ID,Smiles,Y
CHEMBL2402900,CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN(C)S(C)(=O)=O)CC3)cccc2[nH]1,0
CHEMBL245552,Cc1ccc(S(=O)(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)cc1,0
CHEMBL2402897,CC(C)c1nc2c(C(=O)NCC3CCN(CCN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1,0
CHEMBL4635154,C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12,0
CHEMBL1088240,COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,1
CHEMBL593472,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1,0
CHEMBL4173272,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(S(N)(=O)=O)cc3)cnc-2c1O,0
CHEMBL45,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0
CHEMBL569962,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cccc(C)c2n1,1
CHEMBL1098483,COc1cc(N2CCN(C3CCN(c4cccc5cc(F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4208941,C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N)ncnc21,0
CHEMBL564510,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O,0
CHEMBL1650408,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(I)c1=O,0
CHEMBL3769827,CCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0
CHEMBL611929,O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O,0
CHEMBL2205592,O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F,1
CHEMBL4447509,O=C(Nc1ccc(O)c2ncccc12)c1ccc(OC(F)F)c(OCC2CC2)c1,0
CHEMBL4205805,CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1553629,CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,1
CHEMBL3357884,CCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL3133075,CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC,1
CHEMBL1650404,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O,0
CHEMBL469894,COc1ccc(C(NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL593214,Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O,0
CHEMBL3235777,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2cc(Cl)ccc21,0
CHEMBL1081647,O=C(Nc1cccc(-c2ccnc3c(-c4cnn(CCN5CCCC5)c4)cnn23)c1)c1cccc(C(F)(F)F)c1,1
CHEMBL4168071,C=C(C)[C@@H]1CC[C@]2(NCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL590578,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)nc21,1
CHEMBL4214724,CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1,1
CHEMBL3402692,Cc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)C)sc1C(=O)O,0
CHEMBL3400450,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC,1
CHEMBL3827026,C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL2391380,CCCCCN(C)C(=O)CN1CCCNCC1,1
CHEMBL4218208,COc1ccc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1,0
CHEMBL4282695,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncccn4)c3)cc12,0
CHEMBL494400,Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c[nH]1,0
CHEMBL4174855,C=C(C)[C@@H]1CC[C@]2(NC(=O)CN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4210264,C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21,0
CHEMBL4129678,Oc1ccc2[nH]c(-c3ccc4c(Cl)cc(Cl)c(O)c4n3)cc2c1,0
CHEMBL3603922,N#Cc1cc(C#N)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1,0
CHEMBL4215544,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,1
CHEMBL1808992,CN1C2CCC1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2,1
CHEMBL1683436,CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1,0
CHEMBL4435546,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCC3)cc2)CC1,1
CHEMBL4458840,COc1ccc2[nH]cc(CCN(C)Cc3ccc(-c4ccc(O)cc4)o3)c2c1,1
CHEMBL3326471,COc1cc(-c2nccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC,0
CHEMBL2398477,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0
CHEMBL4450777,O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL4461846,Cc1ccc2c(C(CC#N)c3ccccc3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL3356522,[2H]C([2H])(Nc1nc(-c2ccccc2C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ncc1C)c1ccc(-n2ccnn2)cc1,1
CHEMBL4211977,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3[nH]ncc23)CC1,0
CHEMBL2402901,COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1,0
CHEMBL1779353,CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12,0
CHEMBL4569252,CCCCCCN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL1683434,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNCC(F)(F)F)cc3)[nH]n2)c1,1
CHEMBL4641486,C[C@@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O,0
CHEMBL3337541,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)cc3F)CC2)cc1F,1
CHEMBL4459796,Cc1ccc2c(C(c3cccs3)C(C#N)C#N)c(-c3ccccc3)[nH]c2c1,1
CHEMBL3651966,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,0
CHEMBL4216370,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL1808636,Cc1cccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1,1
CHEMBL2403341,O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL219046,O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,1
CHEMBL1818052,COCCCC[C@@](O)(c1ccccc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL595936,CCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL4642568,C[C@@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12,0
CHEMBL195217,Oc1cccc(-c2ccc3cc(O)ccc3c2)c1,1
CHEMBL4293302,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)COC4)c3)cc12,0
CHEMBL4463167,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1nc-2c[nH]1,1
