diff --git "a/tdc_ppbr_az.csv" "b/tdc_ppbr_az.csv"
--- "a/tdc_ppbr_az.csv"
+++ "b/tdc_ppbr_az.csv"
@@ -1,1615 +1,1615 @@
-,Drug_ID,Drug,Y
-0,CHEMBL2206790,COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1,95.43
-1,CHEMBL1459588,CCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1,98.29
-2,CHEMBL1916543,COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,72.45
-3,CHEMBL521407,CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1,98.21
-4,CHEMBL1807851,C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O,75.12
-5,CHEMBL2335893,COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,98.17
-6,CHEMBL1824037,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1,75.12
-7,CHEMBL2158822,O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,82.05
-8,CHEMBL2331843,CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl,79.55
-9,CHEMBL216981,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,98.21
-10,CHEMBL832,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,99.31
-11,CHEMBL481220,CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,98.29
-12,CHEMBL514670,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1,98.4
-13,CHEMBL106,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,14.23
-14,CHEMBL384467,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,71.53
-15,CHEMBL539163,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,98.21
-16,CHEMBL1778628,N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,98.61
-17,CHEMBL1940832,O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O,71.53
-18,CHEMBL2062582,CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO,98.21
-19,CHEMBL153064,CC(=O)c1cc2ccc(O)cc2oc1=O,98.51
-20,CHEMBL1231626,NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12,99.19
-21,CHEMBL2170975,CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,76.39
-22,CHEMBL2139925,CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1,99.65
-23,CHEMBL1086473,CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1,98.29
-24,CHEMBL2059875,Cc1ccc(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,98.89
-25,CHEMBL373751,COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,98.89
-26,CHEMBL2147221,COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1,99.5
-27,CHEMBL81,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,99.5
-28,CHEMBL1689117,O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,98.99
-29,CHEMBL254832,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,98.84
-30,CHEMBL2335897,C[C@@H](NC(=O)[C@H]1CCCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,95.12
-31,CHEMBL1917446,Cc1ccc2c(c1)c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O,99.48
-32,CHEMBL1852508,Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN,69.61
-33,CHEMBL561368,CC(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1,99.44
-34,CHEMBL406366,O=C(O)CSCC(=O)Nc1nc(-c2ccccc2)cs1,99.03
-35,CHEMBL2151323,CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1,69.12
-36,CHEMBL2011920,CNc1c(Br)cnc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)nc12,77.21
-37,CHEMBL1689111,O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,99.33
-38,CHEMBL2177305,CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,98.29
-39,CHEMBL1232461,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,75.97
-40,CHEMBL2179273,CCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,98.81
-41,CHEMBL396043,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12,98.78
-42,CHEMBL143305,Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1,99.66
-43,CHEMBL2208430,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12,98.09
-44,CHEMBL384260,COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCO4)ncnc2c1,97.91
-45,CHEMBL2059861,Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,94.9
-46,CHEMBL2011123,CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F,66.61
-47,CHEMBL2338403,CC(C)(C)S(=O)(=O)CCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,65.06
-48,CHEMBL2316386,C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12,95.01
-49,CHEMBL2181808,Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1,98.33
-50,CHEMBL2011917,CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12,98.51
-51,CHEMBL2062561,COc1ccc(-c2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)cc1,98.21
-52,CHEMBL1096418,Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(Cl)cc3)c(=O)c12,98.21
-53,CHEMBL2158792,Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl,78.79
-54,CHEMBL2164742,N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1,79.17
-55,CHEMBL393754,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2CC3CNCC(C2)O3)ccc1Cl,69.12
-56,CHEMBL1090771,NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,98.33
-57,CHEMBL1461208,COc1ccc(S(=O)(=O)N2CC(C)N(S(=O)(=O)c3ccc(OC)cc3)CC2C)cc1,99.65
-58,CHEMBL1778644,CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1,95.12
-59,CHEMBL1818291,CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1,98.61
-60,CHEMBL2158783,Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl,96.26
-61,CHEMBL182997,CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN,42.01
-62,CHEMBL210887,O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1,91.99
-63,CHEMBL436826,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1,99.53
-64,CHEMBL1463345,C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1,94.06
-65,CHEMBL896,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,91.82
-66,CHEMBL239767,O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,99.73
-67,CHEMBL1417725,Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O,99.7
-68,CHEMBL378997,COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1,99.66
-69,CHEMBL2207600,COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O,95.12
-70,CHEMBL2349335,CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,99.56
-71,CHEMBL239336,CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1,97.32
-72,CHEMBL2152524,c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1,83.04
-73,CHEMBL20210,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,83.04
-74,CHEMBL1539037,COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,82.39
-75,CHEMBL570002,Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,81.36
-76,CHEMBL1000,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,81.01
-77,CHEMBL2171034,O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,80.65
-78,CHEMBL284275,COc1ccc(Cc2c(N)n[nH]c2N)cc1,80.65
-79,CHEMBL1807820,O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1,99.33
-80,CHEMBL2169919,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,79.92
-81,CHEMBL1916278,Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2-c2ccccc2)cc1,97.38
-82,CHEMBL650,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,79.92
-83,CHEMBL1650737,COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1,92.16
-84,CHEMBL1222381,O=C(NC1CC1)c1cc(-c2cccs2)on1,92.32
-85,CHEMBL1645392,Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1,92.48
-86,CHEMBL481611,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,93.94
-87,CHEMBL1921944,C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,99.6
-88,CHEMBL2313229,O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1,99.51
-89,CHEMBL1645495,O=c1cc(-c2cccnc2)[nH]c2cc(Cc3ccccc3)ccc12,99.49
