3ncnc4[nH]ccc34",18.1
"CHEMBL3954129",471.57,3.34,"CN(C)c1ccc(cc1)C(=O)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccccc4)n3",230.0
"CHEMBL3954311",440.51,2.46,"Cc1cc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OC(C)(C)C)ncn1",126.0
"CHEMBL3954457",412.47,2.29,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(CC4CCOC4)CC[C@H]3C#N",63.0
"CHEMBL3954558",309.4,0.82,"CCS(=O)(=O)N(C)[C@@H]1CCN(C1)c2ncnc3[nH]ccc23",0.055
"CHEMBL3954705",457.47,1.89,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(CC3)C(=O)OC4CCOC4",38.0
"CHEMBL3954817",550.66,6.19,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cccc(c3)c4ccc5ccccc5c4)n2",1481.0
"CHEMBL3954853",450.49,3.91,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(Cc4c(F)cccc4F)CC3",13.0
"CHEMBL3954894",289.77,3.12,"ClC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",1.0
"CHEMBL3955124",349.4,1.86,"O=C([C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)N5CC(C5)C#N",290.0
"CHEMBL3955398",467.94,3.82,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccccc4Cl)CC3",7.0
"CHEMBL3955591",424.51,3.37,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccccc3)n2",27.0
"CHEMBL3955753",521.46,4.72,"Clc1cc(Cl)cc(CN2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)c1",10.0
"CHEMBL3955793",342.4,2.72,"CC(C)(C)OC(=O)N1CCCC(C1)c2nnn3cnc4[nH]ccc4c23",250.0
"CHEMBL3955899",448.51,3.0,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4cccnc4",1053.0
"CHEMBL3956020",481.96,4.25,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4cccc(Cl)c4",723.5
"CHEMBL3956418",364.46,2.43,"C(Cc1c[nH]cn1)NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",38.0
"CHEMBL3956450",362.46,1.77,"CN(C)S(=O)(=O)C[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",8.4
"CHEMBL3956545",458.49,2.48,"CC(C)(CO)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",96.0
"CHEMBL3956550",389.44,4.0,"Fc1ccc(NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1C#N",60.0
"CHEMBL3956611",357.42,3.62,"N#Cc1ccc(NC2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1",42.0
"CHEMBL3956837",561.63,4.25,"Fc1cc(ccc1C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)c7cccnc7",10.0
"CHEMBL3956911",349.44,2.72,"N#C[C@@H]1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",72.0
"CHEMBL3956966",533.0,5.54,"OC1(CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)CC1)c6ccc(Cl)c(c6)C(F)(F)F",97.0
"CHEMBL3957147",409.43,2.44,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CN(Cc4ccon4)CC[C@H]3C#N",13.0
"CHEMBL3957208",518.98,3.84,"Fc1cc(Cl)cc(c1)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3957574",443.48,1.51,"CC(C)[C@H](O)C(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",79.0
"CHEMBL3957645",483.4,4.94,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(Cc4c(Cl)cccc4Cl)CC3",224.0
"CHEMBL3957838",485.53,2.94,"FC(F)(F)CN1CN([C@@H]2CC[C@@H](CN3CCCS3(=O)=O)CC2)c4c(cnc5[nH]ccc45)C1=O",28.0
"CHEMBL3957937",350.4,3.12,"Fc1cccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)c1",30.0
