Add test_data.csv

test_data.csv

@@ -0,0 +1,421 @@
+smiles,CMPD_CHEMBLID,exp
+O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,CHEMBL1807872,-0.03
+NC1=NN(CC1)c2cccc(c2)C(F)(F)F,CHEMBL274642,2.55
+COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5,CHEMBL79537,1.93
+NC(=O)NC(=O)C(Nc1ccc2CCCc2c1)c3ccccc3,CHEMBL1734492,3.3
+COc1ccc(cn1)c2ccc3nc(N)sc3c2,CHEMBL1645105,3.2
+Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5,CHEMBL402553,2.87
+Nc1ncc([nH]1)c2ccc(F)cc2,CHEMBL1649771,1.39
+O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4,CHEMBL2071095,1.4
+O=C1NC=Nc2scc(c3cccs3)c12,CHEMBL559696,2.18
+Clc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5,CHEMBL1938681,3.0
+CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O,CHEMBL1481,1.73
+COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCCCC4,CHEMBL518760,2.52
+Oc1ccc(Nc2nc(cs2)c3ccc(cc3)C#N)cc1,CHEMBL1081627,4.1
+Cn1cnc(c2ccccc2)c1C#Cc3ccnc(N)n3,CHEMBL499864,2.94
+CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,CHEMBL878,1.64
+CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C,CHEMBL1762536,3.8
+N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1,CHEMBL1927039,3.01
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)Cc3ccccc3,CHEMBL1950730,1.32
+CN1CCOc2nc(ccc12)C#Cc3ccccc3,CHEMBL1682810,3.8
+CC(=O)Nc1ccc2cnn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062564,3.44
+NC1CCN(CC1)c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl,CHEMBL550777,1.19
+CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1,CHEMBL2315158,1.9
+CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cc(ccn5)C#CC,CHEMBL2152906,4.4
+Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24,CHEMBL273235,2.4
+CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7,CHEMBL443684,0.64
+Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL235789,1.84
+CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CC4CCCO4)n2,CHEMBL515839,2.82
+NC1(CCC1)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5,CHEMBL2035039,1.6
+O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4,CHEMBL313907,1.25
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5C[C@H](O)CO5,CHEMBL384536,2.04
+Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O,CHEMBL567175,2.7
+COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,CHEMBL91428,3.9
+Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O,CHEMBL2170985,0.9
+CC(=O)Nc1nc(N)n(n1)c2ccccc2,CHEMBL1385161,-0.2
+OC(=O)c1cccnc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,CHEMBL2158834,1.71
+Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl,CHEMBL760,1.86
+Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,CHEMBL392559,1.45
+CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12,CHEMBL1349,-1.3
+CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3,CHEMBL20210,2.8
+CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,CHEMBL2036782,2.21
+O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccnc6ccccc56)cc3,CHEMBL1940279,3.88
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCOCC6,CHEMBL184271,3.19
+C[C@@H](NC1=CC(=O)CC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,CHEMBL2335904,3.2
+CN1C(=O)C=C(CCc2cccc(c2)c3ccccc3)N=C1N,CHEMBL393501,3.8
+C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,CHEMBL1499,1.4
+CC[S+]([O-])c1ncccc1C2(O)CCN(CC34CC(c5ccccc35)c6ccccc46)CC2,CHEMBL264026,2.0
+CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23,CHEMBL92484,1.57
+CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2,CHEMBL284954,2.79
+Cc1sc2ncnc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)c2c1C,CHEMBL1458025,2.7
+CC(=O)C1=CN(Cc2ccccc2)C(=O)N(Cc3ccc(F)cc3)C1=O,CHEMBL1605684,3.2
+CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occc4,CHEMBL505521,1.85
+C1Cc2ncc(c3ccc4OCCOc4c3)n2C1,CHEMBL1541257,2.33