-90,CHEMBL2181927,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,92.48
-91,CHEMBL538936,O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1,99.47
-92,CHEMBL2349329,CC(C)C[C@H](CO)Nc1nc(SCc2cccc(C#N)c2)nc2nc(N)sc12,99.14
-93,CHEMBL402728,Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(=O)[nH]c3n2)cs1,99.14
-94,CHEMBL571353,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccccn2)c1,99.01
-95,CHEMBL1957480,COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1,98.89
-96,CHEMBL2158828,O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,98.86
-97,CHEMBL611,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,79.55
-98,CHEMBL2337984,CC(C)(C)NC(=O)CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,70.1
-99,CHEMBL981,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,98.81
-100,CHEMBL1778623,CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,98.78
-101,CHEMBL1088751,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,93.53
-102,CHEMBL2103846,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,99.51
-103,CHEMBL2165192,CC1CN(c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)CCO1,98.7
-104,CHEMBL2011938,COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1,98.7
-105,CHEMBL1277809,O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12,98.7
-106,CHEMBL440405,CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,98.7
-107,CHEMBL1313956,O=C(COc1ccccc1Cl)c1ccc[nH]1,93.24
-108,CHEMBL1610669,CC(C)CCOc1ccc(N)cc1,93.24
-109,CHEMBL2071601,CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1,98.81
-110,CHEMBL1290284,COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O,38.14
-111,CHEMBL602180,COc1cnc(-c2ccccn2)nc1N1CCCC1,93.39
-112,CHEMBL1994944,Cn1ncc2c(=O)[nH]c(-c3ccccc3)nc21,93.24
-113,CHEMBL411329,O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1,97.86
-114,CHEMBL253641,CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1,98.81
-115,CHEMBL726,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,98.81
-116,CHEMBL2331752,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O,98.81
-117,CHEMBL1917440,Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O,98.76
-118,CHEMBL551924,O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1,98.7
-119,CHEMBL2062574,CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1,94.44
-120,CHEMBL1724416,Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)oc3c2)cc1,97.91
-121,CHEMBL2205498,CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1,96.26
-122,CHEMBL1354035,COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2,50.0
-123,CHEMBL782,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,98.09
-124,CHEMBL218628,CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,47.7
-125,CHEMBL2111112,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,37.06
-126,CHEMBL1775161,O=C(O)c1cn(Cc2ccccc2)c2ccccc12,98.09
-127,CHEMBL2158827,O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,98.0
-128,CHEMBL1312533,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,97.91
-129,CHEMBL479840,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1,98.17
-130,CHEMBL2147307,COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1,97.6
-131,CHEMBL275955,NC1=NC(c2ccc(F)cc2)Cc2ccc(F)cc21,67.12
-132,CHEMBL2165054,CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2,51.73
-133,CHEMBL48361,Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,47.12
-134,CHEMBL2171277,Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1,97.86
-135,CHEMBL511115,COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,98.84
-136,CHEMBL429682,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12,98.86
-137,CHEMBL509973,CC(NC(=O)c1cc2ccccc2[nH]1)c1ccccc1,97.81
-138,CHEMBL2068817,COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1,93.1
-139,CHEMBL2178390,Cc1nc(C(C)C)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1,97.38
-140,CHEMBL2088393,CC(C)(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1,94.9
-141,CHEMBL42,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,94.79
-142,CHEMBL54429,O=C(Cc1ccc(OCc2ccccc2)cc1)NO,93.67
-143,CHEMBL473622,COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1,97.49
-144,CHEMBL941,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,93.67
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-288,CHEMBL2177906,NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21,95.43
-289,CHEMBL2207225,COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1,94.56
-290,CHEMBL1766081,Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C,99.21
-291,CHEMBL1689109,O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,96.17
-292,CHEMBL2,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,96.0
-293,CHEMBL462133,Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2Cl)s1,99.8
-294,CHEMBL212777,Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,99.82
-295,CHEMBL1221681,O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1,93.1
-296,CHEMBL479848,CCOc1cc2ncc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1N1CCN(C)CC1,92.64
-297,CHEMBL2331754,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,92.64
-298,CHEMBL2338405,CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,94.79
-299,CHEMBL1934418,Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1,94.68
-300,CHEMBL235357,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@@H]2CCCNC2)ccc1Cl,94.56
-301,CHEMBL2180024,CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N,95.12
-302,CHEMBL1771,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,98.64
-303,CHEMBL480027,CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,95.12
-304,CHEMBL2165178,CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1,96.42
-305,CHEMBL521262,COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN(C)C,94.56
-306,CHEMBL1652621,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,94.56
-307,CHEMBL2207599,COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(=O)CCC(=O)O,90.72
-308,CHEMBL1762538,Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1,94.44
-309,CHEMBL2152523,c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1,93.94
-310,CHEMBL2147569,C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O,96.79
-311,CHEMBL1957367,N#CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1,99.89
-312,CHEMBL1778612,O=C(O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1,99.59
-313,CHEMBL2335884,c1cc(-c2ccc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3c2)ccn1,97.2
-314,CHEMBL88712,O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1,99.85
-315,CHEMBL2312918,CCCN(c1ccon1)P(=O)(c1ccccc1)c1ccccc1,96.26
-316,CHEMBL2178934,NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)n1,97.2
-317,CHEMBL300138,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,99.83
-318,CHEMBL1972466,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,94.68
-319,CHEMBL2208423,N#Cc1cccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1,93.53
-320,CHEMBL1645107,Nc1nc2ccc(-c3ccncc3)cc2s1,88.11
-321,CHEMBL2030393,O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12,94.9
-322,CHEMBL1950848,CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1,73.81
-323,CHEMBL1542,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,67.63
-324,CHEMBL2062580,CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C,98.64
-325,CHEMBL1944694,COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,95.53