CHEMBL4204345,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL2391367,CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1,0
CHEMBL2346713,Cc1nc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccc1F,0
CHEMBL2087333,COC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2,0
CHEMBL320218,C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1,1
CHEMBL1760331,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,0
CHEMBL1650420,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2cc[nH]c2)c1=O,0
CHEMBL4527998,O=C(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2,0
CHEMBL1683311,COCCNCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)[nH]n2)cc1,0
CHEMBL3621988,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1,0
CHEMBL4210243,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccnn4C)c3c2)cc1,0
CHEMBL1760602,Cc1c2c(n3c1CCCNCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL393816,O=C(O)CC#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,1
CHEMBL1650439,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O,0
CHEMBL3259946,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F,1
CHEMBL2376390,CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC(F)(F)C6)c5c4c3)ccc2C1,1
CHEMBL561310,COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12,0
CHEMBL1169631,CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL593473,CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL1275764,CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OC(C)C)o1,0
CHEMBL395687,CCNC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL4583876,O=C(O)[C@H]1CC[C@](F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL552313,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCOC3=O)ccc12)C(=O)O,0
CHEMBL227089,COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC,0
CHEMBL4548580,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1,0
CHEMBL1672204,Cc1ccc(Nc2nc(-c3ccncc3)cs2)nc1,1
CHEMBL1683873,Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl,1
CHEMBL3398171,COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL1760613,Cc1c2c(n3c1CCCN(C)C[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3261873,C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0
CHEMBL1835213,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(C)C4)n3)cc2)C1=O,1
CHEMBL4204610,CCN(CC(C)C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL368052,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(OC)ccc54)CC3)ccc21,0
CHEMBL3408946,C[C@@H]1CN(Cc2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)O1,0
CHEMBL4280585,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)nc4)cnc23)c2ccccc12,0
CHEMBL4636247,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1,1
CHEMBL3217189,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C,1
CHEMBL3603920,N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccccn3)ncn2)c1,0
CHEMBL563465,O=C(NCC(c1ccccc1)c1ccccc1)c1cccnc1,1
CHEMBL4516158,COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(C#N)cc4)cc3)cc2c1,1
CHEMBL4558868,O=C(Oc1cncc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL2403340,O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL4574299,Fc1ccc2[nH]cc(CCN3CCN(c4nsc5ccccc45)CC3)c2c1,1
CHEMBL3746329,O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1,0
CHEMBL1829485,C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C,0
CHEMBL566658,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1,0
CHEMBL226403,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,0
CHEMBL4063810,[2H]C(c1[nH]cnc1C(C)(C)C)=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,0
CHEMBL568852,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1,1
CHEMBL4437112,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL4217127,Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3Cc3ccccc3)c(=O)n2c1,1
CHEMBL4475559,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3cc(Cl)ccc3F)OC1=O)c1nc(Cl)c-2[nH]1,1
CHEMBL246530,CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1,0
CHEMBL4168814,C=C(C)[C@@H]1CC[C@]2(NCCNC3CCN(S(C)(=O)=O)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4527625,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC[C@@H]23)CC1,0
CHEMBL1922986,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3F)cccc21,1
CHEMBL3633902,COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C,0
CHEMBL3752385,Cc1nc(-c2cc3cc(NCc4ccccc4)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL594176,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(Cl)cc(S(C)(=O)=O)c2)c1,0
CHEMBL591473,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL1778602,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21,1
CHEMBL1650438,N[C@@H]1CCCN(c2cc(=O)[nH]c(=O)n2Cc2ccccc2Br)C1,0
CHEMBL525388,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1,1
CHEMBL4164242,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O,0
CHEMBL3102995,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(Cl)c1,1
CHEMBL4288905,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12,0
CHEMBL1760339,COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
CHEMBL1808985,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1,1
CHEMBL1835216,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)n3)cc2)C1=O,1
CHEMBL1097160,CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F,1