+CC(C)OC(=O)C1=CN(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3C1=O)c5ccc(NC(=O)C(C)C)cc5,CHEMBL71917,3.5
+NC1(CCC1)c2ccc(cc2)c3ncc4cccnc4c3c5ccccc5,CHEMBL2035031,1.7
+CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,CHEMBL460,1.54
+NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5,CHEMBL2035034,1.7
+C1CC1Nc2ccc3nnc(c4ccccc4)n3n2,CHEMBL468297,3.15
+Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,CHEMBL533154,1.39
+Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1,CHEMBL69863,2.11
+O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5,CHEMBL2164850,3.44
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@H](O)CO5,CHEMBL219861,2.14
+NC1(CCC1)c2ccc(cc2)c3c(ccn4ncnc34)c5ccccc5,CHEMBL2035035,1.7
+Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2oc3ccccc3c2)c4sc(O)nc14,CHEMBL420857,2.86
+COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl,CHEMBL2094541,1.4
+CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2,CHEMBL1289926,3.8
+Cc1cc(Nc2ccccc2)n(CCC#N)n1,CHEMBL1538857,2.3
+COc1cc(OC)c(cc1NC(=O)CSc2ccncc2)S(=O)(=O)N3C(C)CCc4ccccc34,CHEMBL1951081,2.82
+COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccc3)c2,CHEMBL1779014,3.76
+O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccn4,CHEMBL364069,0.7
+CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O,CHEMBL217354,3.44
+COc1ccc(NC(=O)c2ccnc(N)n2)cc1,CHEMBL391565,1.72
+CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cc2,CHEMBL2086656,3.9
+C1CN2C[C@@H](N=C2S1)c3ccccc3,CHEMBL1454,0.81
+Nc1c(NC2CCCC2)nc(nc1N3CCOCC3)C#N,CHEMBL472618,2.59
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCCC4,CHEMBL205465,4.07
+C[C@H]1[C@@H]2CN(CCN3CCOCC3)CC[C@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,CHEMBL1922267,2.87
+C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c3cc4c(cn(C)c4cc3Cl)C(=O)C(=O)N(C)C,CHEMBL514201,3.6
+CCCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24,CHEMBL1887445,3.2
+Cc1cccc(c1)N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]3CN4CCC3CC4,CHEMBL1779045,2.24
+NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccncc4,CHEMBL1287891,0.77
+CN1C(=O)c2c(onc2c3ccccc3)C=C1c4ccncc4,CHEMBL393714,2.61
+Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC3CC3,CHEMBL1212988,2.53
+COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1,CHEMBL1198335,3.9
+COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,CHEMBL250124,3.61
+CC1(CC1)c2c(cnn2c3ccc(cc3)C(=O)O)C(=O)NC4C5CC6CC(CC4C6)C5,CHEMBL2177608,1.11
+[O-][N+](=O)c1ccc2c(c1)nc3CCCCCn23,CHEMBL1399152,2.58
+NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F,CHEMBL1624529,0.3
+O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,CHEMBL2207285,3.67
+COc1cc(ccc1Cn2ncc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,CHEMBL22033,1.8
+CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4,CHEMBL2177390,1.3
+CCCc1c(O)c(ccc1OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)C(=O)C,CHEMBL424378,1.9
+Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,CHEMBL51,2.9
+Oc1ccc(CCNCCS(=O)(=O)CCCOCCSc2ccccc2)c3sc(O)nc13,CHEMBL326642,2.68
+CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,CHEMBL1464,0.86
+CC(C)NC(=O)c1cnc(N2CCC(CC2)N3C(=O)OCc4ccccc34)c(Cl)c1,CHEMBL561368,3.57
+NC1=NC(Nc2c(F)ccc(F)c12)c3occc3,CHEMBL354788,1.2
+Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,CHEMBL184721,3.2
+CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3,CHEMBL254370,2.14
+CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,CHEMBL1064,3.7
+O[C@@H](CNCCSCCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,CHEMBL1807817,2.54
+CS(=O)(=O)Cc1cc(nc(n1)c2cccc3cc[nH]c23)N4CCOCC4,CHEMBL2325701,2.8
+C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4ncc(F)cn4,CHEMBL2086689,3.4
+CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2,CHEMBL126,0.67
+CC(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(OC6CN(C6)C7CCS(=O)(=O)CC7)n(C)c5n3,CHEMBL2216902,2.9
+FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,CHEMBL1486187,2.06
+COc1ccc(NC(=O)CSc2nnc(C)n2c3ccc(C)cc3)cc1,CHEMBL213294,2.94
+Cc1nc2nc(nn2c(O)c1Cc3ccccc3)c4cccnc4,CHEMBL1720347,1.52
+CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F,CHEMBL1312533,2.79
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,CHEMBL101,0.45
+C[C@H](Nc1ccc2ncn(c3cc([nH]n3)C4CC4)c2n1)c5ncc(F)cn5,CHEMBL2151319,2.74
+COc1cc2c(NC(=O)Nc3c(Cl)cccc3Cl)ncnc2cc1OCC4CCN(C)CC4,CHEMBL216749,2.7
+C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4,CHEMBL2107486,2.1
+O=C(CSc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,CHEMBL331019,3.6
+C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,CHEMBL1405,3.4
+C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,CHEMBL135,3.72
+O=C(NC1CCCCC1)c2cccnc2Sc3ccccc3,CHEMBL1870155,3.01
+COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,CHEMBL2088121,-0.62
+O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)c4ccc(O)c5NC(=O)C=Cc45,CHEMBL1683934,2.16
+Cc1ccc(cc1)n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C,CHEMBL1562923,2.5
+COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC,CHEMBL219445,4.04
+Nc1ccc(cc1)S(=O)(=O)N2CCCC2,CHEMBL1302214,0.98
+CC1CCN(CC1)C(=O)c2scc3OCCOc23,CHEMBL1345229,2.26
+FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5,CHEMBL586702,3.04
+OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,CHEMBL445102,2.25
+COc1cc(c(OC)nn1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,CHEMBL1783285,2.75
+Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,CHEMBL414017,2.22
+CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4,CHEMBL1684984,1.2
+CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,CHEMBL473967,1.32
+CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56)CC1,CHEMBL521851,3.3
+Nc1c(NC2CCOC2)nc(nc1N3CCOCC3)C#N,CHEMBL446519,1.6
+COc1cc2c(Nc3ccc(F)cc3F)c(cnc2cc1N4CCN(C)CC4)C(=O)N,CHEMBL480618,1.75
+CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,CHEMBL595,2.8
+NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1,CHEMBL1952147,2.19
+NC(=N)c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc4cc(Br)ccc4c3,CHEMBL62746,0.36
+FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl,CHEMBL193240,3.95
+CC(C)CNCc1ccc(cc1)c2ccccc2S(=O)(=O)N3CCCC3,CHEMBL1818341,1.9
+CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F,CHEMBL140642,3.0
+Nc1ncnc2sccc12,CHEMBL1972934,1.19
+CCN(CC)c1ccc(cc1)c2nn3c(nnc3s2)c4[nH]nc5CCCc45,CHEMBL1329237,3.37
+CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6ncnn6C,CHEMBL2087844,3.8
+CN1SC(=NC1=O)NCc2ccccc2,CHEMBL263655,1.2
+CN(C1CCN(Cc2nc3CCCCc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,CHEMBL2010843,2.5
+CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,CHEMBL2208437,1.21
+COc1ccc(C=NN=Cc2ccc(OC)c(OC)c2)cc1OC,CHEMBL1870384,3.38
+COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3occc3,CHEMBL1545465,2.42
+CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F,CHEMBL2110360,3.13
+NC(=N)Nc1cc(Cl)nc(n1)c2ccccc2,CHEMBL422329,2.16
+COc1ccc2c(c1)c(CC(=O)O)c(C)n2c3ccnc4cc(Cl)ccc34,CHEMBL213029,1.68
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)Cc3ccccc3,CHEMBL1950725,0.81
+COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN5CCC(CO)CC5,CHEMBL216769,2.11
+CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,CHEMBL11144,2.22
+O=C(Nc1ccccc1)c2oc3ccccc3c2,CHEMBL1477550,3.44
+Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3,CHEMBL254359,1.2
+COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3,CHEMBL408194,2.55
+NC1(CCC1)c2ccc(cc2)c3ncc4ncccc4c3c5ccccc5,CHEMBL2035028,2.0
+CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C2CCCCC2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,CHEMBL11428,2.87
+Nc1ncnc2sc(nc12)c3c(ncn3C[C@H]4CCCO4)c5ccccc5,CHEMBL1079772,2.65
+COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)c5nn[nH]n5,CHEMBL311862,2.7
+NC12CCC(CC1)(CC2)c3ccccc3,CHEMBL288524,0.29
+CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13,CHEMBL809,3.15
+CN(c1ccnc(Nc2cc(cc(c2)N3CCN(C)CC3)N4CCOCC4)n1)c5cc(CO)ccc5C,CHEMBL1762539,2.61
+CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1,CHEMBL1201,3.16
+Nc1n[nH]c(Nc2ccccc2)n1,CHEMBL1449167,1.06
+O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3,CHEMBL1940315,1.4
+CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4N(CCc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25,CHEMBL464552,2.61
+CCCSc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,CHEMBL2153184,2.61
+COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,CHEMBL201307,2.89
+OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL564607,2.48
+Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,CHEMBL313206,0.53
+Nc1cc(nc2c(cnn12)C#N)c3cccs3,CHEMBL2062555,2.3
+Oc1ccc(cc1)c2ccc3cc(O)ccc3c2,CHEMBL191974,4.0
+O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O,CHEMBL562310,3.28
+COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)N5CCCC5)N6CCN(CC6)C(=O)C,CHEMBL1809223,3.5
+C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc4ccc(F)cc4C(=O)N)c5ccc(F)cc5,CHEMBL2147569,3.8
+Oc1ccc(cc1)c2csc(n2)c3ccc(O)cc3,CHEMBL456381,3.7
+CC(C)(C)c1cc(O)n2nc(N)nc2n1,CHEMBL1508448,-0.2
+COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCN(CC2)C3CCN(C)CC3,CHEMBL2087421,-0.4
+C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C,CHEMBL2107366,2.9
+COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4occc4)c(OC)c1,CHEMBL472455,3.09
+CN(c1ccnc(Nc2cc(CN3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C,CHEMBL1762541,3.0
+Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(CCC(=O)Nc4ccccc4F)CC3,CHEMBL409494,2.76
+Clc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCNCC3,CHEMBL2048864,0.68
+C[C@@H](NC1=CC(=O)NCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,CHEMBL2335905,3.02
+CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2,CHEMBL358325,2.58
+Cc1onc(n1)c2ccc(OCC3CN(C3)c4ccc(C)nn4)cc2,CHEMBL1835918,2.62
+O=C(Nc1nnn[nH]1)C2=CC(=C3C=CC=CN3C2=O)Oc4ccccc4,CHEMBL2104625,0.67
+CC(=O)Nc1ccc2ccn(c3cc(Nc4ccn(C)n4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062570,3.57
+FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2,CHEMBL652,1.13
+CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,CHEMBL480601,3.84
+CCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3,CHEMBL2312933,2.6
+NS(=O)(=O)c1ccc(NCc2ccccc2)cc1,CHEMBL2104196,1.7
+O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45,CHEMBL1947153,1.99
+CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4,CHEMBL1201203,1.49
+OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O,CHEMBL66953,2.03
+CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1,CHEMBL1824832,2.94
+CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(CC)noc13,CHEMBL279053,3.92
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2C[C@@H]3CC[C@H]2N(CCc4ccccc4)C3,CHEMBL1950864,1.64
+FC(F)(F)Oc1ccc(CNC(=O)C2N(CC3CC(F)(F)C3)C(=O)c4ccccc24)cc1,CHEMBL2164377,3.9
+CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,CHEMBL318021,2.4
+Oc1ccc(cc1)c2cnc3ccccc3n2,CHEMBL1730860,3.3
+CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCCC4)n1)c5cc(CO)ccc5C,CHEMBL1762537,4.2
+OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3,CHEMBL1559397,-0.8
+CN1CCCC1c2cccnc2,CHEMBL440464,0.5
+CNC(=O)c1ccc(CCC(COc2ccc(cc2)c3cccc(c3)[N+](=O)[O-])N4C(=O)CSC4=O)cc1,CHEMBL128514,3.5
+COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2,CHEMBL605785,2.98
+CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC(Cc3ccccc3)CC2,CHEMBL1430943,3.44
+COc1cccc(c1)C(=O)N2CCC(CC2)N3C(=O)Nc4ccccc34,CHEMBL251202,2.65
+CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13,CHEMBL272282,1.63