-326,CHEMBL481807,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1,95.43
-327,CHEMBL114,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,98.86
-328,CHEMBL1831130,COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,67.63
-329,CHEMBL1650726,Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,75.12
-330,CHEMBL1813048,CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C,98.81
-331,CHEMBL571,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,98.73
-332,CHEMBL379866,CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,81.36
-333,CHEMBL1213082,Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,98.64
-334,CHEMBL400585,O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21,98.61
-335,CHEMBL12,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,98.61
-336,CHEMBL2179269,Cc1cn([C@H]2CCCN([C@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,98.44
-337,CHEMBL866,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,98.4
-338,CHEMBL481596,CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1,75.55
-339,CHEMBL2325622,CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1,98.4
-340,CHEMBL1610495,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,98.61
-341,CHEMBL480814,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C,95.82
-342,CHEMBL2062570,CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1,98.37
-343,CHEMBL1738764,Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C,95.91
-344,CHEMBL422,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,99.19
-345,CHEMBL2205509,CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N,95.91
-346,CHEMBL1534781,COc1cnc(-c2ccccn2)nc1N(C)c1ccccc1,96.0
-347,CHEMBL1431736,CC(NC(=O)c1cc(O)nc2ccccc12)c1ccccc1,64.01
-348,CHEMBL1934266,CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1,96.5
-349,CHEMBL456390,O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1,96.42
-350,CHEMBL1309609,O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21,97.07
-351,CHEMBL565073,O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1cccnc1,96.87
-352,CHEMBL2151324,CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1,94.9
-353,CHEMBL219916,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,96.65
-354,CHEMBL520431,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1,69.61
-355,CHEMBL223166,COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,69.12
-356,CHEMBL569184,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1,95.23
-357,CHEMBL319111,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,99.6
-358,CHEMBL397647,C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1,82.05
-359,CHEMBL1868114,COCCNc1nc(NCc2ccccc2F)c2sccc2n1,97.2
-360,CHEMBL2062556,N#Cc1cnn2c(N)cc(-c3ccccc3)nc12,95.01
-361,CHEMBL497963,Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1,97.0
-362,CHEMBL2023489,COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1,98.89
-363,CHEMBL1609026,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2,98.81
-364,CHEMBL456324,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)n[nH]1,96.42
-365,CHEMBL488937,Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O,95.01
-366,CHEMBL2179280,CCC(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,98.81
-367,CHEMBL2071493,CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(F)cc1,95.01
-368,CHEMBL1683030,CCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,96.17
-369,CHEMBL475799,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1,96.09
-370,CHEMBL1416617,Cc1nn(-c2ccccc2)c(N)c1-c1ccccc1,98.7
-371,CHEMBL1957851,Cc1cccc(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)c1,88.11
-372,CHEMBL463981,O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1,90.91
-373,CHEMBL1963231,CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1,77.21
-374,CHEMBL296035,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,91.99
-375,CHEMBL2170985,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O,84.6
-376,CHEMBL254129,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,93.24
-377,CHEMBL855,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,35.46
-378,CHEMBL8,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,34.42
-379,CHEMBL2216859,CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,97.0
-380,CHEMBL1322893,COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,40.89
-381,CHEMBL87,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,32.88
-382,CHEMBL1586565,CN1CCN2c3ccccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,96.5
-383,CHEMBL2208431,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12,96.5
-384,CHEMBL2331751,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,98.61
-385,CHEMBL2331749,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O,98.61
-386,CHEMBL1072,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,98.44
-387,CHEMBL226646,Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,98.21
-388,CHEMBL1231206,Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,84.9
-389,CHEMBL1938680,O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1,97.32
-390,CHEMBL568,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,96.17
-391,CHEMBL1921926,C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,95.72
-392,CHEMBL1683025,COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1OC,95.53
-393,CHEMBL1807860,C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@H]1Cl,95.53
-394,CHEMBL526307,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I,95.33
-395,CHEMBL2204343,O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,94.56
-396,CHEMBL82663,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,94.44
-397,CHEMBL1650724,C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1,94.32
-398,CHEMBL1164033,CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl,99.71
-399,CHEMBL564,CN(C)CCCN1c2ccccc2Sc2ccccc21,89.91
-400,CHEMBL1650730,C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1,89.49
-401,CHEMBL1939560,C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1,89.05
-402,CHEMBL2151141,CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1,88.11
-403,CHEMBL211631,COc1cccc2c(-c3c(C)n(CC(=O)O)c4ccc(C)cc34)ccnc12,98.21
-404,CHEMBL2062571,CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1,87.62
-405,CHEMBL2312185,CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1,88.59
-406,CHEMBL1824044,COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,88.82
-407,CHEMBL2069423,COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1,96.34
-408,CHEMBL479383,O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,96.17
-409,CHEMBL498,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,96.0
-410,CHEMBL1800526,COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1,95.91
-411,CHEMBL2017459,CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1,95.82
-412,CHEMBL1778637,CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1,95.82
-413,CHEMBL2164741,N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,79.17
-414,CHEMBL2207667,NC(=O)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl,78.79
-415,CHEMBL2151326,COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1,78.41
-416,CHEMBL578675,COc1cnc(-c2ccccn2)nc1NC(C)C,77.62
-417,CHEMBL2011910,CNc1c(Br)cnc2[nH]c(-c3cccc(N)c3)nc12,90.12
-418,CHEMBL1431112,O=C1CN(C(=O)c2ccco2)C(c2ccccc2)c2cc(Cl)ccc2N1,89.91