CHEMBL2181643,Cn1c(-c2cnccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL1835123,CC(C)N1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL4441488,Fc1ccc2[nH]cc(CCCCN3CCN(c4nsc5ccccc45)CC3)c2c1,1
CHEMBL2205774,CNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1,0
CHEMBL4576877,N#Cc1ccc2c([C@@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL3741713,COc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4cccs4)s3)C(N)=O)cc2)c1,0
CHEMBL4448754,COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1,0
CHEMBL3357903,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N(C)C(C)C,1
CHEMBL3408867,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCCC2)cnc1C=CC(=O)O,0
CHEMBL1087669,CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1,1
CHEMBL3402688,Cc1nc(-c2ccc3c(c2)c(Cl)cn3C(C)C)sc1C(=O)O,0
CHEMBL1083430,CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O,0
CHEMBL2391353,O=C(CN1CCN2CCC[C@H]2C1)NC1CCCCC1,1
CHEMBL4525527,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL2012898,Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2,0
CHEMBL392760,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,1
CHEMBL1916559,O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21,0
CHEMBL1084409,Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2CN2CCN(C)CC2)ccc2[nH]ccc12,1
CHEMBL4209360,CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1271427,NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)C(C3)C2,1
CHEMBL594025,Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1,0
CHEMBL4127234,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(-c4ccccn4)cc3)o2)cc1,1
CHEMBL4215237,COc1cc(NCCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1,0
CHEMBL404519,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1
CHEMBL3763188,Cn1ccnc1C1c2nnc(O)c3cc(F)cc(c23)NC1c1ccccc1,0
CHEMBL562374,CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12,0
CHEMBL590478,O=C(c1ccc(N2CCOCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL4212701,Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12,1
CHEMBL569745,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNC(C)(C)C3)nc2c1,1
CHEMBL2069641,O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccccc2)CC1,0
CHEMBL4561073,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=C2NC(=O)c3ccccc32)cc1,0
CHEMBL2431621,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)ccc2F)cc1F,1
CHEMBL2324595,CC(C)n1nc(C(F)c2cccc(Cl)c2Cl)c2c(N)ncnc21,1
CHEMBL1088056,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(N(C)C)CC3)cc2)ccc2[nH]ccc12,0
CHEMBL1092402,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21,0
CHEMBL482072,O=C(COc1ccccc1)NC(c1ccccc1)c1cc(F)c2cccnc2c1O,1
CHEMBL1829475,Cc1cc(O)nnc1-c1ccc(OCCCN2CCC[C@H]2C)cc1,0
CHEMBL3746480,O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1,0
CHEMBL3770726,O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1,1
CHEMBL3823354,Cc1cc(C2C=CN=CN2)c(C)s1,0
CHEMBL4209516,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccsc23)CC1,0
CHEMBL1829762,CC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O,0
CHEMBL3422102,O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL4472767,Fc1cccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1,1
CHEMBL3753402,Cc1nc(-c2cc3cc(OC4CCCC4)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL2333884,NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,0
CHEMBL3747269,Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21,0
CHEMBL2403736,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3nccs3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3354952,CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL3603915,N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1,1
CHEMBL1085066,CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O,1
CHEMBL559585,COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12,0
CHEMBL3355187,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccccc3Cl)CC2)cc1F,1
CHEMBL4445959,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL2035826,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1,1
CHEMBL245355,NC1CN(c2ncccn2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL384161,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1,0
CHEMBL3113166,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O,0
CHEMBL1094558,COc1cc(N2CCN(C3CCN(c4cccc5c(C)ccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3600828,Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1,0
CHEMBL595113,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
CHEMBL396300,NC1CN(c2ccccc2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4592085,COc1ccc2c(c1)c(-c1c[nH]c(NC(C)=O)n1)cn2S(=O)(=O)c1ccccc1,0
CHEMBL398265,Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1,1
CHEMBL3102994,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)c(Cl)c1,1
CHEMBL240860,CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21,0
CHEMBL1515648,COC(=O)c1ccc(CSc2nc(O)c3c(n2)CCC3)cc1,1
CHEMBL1083439,O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO,0
CHEMBL224325,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,0
CHEMBL3771316,CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,1
CHEMBL1290041,O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,0
CHEMBL3407784,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O,0