"CHEMBL3958002",552.62,3.13,"CN(C)c1ccc(C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)c(F)c1C#N",10.0
"CHEMBL3958399",432.5,3.77,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCN(Cc4ccccc4)CC3",13.0
"CHEMBL3958601",407.5,4.39,"O=C(OCc1ccccc1)N2CCC(CC2)C3=C4N(C=Nc5[nH]ccc45)C(=S)N3",310.0
"CHEMBL3958656",470.51,2.74,"CC1(COC(=O)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)COC1",240.0
"CHEMBL3958797",333.4,2.38,"C(N1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5cccnc5",40.0
"CHEMBL3958893",510.6,4.06,"COc1ccccc1NC(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4ccc(c4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3959005",446.53,4.21,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)NCc4ccccc4",0.2
"CHEMBL3959154",540.53,3.97,"Cc1c(cccc1c2c(F)cc(C(=O)N)c3[nH]c4cc(CCO)ccc4c23)N5C(=O)C=C6N(C=CC=C6F)C5=O",550.0
"CHEMBL3959358",362.36,3.09,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)C(F)(F)F",0.055
"CHEMBL3959433",405.41,2.3,"C[C@](O)(C(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@@H]3COCC[C@H]3C#N)cc1",9.0
"CHEMBL3959656",463.52,3.17,"COc1cccc(CN2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccnc(F)c4)n3)c1",20.0
"CHEMBL3959770",373.26,2.83,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(Br)cn4",0.55
"CHEMBL3960109",354.41,1.78,"O=C1OCCC1NC[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",44.0
"CHEMBL3960243",458.54,4.48,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3(CC#N)CCC(CC3)N4CCc5ccccc45",137.0
"CHEMBL3960523",342.42,3.47,"FC[C@@H]1CC[C@H](CC1)N2CN(C3CC3)C(=O)c4cnc5[nH]ccc5c24",33.0
"CHEMBL3960707",424.44,2.15,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4ccon4)CC3",47.0
"CHEMBL3960876",468.56,3.42,"CC(O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CCN(CC3)C(=O)OC(C)(C)C)cc1",6.0
"CHEMBL3960910",356.43,3.46,"N#Cc1ccc(CN2CCC(CC2)c3ncn4cnc5[nH]ccc5c34)cc1",19.0
"CHEMBL3961060",448.51,3.0,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCC(CC3)NCc4ccncc4",1004.0
"CHEMBL3961164",436.52,3.51,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)OC4CCCC4",50.0
"CHEMBL3961357",375.41,3.0,"Fc1cc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)ccc1C#N",33.0
"CHEMBL3961670",295.35,1.46,"CN([C@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccncn4",0.55
"CHEMBL3961729",415.85,3.29,"Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(CC(F)(F)F)CC4C3)n2)cn1",8.0
"CHEMBL3962051",292.35,2.79,"N#CC1CC12CCC(CC2)c3nnn4cnc5[nH]ccc5c34",9.0
"CHEMBL3962138",490.56,4.39,"CSc1ccc(cc1)C(O)(CN[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C(F)(F)F",27.0
"CHEMBL3962300",328.38,0.99,"OCCNC(=O)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",100.0
"CHEMBL3962364",353.47,2.13,"CN(C)C1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",720.0
"CHEMBL3962429",451.49,2.03,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cnc(nc3)C#N)n2",38.0
"CHEMBL3962451",323.36,1.97,"C(N1CCC(CC1)c2nnn3cnc4[nH]ccc4c23)c5cocn5",81.0
"CHEMBL3962716",455.49,2.9,"C[C@H](OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2)C4CC4",9.0