+O=C(NC1CCCC1)C(N(Cc2occc2)C(=O)c3ccc([nH]3)c4ccccc4)c5ccncc5,CHEMBL1574150,4.36
+O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,CHEMBL1946026,2.75
+COc1cc(N2CC[C@H](C2)N(C)C)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,CHEMBL376813,2.7
+CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2,CHEMBL230641,4.21
+COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,CHEMBL1831130,1.55
+Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5c4,CHEMBL107920,3.84
+CC(=O)Nc1ccc2CCN(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062566,3.3
+C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nnc(C)c5c4,CHEMBL2172001,1.93
+NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CNC3CCCC3)cc2,CHEMBL453053,1.22
+CC(=O)Nc1ccc2ccn(c3cc(NC4COC4)n5ncc(C#N)c5n3)c2c1,CHEMBL2062571,2.24
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4,CHEMBL2110732,4.1
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O,CHEMBL1214185,1.8
+O[C@@H](CNCCc1cccc(CN2CCCC2)c1)c3ccc(O)c4NC(=O)Sc34,CHEMBL1945294,-0.28
+CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cncc(Br)c5,CHEMBL2152918,3.4
+COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1,CHEMBL259850,2.9
+O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4oc5ccccc5c4C3,CHEMBL2164668,3.01
+[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5,CHEMBL440335,4.5
+CC(C)(C)c1cc2nc3C(=O)N(Cc4ccccc4)Cc3c(O)n2n1,CHEMBL1491421,1.9
+O=C1C=C(Oc2c1cccc2c3cccc(c3)c4ccsc4)N5CCOCC5,CHEMBL488881,4.2
+CS(=O)(=O)c1ccc2nc(sc2c1)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,CHEMBL2070947,1.49
+CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,CHEMBL10975,2.02
+NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2,CHEMBL452530,1.2
+O=C(N1CCCCC1)c2scc3CCCCc23,CHEMBL1346348,3.16
+COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,CHEMBL1914480,0.83
+CC(=O)c1ncccc1NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O,CHEMBL1956334,3.01
+Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,CHEMBL621,2.67
+CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F,CHEMBL14516,2.0
+CN1CCOc2cc(COC3CCCCC3)cnc12,CHEMBL1682836,3.1
+CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NC3(CC3)C#N,CHEMBL481611,2.9
+O[C@H](CNC(=O)N1C(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,CHEMBL2208432,4.46
+C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO,CHEMBL260091,2.03
+Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O,CHEMBL1917462,0.92
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2,CHEMBL1950722,1.65
+Clc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C3CC3,CHEMBL1721498,2.72
+OC(=O)c1ccccc1Cn2nnc(n2)c3cccc(OCc4ccc5ccccc5n4)c3,CHEMBL280713,2.1
+Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,CHEMBL1073,0.31
+CC(C)Oc1cc(n[nH]1)n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc23,CHEMBL2151323,2.41
+C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3,CHEMBL2333941,0.8
+Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NCc4ccccc4,CHEMBL1916086,1.9
+c1ccc(cc1)c2nnc(s2)c3ccccc3,CHEMBL1592130,4.2
+O=C(N1CCN(CC1)c2ncccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3,CHEMBL521809,2.13
+Nc1nc(OCc2nccs2)nc3c1ncn3[C@@H]4O[C@H](CF)[C@@H](O)[C@H]4O,CHEMBL1807855,0.47
+CCCN[C@H]1CCc2nc(N)sc2C1,CHEMBL301265,3.15
+Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL235579,2.18
+C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)c3c(C)cc4c(C(=O)NC[C@H](C)c5ccccc5)c(O)c(O)cc4c3O)c6ccccc6,CHEMBL1094250,3.48
+Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4,CHEMBL2107729,3.02
+CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O,CHEMBL1608462,3.8
+CC1(C)N(Cc2ccnc(c2)N3CCOCC3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4,CHEMBL1762157,3.73
+CCOC(=O)C1(CCCN(CC2CC2)C1)c3cccc(O)c3,CHEMBL1190521,1.89
+Cn1c(nc2ccccc12)c3ccc(O)nc3,CHEMBL1382733,1.2
+CC(C)Oc1cc(OCCc2cccnc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,CHEMBL193757,0.81
+Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4,CHEMBL1290746,2.6
+CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)N3CCc4ccccc34)nn2,CHEMBL1703518,3.9
+C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C5CC5,CHEMBL2086691,3.1
+CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4,CHEMBL2029359,1.92
+C(CNCc1ccccc1)NCc2ccccc2,CHEMBL193646,0.73
+NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,CHEMBL1684,1.78
+COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,CHEMBL184659,2.7
+O=C1CCOc2nc(\C=C\c3ccccc3)ccc12,CHEMBL1682824,3.2
+CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1,CHEMBL2216859,3.49
+CC1N(C(=O)c2ccccc2)c3ccccc3NC1=O,CHEMBL1889452,2.11
+O[C@H](CNC(=O)c1n[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,CHEMBL2208429,2.95
+NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(C4CC4)c5ccc(Cl)cc5,CHEMBL2325983,3.4
+CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc3N(CC(C)C)C(=O)N(C)C(=O)c13,CHEMBL387125,2.23
+CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2,CHEMBL2036576,2.36
+Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4,CHEMBL2177165,2.83
+CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,CHEMBL1604571,-0.2
+CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1,CHEMBL1770477,4.23
+Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,CHEMBL741,1.38
+Clc1ccc(cc1)C2(CCCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,CHEMBL2036739,3.72
+Fc1ccc(CN2CCN(CC2)C3=Nn4c(CC3)nnc4C(F)(F)F)cc1,CHEMBL2346972,2.8
+CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3,CHEMBL216981,2.32
+COc1ccc(cc1)C(=O)NCc2cn(nn2)c3cc(C)nc4ccc(OC)cc34,CHEMBL1783119,3.5
+Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,CHEMBL585,1.16
+CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3,CHEMBL335744,2.7
+COc1cc2ncn(c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)O)c2cc1OC,CHEMBL474432,0.84
+CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O,CHEMBL1886726,1.73
+C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6,CHEMBL575448,3.16
+CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2,CHEMBL2057372,0.96
+COc1ccccc1c2nnc(N)[nH]2,CHEMBL499028,0.91
+CN1CCN2C(C1)c3ccccc3Cc4cccnc24,CHEMBL654,2.82
+O=C1CCOc2nc(ccc12)C#CC3CCCC3,CHEMBL1682822,3.0
+Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2,CHEMBL250961,4.0
+NC(=O)N1c2ccccc2CC(=O)c3ccccc13,CHEMBL1068,1.28
+CC1CC(=O)Nc2ccccc2N1,CHEMBL2142704,0.56
+Cc1cc(C(=O)CN2C=C(C=CC2=O)C(F)(F)F)c(C)n1Cc3ccccc3,CHEMBL1359777,3.46
+COc1ccc(cc1)c2cc(Nc3ccn(C)n3)n4ncc(C#N)c4n2,CHEMBL2062561,2.97
+O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cnccc5c4)CN1C6CC6,CHEMBL2147033,3.32
+N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34,CHEMBL1789941,2.55
+CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,CHEMBL418822,3.05
+[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4,CHEMBL379787,3.3
+CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2,CHEMBL1770471,3.69
+NC1(CCC1)c2ccc(cc2)c3nn4cccc4cc3c5ccccc5,CHEMBL2035018,3.3
+Clc1ccc2OC(=O)Nc2c1,CHEMBL1371,2.16
+O=C1CCOc2nc(CCc3ccccc3)ccc12,CHEMBL1682825,2.5
+CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F,CHEMBL2041980,2.4
+COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,CHEMBL1916532,1.46
+Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1,CHEMBL119385,2.74
+C[C@H](NC(=O)c1c(C)nn(C2CCOC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,CHEMBL1934423,0.78
+O=C1NC=Nc2[nH]ncc12,CHEMBL1467,-0.42
+Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46,CHEMBL1213085,3.55
+O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2,CHEMBL976,2.43
+Cc1nnsc1C(=O)Nc2ccccc2,CHEMBL1607641,0.97
+O=C(COc1ccccc1)N2CCOCC2,CHEMBL237616,0.75
+CN1CCN(CC1)c2ncnc3c2sc4nc(C)cc(C)c34,CHEMBL1559730,3.2
+COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,CHEMBL74355,1.7