CHEMBL4213696,CCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,1
CHEMBL3422066,O=C(CC1(N2CCOCC2)CCCCC1)Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1,1
CHEMBL4213071,COc1ccc2ncc(CN3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1,1
CHEMBL1783893,CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1,0
CHEMBL2333908,COc1cc(-c2cn[nH]c2)cc2c(O)nc([C@H](N)Cc3cccc(F)c3)nc12,0
CHEMBL2402893,CC(C)(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1,0
CHEMBL4291322,Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1,1
CHEMBL1951346,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12,0
CHEMBL1808977,CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1,1
CHEMBL4571469,CCc1[nH]c(NC(C)=O)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12,0
CHEMBL4203168,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL3120766,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5ccn(CC(F)F)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL3355226,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4589100,C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1,0
CHEMBL4647704,COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL4166233,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1,1
CHEMBL1760199,N#Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,1
CHEMBL4215649,CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0
CHEMBL502,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0
CHEMBL2431537,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C#Cc2ccccc2)cc1F,0
CHEMBL3287925,Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1,0
CHEMBL564145,CS(=O)(=O)c1ccc(C(CCNC(=O)c2cccnc2)c2ccc(F)cc2)cc1,1
CHEMBL4544864,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)N1CCOCC1,1
CHEMBL3676284,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,1
CHEMBL589138,CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,0
CHEMBL565353,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCCC3)c2)ccc2[nH]ccc12,1
CHEMBL3580776,N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21,0
CHEMBL1098304,CCn1c(=O)nc2n(CCC(C)C)nc(-c3nc4ccccc4s3)nc-2c1=O,1
CHEMBL4207617,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,0
CHEMBL2349536,Cc1cccc(NC(=O)c2nn(C)c(-c3cccc(Cl)c3)c2C)n1,0
CHEMBL2385152,CCN1C(=O)C(c2cc(-c3cn[nH]c3)c(O)cc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,1
CHEMBL4099051,Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1,0
CHEMBL2402902,CC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1,0
CHEMBL2143829,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,0
CHEMBL1951060,CC(C(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1)N1CCOCC1,0
CHEMBL4206968,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C#N)c(-c4ccccc4C)c3c2)cc1,0
CHEMBL3355192,Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,1
CHEMBL2403219,CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1,0
CHEMBL4461072,CCN(CC)C(=O)C(C#N)=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL2322005,C=C(c1ccc(Cl)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Cl)cc1,1
CHEMBL1683889,CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1,1
CHEMBL3422093,O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL1083409,CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL4467360,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc(Cl)c-2[nH]1,1
CHEMBL4210039,CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3sccc23)CC1,1
CHEMBL3990727,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1,0
CHEMBL3354948,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1,1
CHEMBL570194,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN[C@H](C)C3)nc2c1,1
CHEMBL612007,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL601462,O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1,1
CHEMBL2403314,O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12,1
CHEMBL3653232,COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1,0
CHEMBL4277476,Fc1cccc(-c2c(F)cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1,1
CHEMBL569230,C=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL568773,Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1,1
CHEMBL3764640,CN(C)Cc1ccc(C2c3nnc(O)c4cccc(c34)NC2c2ccccc2)cc1,1
CHEMBL2333887,COc1ccc([C@@H]2CN(C)C[C@H]2c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,1
CHEMBL1094741,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL2403337,O=c1ncn(Cc2ccc(Br)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL4164470,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(F)cc3)cnc-2c1O,0
CHEMBL495575,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,0
CHEMBL3286580,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,1
CHEMBL2024119,Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C(F)(F)F)n1,0
CHEMBL98,O=C(CCCCCCC(=O)Nc1ccccc1)NO,0
CHEMBL480379,COc1ccc(C(NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL177611,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,0
CHEMBL305187,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1
CHEMBL1651847,CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1,0
CHEMBL263139,CCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,1
CHEMBL4218827,Clc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl,1
CHEMBL1271218,NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2,1