"CHEMBL3962987",517.54,3.72,"Fc1ccc(NC(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)cc1F",10.0
"CHEMBL3963309",433.49,3.48,"Cc1cc(ccn1)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",174.0
"CHEMBL3963339",514.57,3.2,"COc1cc(F)cc(c1)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3963389",425.46,3.1,"COCN1CN([C@@H]2CC[C@@H](CNCC(F)(F)F)CC2)c3c(cnc4[nH]ccc34)C1=O",10.0
"CHEMBL3963443",310.41,2.63,"C(NC1CC1)[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",62.0
"CHEMBL3963532",254.34,3.57,"Cc1nc(C2CCCCC2)c3c4cc[nH]c4ncn13",310.0
"CHEMBL3963715",402.44,1.77,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)S(=O)(=O)c4cccc(c4)[N+](=O)[O-]",0.55
"CHEMBL3963918",433.49,3.48,"Cc1ccc(cn1)N2CCC(CC#N)(CC2)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",8.0
"CHEMBL3964008",412.4,3.31,"FC1(F)Oc2ccc(CN3CCC(CC3)c4nnn5cnc6[nH]ccc6c45)cc2O1",21.0
"CHEMBL3964133",382.43,2.73,"N#Cc1ccc(CN2CCC(CC2)c3nnn4cnc5[nH]ccc5c34)cc1C#N",52.0
"CHEMBL3964318",353.82,2.59,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(C#N)c(Cl)n4",0.55
"CHEMBL3964431",444.5,3.03,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OCCc4ccccc4",809.0
"CHEMBL3964474",518.62,4.79,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CCN(CC3)C(=O)C(c4ccccc4)c5ccccc5",711.0
"CHEMBL3965030",395.39,1.9,"FC(F)(F)CNC(=O)CN[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",80.0
"CHEMBL3965049",520.52,3.47,"Fc1cc(F)c(C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56)c(F)c1",10.0
"CHEMBL3965224",578.03,4.91,"Cc1c(cccc1c2c(cc(C(=O)N)c3[nH]c4cc(ccc4c23)C(C)(C)O)C#N)N5C(=O)C=C6N(C=CC=C6Cl)C5=O",770.0
"CHEMBL3965345",444.47,2.29,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3cc(F)ncn3)n2",16.0
"CHEMBL3965485",340.39,1.08,"OC1CN(C1)C(=O)[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",250.0
"CHEMBL3965520",390.47,4.08,"Fc1ccc2N(C[C@@H]3CC[C@H](CC3)c4nnn5cnc6[nH]ccc6c45)CCc2c1",94.0
"CHEMBL3965713",415.52,2.22,"CC(C)S(=O)(=O)Nc1ccc(nc1)N(C)[C@@H]2CCN(C2)c3ncnc4[nH]ccc34",0.55
"CHEMBL3965904",479.54,2.61,"CC(C)(C)OC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccc4C(=O)NCc4c3)n2",2.0
"CHEMBL3966182",520.62,1.64,"Cc1nc(cn1C)S(=O)(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3966319",551.47,3.87,"Brc1sccc1C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56",10.0
"CHEMBL3966425",380.88,4.08,"Clc1ccc(CN[C@@H]2CC[C@@H](CC2)c3nnn4cnc5[nH]ccc5c34)cc1",400.0
"CHEMBL3966840",326.4,1.56,"OC1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",16.0
"CHEMBL3967309",467.94,3.82,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(Cc4cccc(Cl)c4)CC3",10.0
"CHEMBL3967397",360.46,3.67,"C(NCc1ccccc1)[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",41.0
"CHEMBL3967682",360.46,3.46,"C(Cc1ccccc1)NC2CCC(CC2)c3nnn4cnc5[nH]ccc5c34",190.0
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"CHEMBL3984424",257.3,1.62,"O[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",53.0
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"CHEMBL3985390",328.4,2.53,"FC1CN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",60.0