-419,CHEMBL2326864,CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1,53.45
-420,CHEMBL1921923,C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,22.38
-421,CHEMBL2011441,COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1,99.87
-422,CHEMBL271012,C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12,99.86
-423,CHEMBL213100,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,99.83
-424,CHEMBL2325014,Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,99.76
-425,CHEMBL1020,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,99.72
-426,CHEMBL1718800,c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1,99.69
-427,CHEMBL2018954,COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C,99.67
-428,CHEMBL1950860,CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C,90.72
-429,CHEMBL480822,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)=O)CC1,90.32
-430,CHEMBL1818187,CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,99.92
-431,CHEMBL604710,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,99.9
-432,CHEMBL456145,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,89.91
-433,CHEMBL1450473,Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,89.91
-434,CHEMBL323776,CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1,89.27
-435,CHEMBL2011895,CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12,88.82
-436,CHEMBL481717,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC(O)CC1,91.1
-437,CHEMBL564737,O=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl,91.1
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-586,CHEMBL402146,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,90.72
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-588,CHEMBL1294,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,85.48
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-591,CHEMBL1288009,COc1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1,93.39
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-635,CHEMBL560219,O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12,99.03
-636,CHEMBL1530127,Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,98.7
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-654,CHEMBL2151138,CN1C(=N)N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O,91.64
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-659,CHEMBL1789155,N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1,41.45
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-666,CHEMBL652,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,38.14
-667,CHEMBL173706,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,40.34
-668,CHEMBL225519,O=C1NCCc2[nH]c(-c3ccncc3)cc21,41.45
-669,CHEMBL235581,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCNCC2)ccc1Cl,91.28
-670,CHEMBL604126,Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O,99.94
-671,CHEMBL2171018,COc1cccc(C(=O)NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1,99.92
-672,CHEMBL510193,Fc1ccc(-c2cnc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]2)cc1,99.91
-673,CHEMBL2070137,CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1,99.89
-674,CHEMBL472,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,99.88
-675,CHEMBL2180031,CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1,99.8
-676,CHEMBL1531981,Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(C(=O)O)c1,99.8
-677,CHEMBL190747,COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1,99.8
-678,CHEMBL554,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,99.74
-679,CHEMBL1309895,O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O,90.52
-680,CHEMBL1683035,COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,90.52
-681,CHEMBL1916536,COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2,90.52
-682,CHEMBL1573309,CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21,89.91
-683,CHEMBL452664,COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C,89.7
-684,CHEMBL1447076,NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1,89.49
-685,CHEMBL2164564,COc1ccc(-c2c(C(=O)N3CCC[C@H]3CO)cc3cccnn23)cc1,89.05
-686,CHEMBL560167,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCNCCCO)ncc1Cl,89.05
-687,CHEMBL1113,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,89.05
-688,CHEMBL1468264,COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3,88.82
-689,CHEMBL2158841,O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,88.59
-690,CHEMBL427851,Cc1oc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2,85.19
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-692,CHEMBL481206,COCCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,83.68
-693,CHEMBL1917438,Cc1c(Sc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O,99.68
-694,CHEMBL51594,c1ccc2c(c1)CCN(c1ccncc1)C2,56.86
-695,CHEMBL479447,COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C,55.73
-696,CHEMBL407,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,55.73
-697,CHEMBL2059374,CCNC(=O)c1cc2c(-n3nc(C(F)(F)F)cc3C)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,54.59
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-699,CHEMBL397237,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,98.04
-700,CHEMBL2335904,C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,98.0
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-702,CHEMBL235789,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl,91.28
-703,CHEMBL2338409,CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1,90.32
-704,CHEMBL184412,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,99.91
-705,CHEMBL2152522,c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1,90.12
-706,CHEMBL1921946,C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,88.35
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-711,CHEMBL1550191,O=C1NC(c2ccc(Br)cc2)Nc2ccccc21,94.9
-712,CHEMBL172714,Cc1ccc(S(=O)(=O)N2N=Cc3oc(C)cc3B2O)cc1,94.9
-713,CHEMBL2048869,CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1,94.79
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-715,CHEMBL1922054,Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1,92.95
-716,CHEMBL520278,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,92.95
-717,CHEMBL14762,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,92.8
-718,CHEMBL2337979,CC(C)(C)NC(=O)NCCN1CCCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1,97.2
-719,CHEMBL2088413,Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1,97.07
-720,CHEMBL2178933,Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)nc1C(N)=O,97.0
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-833,CHEMBL93124,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1,98.89
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-866,CHEMBL2207278,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12,98.92
-867,CHEMBL1683029,COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1OC,98.81
-868,CHEMBL461574,Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)s1,98.81
-869,CHEMBL1951186,COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(C(=O)O)CC2)cc1NC(=O)CCC(=O)O,80.65
-870,CHEMBL2164744,COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,80.65
-871,CHEMBL1950732,CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1)C1CCCCC1,80.29
-872,CHEMBL1327979,Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,79.92