CHEMBL1808990,O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1,1
CHEMBL1779542,Cc1c2c(n3c1CCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2165084,NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1,0
CHEMBL569098,CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CO)cc2n1,1
CHEMBL474430,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1NCCCN1CCCCC1,1
CHEMBL1684067,Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O,0
CHEMBL4586133,O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCCC3)cc2)cc1,1
CHEMBL1096942,Cn1c(=O)nc2n(CCC3CC3)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c1=O,0
CHEMBL2012899,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1,0
CHEMBL4177034,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO,0
CHEMBL2386152,CC1(c2ccc(-c3ccc(C#N)cn3)cc2)CC1,1
CHEMBL2031483,Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1,0
CHEMBL4288947,CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSC)c(C)c2)n1CC,0
CHEMBL3410036,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12,1
CHEMBL495536,O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL1080268,CN1CCN(CCCC#Cc2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)CC1,1
CHEMBL4204486,N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(Cl)cc34)cc2)CC1,1
CHEMBL4225028,C=C(C)[C@@H]1CC[C@]2(CNCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL2349542,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2C)n1,0
CHEMBL1783736,Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)nc1,1
CHEMBL567109,Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cn1,0
CHEMBL4283044,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccn3)o2)cc1,0
CHEMBL3355195,COc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,1
CHEMBL3628278,N=C(N)c1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1,1
CHEMBL4211621,CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL232962,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NCC(=O)O,0
CHEMBL4644181,CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3)oc2c1,0
CHEMBL1650646,COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1,0
CHEMBL4438630,Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1,1
CHEMBL1760609,Cc1c2c(n3c1CNCCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3357885,CCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,1
CHEMBL4590326,N#CC(C(=O)N1CCCCC1)=C(N)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL4571568,N#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1,1
CHEMBL4213024,CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL2431042,CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,1
CHEMBL239496,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL2159745,N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1,0
CHEMBL2181618,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21,1
CHEMBL4277890,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccccc2)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,1
CHEMBL563343,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCc3ccccc3)ccc12)C(=O)O,0
CHEMBL2069640,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)nc2)c2ccc(F)cc2)cc1,0
CHEMBL567503,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(O)nc1,1
CHEMBL1683888,CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1,1
CHEMBL2431549,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)cc(F)c2)cc1F,0
CHEMBL404544,NCc1c(-c2ccc(Cl)cc2Cl)ccc2[nH]cnc12,0
CHEMBL1835124,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1,0
CHEMBL3398173,COc1cc([C@@H]2CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL231980,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)NS(C)(=O)=O,0
CHEMBL1096529,COc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3422086,O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,0
CHEMBL594062,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(Cc4ccc(F)cc4)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL600928,CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C,0
CHEMBL589103,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21,1
CHEMBL1760332,O=C(c1cc(-c2ccc(Cl)cc2)[nH]n1)N1CCN(c2ccccc2OCc2cccc(F)c2)CC1,1
CHEMBL4160495,C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL3603907,N#Cc1cc(F)cc(-c2cc(-n3cccn3)ncn2)c1,1
CHEMBL512902,COc1ccc(C(NC(=O)COc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL376359,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL175691,Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,0
CHEMBL3422091,O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL2346712,Cc1c(C(=O)Nc2cccc(C(F)(F)F)n2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL2396674,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0
CHEMBL366786,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(F)cccc54)CC3)ccc21,0
CHEMBL3091687,NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21,0
CHEMBL481364,COc1ccc(C(NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4162499,CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)nc1O,0
CHEMBL3600817,CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
CHEMBL3356515,Cc1cnc(-c2ccccc2C2CCC2)nc1NCc1ccc(-n2ccnn2)cc1,1
CHEMBL1170805,CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4633717,O=C(NC[C@H](O)CO)[C@@H]1C[C@H](c2ccccc2)CCN1,0