+O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3,CHEMBL1975242,1.94
+C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,CHEMBL75880,3.02
+CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O,CHEMBL813,-0.9
+Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccncc5,CHEMBL1180288,0.7
+CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14,CHEMBL182150,3.13
+COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N,CHEMBL2164670,3.57
+Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3,CHEMBL409493,2.31
+C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2,CHEMBL142715,3.3
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ccccc34)c2C(=O)N5CC[C@@H](O)C5,CHEMBL205807,2.35
+O=C(NCCSCc1ccccc1)c2ccccc2,CHEMBL1165028,3.3
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)c3ccccc3,CHEMBL1950724,0.82
+CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O,CHEMBL306262,3.2
+CN(C1CCN(C)CC1)c2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2,CHEMBL366080,1.8
+Cc1ccc2c(n1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,CHEMBL1917461,0.35
+Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1,CHEMBL14690,1.13
+OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4,CHEMBL551765,2.53
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cccc4ncccc34)c2C(=O)N5CC[C@@H](O)C5,CHEMBL204476,1.98
+Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccccn4)C3=O,CHEMBL1180299,1.1
+CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,CHEMBL1515447,2.36
+Clc1cccc(c1Cl)n2nnnc2NCc3ccccc3Oc4ccccn4,CHEMBL1628691,3.62
+OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3,CHEMBL1689115,1.01
+Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1,CHEMBL1623,3.39
+C[C@@H](NCc1ccccc1c2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2)c5ccccc5,CHEMBL1947155,2.28
+Cc1ccccc1c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c5ccccc25,CHEMBL1987793,3.89
+CC(CN1CCCCC1)C(=O)c2ccc(C)cc2,CHEMBL1076211,1.65
+Fc1ccc(NC(=O)c2cccnc2Oc3ccccc3)cc1,CHEMBL1471868,3.19
+Clc1ccc(CC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,CHEMBL235581,1.49
+C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F,CHEMBL316388,1.5
+NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5,CHEMBL2035030,2.2
+CN(C)C(=O)CN1CCN(CCc2c([nH]c3sc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6)CC1,CHEMBL401193,4.13
+CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,CHEMBL1480987,2.31
+CCOc1ncc(C)c2NC(=C([C@@H](c3ccc(cc3OC)C#N)c12)C(=O)N)C,CHEMBL2181927,2.51
+CC(=O)Nc1nc(C)c(s1)c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2,CHEMBL1233655,0.55
+COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4,CHEMBL150606,3.2
+COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1,CHEMBL87388,3.52
+C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6,CHEMBL256576,2.82
+CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2,CHEMBL2141746,1.55
+FC(F)(F)c1nnc2ccc(nn12)N3CCCCC3,CHEMBL1732699,3.0
+O=C(Oc1ccccc1)N2CCOCC2,CHEMBL1332736,1.3
+Clc1ccc(cc1C(=O)NCC2CCCCC2)N3N=CC(=O)NC3=O,CHEMBL1779497,1.26
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc(Cl)c3Cl)c2C(=O)N4CC[C@@H](O)C4,CHEMBL205245,1.61
+CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O,CHEMBL370252,0.74
+COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1,CHEMBL1940108,3.11
+NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-],CHEMBL1481866,1.7
+Clc1ccccc1c2cnn[nH]2,CHEMBL1909734,2.68
+OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O,CHEMBL551360,2.62
+O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34,CHEMBL1945035,1.58
+Clc1ccc(N2CCN(CC2)C(=O)COCc3cscn3)c(Cl)c1,CHEMBL1290331,3.07
+Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F,CHEMBL1086580,3.07
+Oc1ccc2C(=O)C=C(Oc2c1)N3CCOCC3,CHEMBL197536,1.0
+COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C,CHEMBL74380,0.7
+Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,CHEMBL2178393,2.0
+[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F,CHEMBL90531,3.2
+[O-][S+](c1ccccc1)c2ccc3nnnn3n2,CHEMBL271023,0.79
+O=C1C=COc2cc(OCc3ccccc3)ccc12,CHEMBL144960,3.33
+Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F,CHEMBL373250,2.4
+CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,CHEMBL42,3.08
+Nc1c(NC2CC3CCC2C3)nc(nc1N4CCOCC4)C#N,CHEMBL470915,3.53
+NC(=N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N,CHEMBL1962631,-0.56
+CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)C4CCC4,CHEMBL181502,3.2
+CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5,CHEMBL1499868,4.48
+NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6,CHEMBL1079175,2.5
+CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2,CHEMBL404957,1.11
+Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14,CHEMBL1617016,3.12
+Oc1ccccc1OC(=O)c2cccc3ccccc23,CHEMBL1392670,4.4
+O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc3cccc(c3)C#N,CHEMBL2208436,3.09
+C1Oc2ccccc2C3=NN(CC13)c4ccccc4,CHEMBL1712280,4.28
+COc1ccc(Cc2c(N)n[nH]c2N)cc1,CHEMBL284275,0.2
+CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl,CHEMBL2216830,2.04
+CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34,CHEMBL2171169,2.2
+CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2,CHEMBL1852688,3.7
+COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,CHEMBL15245,1.65
+Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,CHEMBL143305,3.72
+CNCCCC12CCC(c3ccccc13)c4ccccc24,CHEMBL21731,0.89
+COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1,CHEMBL492234,2.6
+CC1(CC1)c2nc(ncc2C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4)N6CCOCC6,CHEMBL2158534,2.0
+C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4,CHEMBL1650698,2.47
+Cc1cc(CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O)c(C)cn1,CHEMBL1784338,1.43
+Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,CHEMBL235392,1.55
+O=C1CCOc2cc(COc3ccccc3)ccc12,CHEMBL1682820,3.0
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4,CHEMBL299672,3.13
+CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(OCC(C)C)cc3C24N=C(C)C(=N4)N,CHEMBL2152917,3.4
+O=C(COc1ccccc1)c2ccccc2,CHEMBL239513,2.87
+Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,CHEMBL1412343,2.7
+OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4,CHEMBL12980,1.19
+O=C1NC(=NC(=C1C#N)c2ccccc2)SCCc3ccccc3,CHEMBL1082812,1.71
+N(c1ccccc1)c2cc(Nc3ccccc3)[nH]n2,CHEMBL1415894,3.8
+C[C@H](NC(=O)c1c(C)nn(C2CCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,CHEMBL1934414,2.0
+COc1ccccc1Cn2c(C)nc3ccccc23,CHEMBL1310086,3.47
+O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,CHEMBL1807822,2.28
+CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,CHEMBL1096,1.1
+COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@@H]4CC[C@H](CC4)OCCO)C2=O,CHEMBL1234354,2.2
+NC(=NC#N)c1sc(Nc2ccccc2)nc1N,CHEMBL578288,2.91
+OB1N(C(=O)Nc2ccccc12)c3ccccc3,CHEMBL168899,1.4
+COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1,CHEMBL1235773,2.55
+Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,CHEMBL2087849,4.33
+CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C,CHEMBL2031236,2.06
+CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CC6CCC(C5)O6,CHEMBL2325699,2.6
+CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occn4,CHEMBL475386,1.14
+C(CCCCNc1cc(nc2ccccc12)c3ccccc3)CCCNc4cc(nc5ccccc45)c6ccccc6,CHEMBL528217,2.27
+Clc1ccc(N2CCN(CC2)C(=O)CCCc3ccncc3)c(Cl)c1,CHEMBL1289785,3.93
+COc1cc(ccc1N2CC[C@@H](O)C2)N3N=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,CHEMBL469790,3.15
+CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2,CHEMBL190044,3.77
+CCCSc1ncccc1C(=O)N2CCCC2c3ccncc3,CHEMBL2153181,1.95
+Oc1ncnc2scc(c3ccsc3)c12,CHEMBL1527751,2.25
+OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4,CHEMBL317462,3.14