-873,CHEMBL1650731,C[C@H](Nc1ncc(F)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1,78.01
-874,CHEMBL2059198,CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,77.21
-875,CHEMBL2337980,CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,76.81
-876,CHEMBL1525826,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,76.81
-877,CHEMBL2062557,COc1ccc(-c2cc(N)n3ncc(C#N)c3n2)cc1,93.24
-878,CHEMBL1288278,NC(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1,73.81
-879,CHEMBL108,NC(=O)N1c2ccccc2C=Cc2ccccc21,70.58
-880,CHEMBL236788,CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N,70.1
-881,CHEMBL1431692,CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,99.58
-882,CHEMBL1800657,CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,93.94
-883,CHEMBL154709,COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3,93.8
-884,CHEMBL2331746,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O,93.8
-885,CHEMBL2207607,COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCc1nn[nH]n1,93.53
-886,CHEMBL495575,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,92.48
-887,CHEMBL1916024,Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCOCC1,92.32
-888,CHEMBL1088,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,92.32
-889,CHEMBL2152914,CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1,91.99
-890,CHEMBL457393,C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1,91.99
-891,CHEMBL2048868,COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1,91.64
-892,CHEMBL1934416,COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1,91.64
-893,CHEMBL2158772,Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,91.64
-894,CHEMBL1650729,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,91.46
-895,CHEMBL205807,CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21,91.46
-896,CHEMBL256668,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12,98.86
-897,CHEMBL481557,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCOCC1,91.64
-898,CHEMBL521509,O=C(NC1CC1)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O,98.33
-899,CHEMBL1934269,Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1,98.58
-900,CHEMBL415,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,96.26
-901,CHEMBL1221702,C[C@H]1CN=C(N)c2sccc2O1,51.15
-902,CHEMBL1951575,CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1,99.85
-903,CHEMBL2171040,COc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,95.91
-904,CHEMBL249790,OCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O,99.85
-905,CHEMBL1592,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,95.82
-906,CHEMBL1359986,Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1,99.39
-907,CHEMBL2178385,NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)c1,97.32
-908,CHEMBL744,Nc1nc2ccc(OC(F)(F)F)cc2s1,97.13
-909,CHEMBL1916274,Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1,99.86
-910,CHEMBL2207661,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1,96.87
-911,CHEMBL1643194,Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,99.87
-912,CHEMBL459675,Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2Cl)s1,99.65
-913,CHEMBL2349316,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2F)nc2nc(N)sc12,99.89
-914,CHEMBL2325601,Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,99.66
-915,CHEMBL2164043,O=C(NCc1ccc(F)c(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1,96.79
-916,CHEMBL2018964,COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1,99.34
-917,CHEMBL2029721,CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1,96.72
-918,CHEMBL2158826,O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,96.72
-919,CHEMBL2323231,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,99.83
-920,CHEMBL2158821,O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,83.37
-921,CHEMBL205092,CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ncccc34)sc21,68.63
-922,CHEMBL601719,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,92.16
-923,CHEMBL2179668,Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)c(=O)[nH]c1=O,91.82
-924,CHEMBL113,Cn1c(=O)c2c(ncn2C)n(C)c1=O,24.45
-925,CHEMBL2177916,COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1,97.32
-926,CHEMBL1950847,CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)C(C)(C)C,48.85
-927,CHEMBL257025,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12,96.5
-928,CHEMBL520733,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,19.71
-929,CHEMBL1515,Cn1cc[nH]c1=S,18.99
-930,CHEMBL1650697,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2F)n[nH]1,52.88
-931,CHEMBL1916547,COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,55.73
-932,CHEMBL430381,OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12,94.9
-933,CHEMBL2071507,CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1,97.38
-934,CHEMBL2331741,Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1,94.32
-935,CHEMBL605846,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,59.11
-936,CHEMBL631,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,92.95
-937,CHEMBL2088415,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc2sc(CO)nc2c1,99.73
-938,CHEMBL480558,CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,92.16
-939,CHEMBL1389370,CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,92.16
-940,CHEMBL1951182,COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O,69.61
-941,CHEMBL1683038,COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,92.16
-942,CHEMBL1650732,Cc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,45.98
-943,CHEMBL480250,COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1,95.53
-944,CHEMBL468297,c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1,95.43
-945,CHEMBL1934267,Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1,95.43
-946,CHEMBL2335908,COc1cc2nc(Nc3ccc([C@@H](C)NC(C)=O)cc3)ncc2cc1-c1ccncc1,97.38
-947,CHEMBL1824039,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1,97.91
-948,CHEMBL72292,CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1,96.42
-949,CHEMBL184012,Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,98.51
-950,CHEMBL75880,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,98.44
-951,CHEMBL511444,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C,98.4
-952,CHEMBL2058529,O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1,99.8
-953,CHEMBL480032,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCCN(C)CC1,98.37
-954,CHEMBL1503415,O=c1cc(O)oc2c1c(=O)n(-c1ccccc1)c1ccccc21,98.17
-955,CHEMBL2011912,CNc1c(Br)cnc2[nH]c(-c3ccnc(N)c3)nc12,97.32
-956,CHEMBL2011924,CNc1c(Cl)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12,98.09
-957,CHEMBL589973,CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1,99.8
-958,CHEMBL2021696,Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O,95.53
-959,CHEMBL2147306,COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCC(F)(F)F)nc2)cn1,99.8
-960,CHEMBL62136,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,99.56
-961,CHEMBL7301,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,99.81
-962,CHEMBL222333,CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1,98.64
-963,CHEMBL2069422,COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)cn1,98.67
-964,CHEMBL2164366,O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1,95.23