CHEMBL3400950,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1C=CC(=O)O,0
CHEMBL1783748,Cc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1,0
CHEMBL4642793,COc1cccc(-c2ccc(COC3CN(C#N)C3)c(F)c2)c1,1
CHEMBL2431658,O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1F,0
CHEMBL3634383,Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1,1
CHEMBL1935416,CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2,0
CHEMBL227356,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O,1
CHEMBL4161717,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(-c3ccc(F)cc3)nc2c1,0
CHEMBL4166879,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(C)nc2c1,1
CHEMBL2429885,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1,1
CHEMBL579260,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12,1
CHEMBL605314,Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL386630,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0
CHEMBL2401750,CC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1,0
CHEMBL1808625,Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL2018284,COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O,0
CHEMBL392432,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL569102,CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1,1
CHEMBL4215984,Cc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1,1
CHEMBL2381926,CCn1cc/c(=N\c2ccc(Oc3ccc(Cl)cc3)cc2)c2ccc(Cl)cc21,0
CHEMBL1651848,CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1,1
CHEMBL1170802,CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1,1
CHEMBL4546378,C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N,0
CHEMBL1341327,COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1,1
CHEMBL4129202,CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1,0
CHEMBL569099,CN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL2346724,Cc1csc(C#Cc2cccnc2)n1,0
CHEMBL1683441,C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1,0
CHEMBL2386156,O=C(Nc1ccc(C(F)(F)F)nc1)c1ccc(C2(C(F)(F)F)CC2)cc1,0
CHEMBL1922984,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3F)cccc21,1
CHEMBL1684074,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C(CO)CO)cnc21,0
CHEMBL2179512,Cc1noc(-c2ccc3c(c2)c2c(n3CCCS(=O)(=O)c3cc(F)cc(F)c3)CCCC2)n1,1
CHEMBL3814206,CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1,0
CHEMBL519468,O=C(COc1cccnc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL4217083,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(Cl)cc3)CC2)CC1,1
CHEMBL4473820,CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)[nH]n3)cc2)CC1,1
CHEMBL4453733,COc1ccc2c(c1)c(-c1[nH]c(NCC(F)F)nc1C)cn2S(=O)(=O)c1ccccc1,0
CHEMBL3422092,O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL4228517,C=C(C)[C@@H]1CC[C@]2(CNCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1683876,CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL438888,CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)c2ccccc12,1
CHEMBL3763243,Oc1nnc2c3c(cccc13)NC(c1ccc(CN3CCC3)cc1)C2c1ccccc1,1
CHEMBL2338104,CCCc1nc(C(C)(C)O)c(C(=O)OC(C)OC(=O)OC2CCCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
CHEMBL4633349,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0
CHEMBL3634614,Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1,1
CHEMBL218473,O=C(O)c1c(O)c(Cc2ccccc2Cl)nc2c3c(ccc12)CCCC3,1
CHEMBL247182,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl,0
CHEMBL3417101,N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1,0
CHEMBL3357879,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)N(C)CCO,0
CHEMBL4164688,O=C(N[C@@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL589412,CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1,1
CHEMBL3357427,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OC,0
CHEMBL590074,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21,0
CHEMBL655,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,1
CHEMBL2346715,Cc1c(C(=O)Nc2ccc(F)cn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL3598115,CC(F)Cc1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1,0
CHEMBL257308,CCn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21,0
CHEMBL2346882,O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)C2CCCC2)CC1=O,1
CHEMBL590477,O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL2431633,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F,1
CHEMBL356066,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,1
CHEMBL2012894,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CC2,0
CHEMBL1270001,N#Cc1ccc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1,0
CHEMBL4214379,CN(Cc1ccccc1)C(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,1
CHEMBL1760213,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1,0
CHEMBL1672352,CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1,1
CHEMBL273209,Cn1cnc2cc(C(N)=O)c(-c3ccccc3Cl)c(CN)c21,0
CHEMBL590357,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21,1
CHEMBL3598104,CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1,0
CHEMBL4170279,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2[nH]ccc2c1,1
CHEMBL2181786,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL472,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0
CHEMBL570417,CNc1nc(NCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc2n1,1