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"CHEMBL4071806",395.48,3.56,"C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)c4cccc(F)c4)C(=O)N)C1(C)C",22.0
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"CHEMBL4106905",425.47,2.42,"CC1=NOC(CN2CC[C@H]([C@@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)C1",37.0
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"CHEMBL4107691",374.43,0.61,"CS(=O)(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",366.0
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"CHEMBL4108063",409.43,2.44,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(Cc4cocn4)C[C@H]3C#N",52.0
"CHEMBL4108087",453.4,2.09,"CC(F)(F)C(=O)N1CC[C@@](CC#N)([C@H](F)C1)n2cc(C(=O)N)c(Nc3ccc(F)nc3)n2",5.0
"CHEMBL4108322",443.48,1.95,"CN(C)CCOC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",1111.0
"CHEMBL4108544",486.55,3.2,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cc4F)C(=O)NC5[C@H](O)Cc6ccccc56",0.5
"CHEMBL4108622",346.78,1.88,"NC(=O)c1cn(nc1Nc2ccc(Cl)nc2)[C@H]3COCC[C@@H]3C#N",134.0
"CHEMBL4108714",458.45,1.95,"CCOC(=O)COC(=O)N1CC[C@@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",1395.0
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"CHEMBL4108860",460.49,3.0,"COc1cccc(COC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3)c1",423.0
"CHEMBL4108920",412.45,1.82,"COCCCOC(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",603.0
"CHEMBL4108923",460.49,3.0,"COc1ccccc1COC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3",671.0
"CHEMBL4109140",408.46,2.73,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OC4CCCC4",76.0
"CHEMBL4109199",328.42,1.85,"C[C@@H](O)CNC[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23",51.0
"CHEMBL4109347",440.52,3.07,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(CCC4CCOCC4)C[C@H]3C#N",258.0
"CHEMBL4109371",436.5,2.67,"CCn1ccnc1CN2CC[C@H]([C@@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3",82.0
"CHEMBL4109520",557.63,1.46,"CC(C)(C)OC(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccc(cc3)C(=O)N4CCS(=O)(=O)CC4)n2",5.0
"CHEMBL4109620",429.46,1.26,"C[C@@H](O)CC(=O)N1CCC(CC#N)(CC1)n2cc(C(=O)N)c(Nc3ccnc(F)c3)n2",47.0
"CHEMBL4109645",409.43,2.44,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(Cc4ccon4)C[C@H]3C#N",34.0
"CHEMBL4109662",488.53,0.98,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CN(C3)C(=O)OC4CCOC4)cc1",221.0
"CHEMBL4109703",438.53,3.61,"C[C@@H]1CN(CC[C@]1(CC#N)n2cc(C(=O)N)c(Nc3ccccc3)n2)C(=O)OC(C)(C)C",24.0
"CHEMBL4109793",427.41,2.24,"NC(=O)c1cn(nc1Nc2ccc(cc2)C(F)(F)F)[C@H]3CCS(=O)(=O)C[C@H]3C#N",371.0
"CHEMBL4109976",456.48,2.57,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(C[C@H]3C#N)C(=O)OC4CCOCC4",432.0
"CHEMBL4110058",328.35,1.54,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)C3CCNC[C@H]3C#N",628.0
"CHEMBL4110088",443.51,3.5,"Cc1cccc(C)c1NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3",656.0
"CHEMBL4110166",453.48,2.94,"CC(C)(COC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2)C#N",411.0