-965,CHEMBL1939414,Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1,64.54
-966,CHEMBL2103856,CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2,99.79
-967,CHEMBL516758,CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1,98.61
-968,CHEMBL1198335,COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,98.81
-969,CHEMBL1483,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,95.43
-970,CHEMBL219098,CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21,99.28
-971,CHEMBL78628,CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN,12.63
-972,CHEMBL1288103,NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)c(F)c3)sc12,98.94
-973,CHEMBL118,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,98.94
-974,CHEMBL72,CNCCCN1c2ccccc2CCc2ccccc21,85.19
-975,CHEMBL2165175,Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1,99.75
-976,CHEMBL2164745,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,85.77
-977,CHEMBL1460615,O=S1(=O)CC(O)C(N2CCC(c3ccccc3)CC2)C1,43.14
-978,CHEMBL2059872,Cc1ccc(-c2ncc(CN3CCOCC3)s2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,96.72
-979,CHEMBL74355,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,34.94
-980,CHEMBL1241590,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,32.37
-981,CHEMBL398338,CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12,99.78
-982,CHEMBL1824040,CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,88.11
-983,CHEMBL1922055,C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1,98.0
-984,CHEMBL1683028,COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC,97.81
-985,CHEMBL1904775,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1,97.81
-986,CHEMBL1486109,COc1ccc(-c2nc(-c3ccccn3)no2)cc1,97.6
-987,CHEMBL2338406,CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,89.05
-988,CHEMBL1689126,C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1,97.38
-989,CHEMBL1069,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,99.78
-990,CHEMBL1631095,NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1,96.72
-991,CHEMBL1077458,CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,93.24
-992,CHEMBL2011112,CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1,96.79
-993,CHEMBL2059863,Cc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,98.81
-994,CHEMBL516601,COc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1OC,98.81
-995,CHEMBL787,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,99.95
-996,CHEMBL2171036,COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,98.73
-997,CHEMBL480924,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1,97.81
-998,CHEMBL2361579,Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C,97.91
-999,CHEMBL1201753,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,98.0
-1000,CHEMBL103482,CCOC(=O)c1cnc2c(N)cccc2c1O,79.92
-1001,CHEMBL1086310,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,87.37
-1002,CHEMBL2322164,COc1ccc(-c2cc(O)nc(N)n2)cc1C#N,87.37
-1003,CHEMBL1402150,O=C(CSc1nccn(-c2ccc(F)c(F)c2)c1=O)NC1CCCC1,71.99
-1004,CHEMBL321758,C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,31.87
-1005,CHEMBL2165059,CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2,72.45
-1006,CHEMBL2335889,CC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,99.4
-1007,CHEMBL455920,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,88.82
-1008,CHEMBL1496905,COc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1,99.34
-1009,CHEMBL2178939,Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NS(C)(=O)=O)CC3)cc2)nc1C(N)=O,89.05
-1010,CHEMBL1526610,O=C(Cc1cccs1)Nc1ccon1,43.7
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-1012,CHEMBL1197658,Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1,99.93
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-1287,CHEMBL435,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,71.99
-1288,CHEMBL2349318,CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12,99.93
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-1434,CHEMBL481905,CCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1,99.19
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-1438,CHEMBL250687,CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1,99.23
-1439,CHEMBL1352569,CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1,99.23
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-1441,CHEMBL1916532,COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,82.72
-1442,CHEMBL149434,CCc1c(C(=O)C(N)=O)c2c(OCC(N)=O)cccc2n1Cc1ccccc1,84.9
-1443,CHEMBL1818296,CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1,96.65
-1444,CHEMBL2171033,O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,81.36
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-1446,CHEMBL1778636,N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1,99.25
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-1448,CHEMBL406,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,79.55
-1449,CHEMBL509032,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,96.72
-1450,CHEMBL13817,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,76.81
-1451,CHEMBL1027,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,94.9
-1452,CHEMBL1950720,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1,94.32
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-1454,CHEMBL331372,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,57.99
-1455,CHEMBL479441,COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,54.59
-1456,CHEMBL1818303,CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1,98.61
-1457,CHEMBL1921936,C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,96.87
-1458,CHEMBL1090630,CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,89.27
-1459,CHEMBL1873475,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,96.57
-1460,CHEMBL2335907,COc1cc(-c2ccncc2)cc2cnc(Nc3ccc([C@@H](C)NC(C)=O)cc3)nc12,96.57
-1461,CHEMBL168634,Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1,91.64
-1462,CHEMBL814,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,75.55
-1463,CHEMBL2011908,CNc1c(Br)cnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)nc12,95.23
-1464,CHEMBL603584,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,35.46
-1465,CHEMBL217943,O=C(NCc1ccccc1)c1ccc2cccnc2c1O,96.93
-1466,CHEMBL2335885,COCCC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,97.38
-1467,CHEMBL2059910,CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1,64.54
-1468,CHEMBL1824031,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1,97.38
-1469,CHEMBL2178931,Cc1nc(C(C)C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O,97.81
-1470,CHEMBL271013,C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,95.43
-1471,CHEMBL1608462,Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1,96.5
-1472,CHEMBL271703,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)cnc12,95.53
-1473,CHEMBL2059375,CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N)=O)c3)cnc2[nH]1,64.01
-1474,CHEMBL2164042,O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1,95.53
-1475,CHEMBL481230,COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)CCO,67.12
-1476,CHEMBL1789941,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,94.68
-1477,CHEMBL1734492,NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,97.0
-1478,CHEMBL2164747,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1,94.68