"CHEMBL4110229",463.93,3.84,"Cc1c(Cl)cccc1NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3",249.0
"CHEMBL4110362",451.49,1.41,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OCCN4CCCC4=O",1481.0
"CHEMBL4110427",451.53,2.13,"CN1CCC(COC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3)CC1",1481.0
"CHEMBL4110471",362.34,2.16,"NC(=O)c1cn(nc1Nc2ccc(nc2)C(F)F)[C@H]3COCC[C@@H]3C#N",134.0
"CHEMBL4110575",477.45,1.13,"NC(=O)c1cn(nc1Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)[C@@H]3CS(=O)(=O)C[C@H]3C#N",15.0
"CHEMBL4110650",383.45,2.71,"COC(C)(C)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3COCC[C@@H]3C#N)cc1",17.0
"CHEMBL4110698",451.44,3.16,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)Nc4ccc(F)cc4F",79.0
"CHEMBL4110756",426.5,2.68,"COC1CC(CN2CC[C@H]([C@@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)C1",166.0
"CHEMBL4110847",338.37,1.2,"CC(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",510.0
"CHEMBL4110851",467.89,3.67,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)Nc4ccc(F)c(Cl)c4",279.0
"CHEMBL4110902",438.53,3.75,"C[C@@H]1C[C@@](CC#N)(CCN1C(=O)OC(C)(C)C)n2cc(C(=O)N)c(Nc3ccccc3)n2",614.0
"CHEMBL4111034",457.47,1.89,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)C3(CC#N)CCN(CC3)C(=O)O[C@@H]4CCOC4",20.0
"CHEMBL4111098",400.41,2.41,"CCOC(=O)N1CC[C@@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",1196.0
"CHEMBL4111111",424.46,1.97,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OC4CCOCC4",258.0
"CHEMBL4111682",330.32,1.36,"NC(=O)c1cn(nc1Nc2ccnc(F)c2)[C@@H]3CCOC[C@H]3C#N",323.0
"CHEMBL4111738",454.0,4.24,"NC(=O)c1cn(nc1Nc2ccc(Cl)cc2)[C@H]3CCC(C[C@@H]3C#N)[N+]4(CC5CC5)CCC4",28.0
"CHEMBL4111807",386.39,1.76,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OCCF",27.0
"CHEMBL4111826",426.45,2.8,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(C[C@H]3C#N)C(=O)OCC4CC4",286.0
"CHEMBL4111878",388.48,2.88,"O[C@@H]1Cc2ccccc2[C@@H]1NC3CCC(CC3)c4nnn5cnc6[nH]ccc6c45",110.0
"CHEMBL4111925",400.41,2.41,"CCOC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",158.0
"CHEMBL4111960",409.37,2.42,"NC(=O)c1cn(nc1Nc2ccc(cc2)[C@@H](O)C(F)(F)F)[C@H]3COCC[C@@H]3C#N",0.6
"CHEMBL4112119",342.42,2.92,"F[C@@H]1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",83.0
"CHEMBL4112280",422.47,2.18,"Cn1ccc(CN2CC[C@H]([C@@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)n1",148.0
"CHEMBL4112478",430.44,2.03,"COCCOC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",202.0
"CHEMBL4112560",436.39,2.65,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@H]3CCN(C[C@H]3C#N)C(=O)OCC(F)F",1084.0
"CHEMBL4112584",428.47,3.19,"CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",841.0
"CHEMBL4112701",437.45,2.99,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(Cc4cccc(F)n4)C[C@H]3C#N",24.0
"CHEMBL4112743",405.41,2.3,"C[C@](O)(C(F)F)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3COCC[C@@H]3C#N)cc1",0.2
"CHEMBL4112874",413.93,3.46,"C[N+]1(CCC1)C2CC[C@@H]([C@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(Cl)cc4)n3",35.0