-1479,CHEMBL2331742,Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,96.0
-1480,CHEMBL2181928,C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1,93.67
-1481,CHEMBL192307,CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C,93.8
-1482,CHEMBL1600099,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1,93.94
-1483,CHEMBL2062572,CC(=O)Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,95.91
-1484,CHEMBL2338408,CC(C)(C)NC(=O)NCCN1CCOC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1,93.94
-1485,CHEMBL2179287,Cc1cn(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O,98.89
-1486,CHEMBL1916537,COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2,95.82
-1487,CHEMBL553,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,95.82
-1488,CHEMBL2171024,O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,95.01
-1489,CHEMBL2164565,CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C(F)(F)F)c1,95.72
-1490,CHEMBL2207669,N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl,80.29
-1491,CHEMBL1951072,COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O,95.63
-1492,CHEMBL1645496,O=c1cc(-c2cccnc2)[nH]c2cc(C(O)c3ccccc3)ccc12,97.32
-1493,CHEMBL2179275,Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,97.26
-1494,CHEMBL644,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,93.1
-1495,CHEMBL1800658,CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,97.2
-1496,CHEMBL123798,COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12,94.56
-1497,CHEMBL2179277,Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,97.13
-1498,CHEMBL494505,CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,62.94
-1499,CHEMBL572016,Cc1cnc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)[nH]1,96.09
-1500,CHEMBL2059909,CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1,62.94
-1501,CHEMBL2335887,COCCC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,98.21
-1502,CHEMBL2171022,O=C(O)COc1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,98.7
-1503,CHEMBL957,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,98.7
-1504,CHEMBL214350,Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O,99.62
-1505,CHEMBL1916272,CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,99.51
-1506,CHEMBL1689123,CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,99.31
-1507,CHEMBL2171013,Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,98.29
-1508,CHEMBL1916280,CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,99.41
-1509,CHEMBL480031,CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)C)CC1,98.54
-1510,CHEMBL17157,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,99.16
-1511,CHEMBL426851,CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C,68.13
-1512,CHEMBL275742,CC(C)NC[C@@H](O)COc1cccc2ccccc12,82.39
-1513,CHEMBL661,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,71.05
-1514,CHEMBL209689,Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O,99.51
-1515,CHEMBL87543,CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,71.05
-1516,CHEMBL1650725,Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2C)n[nH]1,71.99
-1517,CHEMBL1709327,CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C(C)O1,81.36
-1518,CHEMBL407960,COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,98.58
-1519,CHEMBL1300857,Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C,99.48
-1520,CHEMBL464081,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2,99.08
-1521,CHEMBL2220442,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,99.52
-1522,CHEMBL1624302,Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1,99.26
-1523,CHEMBL1290383,O=c1c2cc(-c3ccc(Cl)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,99.34
-1524,CHEMBL550410,O=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,97.32
-1525,CHEMBL66089,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12,96.57
-1526,CHEMBL2171039,O=C(NS(=O)(=O)c1ccccc1Cl)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,96.93
-1527,CHEMBL393717,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ccc1Cl,97.32
-1528,CHEMBL397983,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,95.23
-1529,CHEMBL2179665,Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,97.32
-1530,CHEMBL2164748,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,82.05
-1531,CHEMBL1916281,Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,98.73
-1532,CHEMBL475865,Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1,98.81
-1533,CHEMBL2110569,COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCF,79.92
-1534,CHEMBL2335911,CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1,98.09
-1535,CHEMBL1477,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,99.01
-1536,CHEMBL2348651,CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1,98.21
-1537,CHEMBL1934419,Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCS(=O)(=O)CC2)cc1,79.17
-1538,CHEMBL257991,O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,99.01
-1539,CHEMBL564607,O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1,99.23
-1540,CHEMBL1921931,C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,99.25
-1541,CHEMBL2071592,CC(C)(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1,99.4
-1542,CHEMBL480813,COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1,99.4
-1543,CHEMBL71,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,98.64
-1544,CHEMBL1191,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,93.53
-1545,CHEMBL601882,Cc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1,95.82
-1546,CHEMBL2062575,CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1,89.91
-1547,CHEMBL401874,CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21,98.76
-1548,CHEMBL1950851,CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C,92.16
-1549,CHEMBL518760,COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCCCC1,79.92
-1550,CHEMBL2057336,Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,94.79
-1551,CHEMBL2062558,N#Cc1cnn2c(N)cc(-c3ccc(F)cc3)nc12,94.56
-1552,CHEMBL521809,O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ncccn2)CC1,94.56
-1553,CHEMBL581893,COc1ccc2c(C)nc(NC(=N)N)nc2c1,78.79
-1554,CHEMBL1800656,CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,94.56
-1555,CHEMBL2059197,CCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,92.32
-1556,CHEMBL1778635,N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,97.07
-1557,CHEMBL1689127,C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1,97.13
-1558,CHEMBL1952329,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,96.09
-1559,CHEMBL570899,Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,91.46
-1560,CHEMBL2164360,CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1,98.89
-1561,CHEMBL1287979,COc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1,95.63
-1562,CHEMBL2011942,NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1,78.41
-1563,CHEMBL2098183,COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,99.01
-1564,CHEMBL1515447,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,93.94
-1565,CHEMBL2335905,C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,97.13
-1566,CHEMBL841,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,92.64
-1567,CHEMBL1945033,O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1,82.39