"CHEMBL4112922",381.48,2.09,"CC(=O)N[C@@H]1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",57.0
"CHEMBL4113177",463.93,3.84,"Cc1cc(Cl)ccc1NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3",334.0
"CHEMBL4113190",381.44,2.11,"CC1(COC1)c2ccc(Nc3nn(cc3C(=O)N)[C@H]4COCC[C@@H]4C#N)cc2",0.6
"CHEMBL4113261",428.47,3.19,"CC(C)(C)OC(=O)N1CC[C@H](C#N)[C@H](C1)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2",39.0
"CHEMBL4113325",396.45,2.44,"CC(C)COC(=O)N1CC(CC#N)(C1)n2cc(C(=O)N)c(Nc3ccccc3)n2",298.0
"CHEMBL4113403",447.47,3.33,"Cc1ccc(F)cc1NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3",183.0
"CHEMBL4113597",410.36,2.16,"NC(=O)c1cn(nc1Nc2ccc(OCC(F)(F)F)nc2)[C@H]3COCC[C@@H]3C#N",3.0
"CHEMBL4113632",297.32,1.36,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)COC3",241.0
"CHEMBL4113706",373.44,0.72,"CN([C@@H]1CCN(C1)c2ncnc3[nH]ccc23)c4ccc(cn4)S(=O)(=O)N",41.1
"CHEMBL4113767",436.39,2.65,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(C[C@H]3C#N)C(=O)OCC(F)F",132.0
"CHEMBL4113838",440.47,2.75,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)Nc4ccc(cc4)C#N",21.0
"CHEMBL4113945",380.33,2.24,"NC(=O)c1cn(nc1Nc2ccc(nc2)C(F)(F)F)[C@H]3COCC[C@@H]3C#N",4.0
"CHEMBL4114032",396.47,3.05,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(CC4CCC4)C[C@H]3C#N",66.0
"CHEMBL4114118",450.42,2.7,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(C[C@H]3C#N)C(=O)OC(CF)CF",133.0
"CHEMBL4114175",439.56,3.48,"CC(C)(C)OC(=O)N[C@@H]1CCN(C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",170.0
"CHEMBL4114359",340.43,1.95,"O[C@@H]1CCN(C[C@@H]2CC[C@@H](CC2)c3nnn4cnc5[nH]ccc5c34)C1",250.0
"CHEMBL4114436",354.46,2.34,"OC[C@H]1CCCN1C[C@@H]2CC[C@H](CC2)c3nnn4cnc5[nH]ccc5c34",180.0
"CHEMBL4114576",408.44,2.17,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(Cc4ccn[nH]4)C[C@H]3C#N",35.0
"CHEMBL4114824",377.4,1.36,"C[C@]1(CS(=O)(=O)C[C@H]1n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2)C#N",18.0
"CHEMBL4114891",429.48,3.19,"Cc1ccc(NC(=O)N2CC(CC#N)(C2)n3cc(C(=O)N)c(Nc4ccccc4)n3)cc1",69.0
"CHEMBL4114959",437.45,2.99,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(Cc4cncc(F)c4)C[C@H]3C#N",58.0
"CHEMBL4115006",494.53,3.02,"CC(C)(COC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2)n4cccn4",1304.0
"CHEMBL4115107",440.48,3.19,"CC(OC(=O)N1CC[C@H]([C@@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(F)cc3)n2)C4CC4",468.0
"CHEMBL4115208",404.47,2.73,"O[C@H](CNC(=O)[C@@H]1CC[C@H](CC1)c2nnn3cnc4[nH]ccc4c23)c5ccccc5",31.0
"CHEMBL4115252",451.44,3.16,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)Nc4ccc(F)c(F)c4",173.0
"CHEMBL4115355",465.49,3.08,"NC(=O)c1cn(nc1Nc2ccc(F)cc2)[C@@H]3CCN(C[C@H]3C#N)C(=O)OCC4(CC#N)CC4",426.0
"CHEMBL4115453",502.55,1.37,"CS(=O)(=O)c1ccc(Nc2nn(cc2C(=O)N)C3(CC#N)CN(C3)C(=O)OC4CCOCC4)cc1",285.0
"CHEMBL4115595",422.49,3.12,"NC(=O)c1cn(nc1Nc2ccccc2)C3(CC#N)CN(C3)C(=O)OC4CCCCC4",466.0
"CHEMBL4115639",310.38,-0.07,"CNS(=O)(=O)N(C)[C@@H]1CCN(C1)c2ncnc3[nH]ccc23",49.0275
"CHEMBL4115665",498.56,1.64,"CN1CCN(CCOC(=O)N2CC[C@H]([C@@H](C2)C#N)n3cc(C(=O)N)c(Nc4ccc(F)cc4)n3)CC1",1070.0
"CHEMBL461139",413.48,3.32,"O=C1NC=Nc2[nH]c(cc12)c3ccnc(C=Cc4ccc(CN5CCOCC5)cc4)c3",1300.0
"CHEMBL479830",308.39,2.64,"Nc1n[nH]c2ccc(cc12)c3ccc(CN4CCOCC4)cc3",1110.0
"CHEMBL481583",243.7,3.47,"Nc1n[nH]c2ccc(cc12)c3cccc(Cl)c3",740.0
"CHEMBL482187",378.89,3.54,"CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc(Cl)c3[nH]nc(N)c3c2",1220.0
"CHEMBL482189",378.89,3.54,"CC(C)(C)NS(=O)(=O)c1ccc(c(Cl)c1)c2ccc3[nH]nc(N)c3c2",39.0
"CHEMBL495306",523.82,2.24,"Cl.CN(CCON=C/1C(=C/2C(=O)Nc3cc(Br)ccc23)Nc4ccccc14)CC(O)CO",589.0
"CHEMBL498859",243.7,3.47,"Nc1n[nH]c2ccc(cc12)c3ccccc3Cl",515.0
"CHEMBL520947",358.42,1.83,"Nc1n[nH]c2ccc(cc12)c3ccc(cc3)S(=O)(=O)N4CCOCC4",330.0
"CHEMBL559626",438.66,6.51,"CCN(CC)Cc1cc(ccc1O)C(=C(/CC)c2ccc(O)c(CN(CC)CC)c2)CC",60.0
"CHEMBL568789",352.38,3.14,"CC(Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3",47.0
"CHEMBL568815",336.33,2.49,"Nc1nn2cccnc2c1c3cc(OCc4ccc(F)cc4)ncn3",7.8
"CHEMBL569012",351.8,3.03,"Nc1nn2cccnc2c1c3cc(NCc4ccc(Cl)cc4)ncn3",750.7
"CHEMBL569092",448.45,2.4,"CCN(CC(F)(F)F)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",652.0
"CHEMBL569737",366.43,1.07,"CN(C)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",200.0
"CHEMBL569739",346.4,2.19,"CCN(Cc1ccncc1)c2cc(ncn2)c3c(N)nn4cccnc34",560.0
"CHEMBL569957",462.48,2.79,"CCCN(CC(F)(F)F)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",551.55
"CHEMBL570002",339.34,2.23,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ncc(F)cn3",6.0
"CHEMBL570217",377.43,3.72,"CC(C)[C@@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4",235.3
"CHEMBL570231",394.48,1.85,"CCCN(CC)C(=O)C1CCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",160.0
"CHEMBL570462",311.35,0.73,"Nc1nn2cccnc2c1c3cc(ncn3)N4CCCC(O)C4",70.0
"CHEMBL570668",295.35,1.76,"Nc1nn2cccnc2c1c3cc(ncn3)N4CCCCC4",44.0
"CHEMBL570899",314.33,2.35,"C[C@H](Nc1cncc(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3",3.0
"CHEMBL571119",367.41,1.55,"CCOC(=O)C1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",130.0
"CHEMBL576257",338.35,2.83,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ccc(F)cn3",3.0
"CHEMBL576286",357.39,3.44,"CC(C)Oc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1",215.5
"CHEMBL576476",343.39,2.87,"Nc1nn2cccnc2c1c3cc(N[C@H]4CCc5ccccc45)ncn3",52.0
"CHEMBL577944",338.38,0.47,"NC(=O)C1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34",84.0
"CHEMBL578201",352.38,3.14,"C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3",11.0
"CHEMBL583030",318.34,1.78,"Nc1nn2cccnc2c1c3cc(NCc4cccnc4)ncn3",36.0
"CHEMBL584052",341.37,4.02,"Oc1ccc(cc1)C2C(=O)Nc3ccccc3c4ccnc5[nH]cc2c45",270.0
"CHEMBL584944",377.43,3.86,"CCC[C@@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4",37.75
"CHEMBL589869",332.34,3.98,"Oc1ccc(cc1F)C2Nc3ccccc3c4ncnc5[nH]cc2c45",140.0
"CHEMBL592034",327.39,4.24,"OCc1ccc(cc1)C2Nc3ccccc3c4ccnc5[nH]cc2c45",1100.0
"CHEMBL604038",332.34,3.98,"Oc1ccc(C2Nc3ccccc3c4ncnc5[nH]cc2c45)c(F)c1",200.0