-1568,CHEMBL2207280,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12,95.01
-1569,CHEMBL549,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,59.66
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+C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,95.82
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+CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C(F)(F)F)c1,95.72
+N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl,80.29
+COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O,95.63
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+Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,97.26
+CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,93.1
+CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,97.2
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+Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,98.29
+CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,99.41
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+CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C,68.13
+CC(C)NC[C@@H](O)COc1cccc2ccccc12,82.39
+Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,71.05
+Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O,99.51
+CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,71.05
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+Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C,99.48
+CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2,99.08
+CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,99.52
+Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1,99.26
+O=c1c2cc(-c3ccc(Cl)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,99.34
+O=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,97.32
+Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12,96.57
+O=C(NS(=O)(=O)c1ccccc1Cl)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,96.93
+O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ccc1Cl,97.32
+CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,95.23
+Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,97.32
+COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,82.05
+Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,98.73
+Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1,98.81
+COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCF,79.92
+CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1,98.09
+COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,99.01
+CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1,98.21
+Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCS(=O)(=O)CC2)cc1,79.17
+O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,99.01
+O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1,99.23
+C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,99.25
+CC(C)(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1,99.4
+COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1,99.4
+CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,98.64
+Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,93.53
+Cc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1,95.82
+CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1,89.91
+CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21,98.76
+CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C,92.16
+COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCCCC1,79.92
+Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,94.79
+N#Cc1cnn2c(N)cc(-c3ccc(F)cc3)nc12,94.56
+O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ncccn2)CC1,94.56
+COc1ccc2c(C)nc(NC(=N)N)nc2c1,78.79
+CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,94.56
+CCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,92.32
+N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,97.07
+C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1,97.13
+CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,96.09
+Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,91.46
+CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1,98.89
+COc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1,95.63
+NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1,78.41
+COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,99.01
+CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,93.94
+C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,97.13
+CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,92.64
+O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1,82.39
+O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12,95.01
+CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,59.66
+COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(C#N)cc45)C3)nc2c1,98.61
+Cc1cc(-n2cnc3ccc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1,61.31
+C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,98.58
+CC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12,99.01
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,62.94
+OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,93.39
+NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,98.51
+CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C,64.01
+CC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,98.51
+CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,77.21
+Cc1csc(N)c1C(N)=O,67.63
+Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C,82.72
+CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C,98.4
+CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,93.24
+C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1,95.12
+Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1,93.1
+COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1,96.42
+CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1,92.8
+Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,94.44
+C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,94.56
+CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2,91.46
+O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,97.71
+CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,87.62
+C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,99.49
+N#Cc1c(O)nc(N)nc1-c1ccccc1,96.34
+O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O,96.34
+COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,96.26
+O=C1Nc2ccccc2B(O)N1c1ccccc1,82.05
+C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1,87.11
+CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCN(C)CC4)cc3)nc12,96.17
+COc1ncc(-c2cccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1,99.5
+NC(=O)c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,96.17
+Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,98.21
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],96.17
+COc1ncc(-c2cccc(C#N)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1,88.11
+c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,99.3
+Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,99.57
+O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,99.28
+O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1,91.46
+CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,99.23
+Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1,99.1
+COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1,93.67
+Cc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,89.49
+CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,94.68