CHEMBL3603918,N#Cc1cc(Cl)cc(-c2cc(-n3cc(F)cn3)ncn2)c1,0
CHEMBL3752928,Cc1nc(-c2cc3cc(N4CCCCC4)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL4462538,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cc1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL2316582,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,0
CHEMBL4472629,Cc1[nH]c(N)nc1-c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1,1
CHEMBL480558,CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,1
CHEMBL4173645,N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1,0
CHEMBL3356519,[2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H],1
CHEMBL4589999,COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)[C@H](C)C2)cc1,1
CHEMBL1808617,CC(C)(C)OC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL215769,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1,1
CHEMBL3764052,CN(C)Cc1ccc(C2Nc3cccc4c(O)nnc(c34)C2c2ccccc2)cc1,1
CHEMBL1084411,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12,1
CHEMBL4455123,CC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL3400693,CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12,0
CHEMBL246981,NC1CN(c2ccnc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL1093184,CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1,1
CHEMBL4551053,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c[nH]1,1
CHEMBL3417586,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1,0
CHEMBL4080520,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL3354947,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccncc1,1
CHEMBL592743,CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,1
CHEMBL3357878,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)NCCO,0
CHEMBL1818058,COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL4215300,CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1,0
CHEMBL4590612,COc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,1
CHEMBL493344,CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C,1
CHEMBL3740971,COc1cc(F)c(CN2C(=O)N(c3cc(OC)nc(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1,1
CHEMBL2431546,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(F)c2)cc1F,1
CHEMBL4205368,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(F)cc3)CC2)CC1,1
CHEMBL238678,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL3410056,COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1,1
CHEMBL4578712,O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC[C@@H]12)C1(O)CCS(=O)(=O)CC1,0
CHEMBL2431531,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F,1
CHEMBL2398478,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0
CHEMBL175657,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21,0
CHEMBL4514379,N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12,0
CHEMBL246529,CS(=O)(=O)c1cc(F)cc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0
CHEMBL1683904,CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1,1
CHEMBL1271428,NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2,1
CHEMBL4638245,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1,0
CHEMBL1684060,Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O,1
CHEMBL1813057,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1,0
CHEMBL1778211,CC(=O)NCCN1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)C1=O)CC(C)(C)CC3=O,0
CHEMBL1835119,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL3357899,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(N)=O,1
CHEMBL177577,O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1,1
CHEMBL3422097,CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1,0
CHEMBL4214196,N=c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1084016,CC(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL4209206,Clc1cc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl,1
CHEMBL1835126,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1,1
CHEMBL4462790,Cc1ccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1,0
CHEMBL1778204,Cc1c2c(n3c1CC(=O)N(C(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1760205,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1,0
CHEMBL3102998,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C(F)(F)F)c1,1
CHEMBL552175,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)OCCS(C)(=O)=O)ccc12)C(=O)O,0
CHEMBL2346726,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)n1,0
CHEMBL3771111,O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2,0
CHEMBL4173673,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1F,0
CHEMBL3621233,Cc1ccc(-n2c(C)nnc2C)cc1S(=O)(=O)NC1CCCC1,0
CHEMBL4279273,CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1,1
CHEMBL375508,COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F,0
CHEMBL4577206,COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1,0
CHEMBL1083086,O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO,0
CHEMBL2431622,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(Cl)cc2)cc1F,1
CHEMBL2402891,CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1,0
CHEMBL4636208,CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1,0
CHEMBL3747545,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,1
CHEMBL1085323,CNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O,1
CHEMBL1084291,O=S1(=O)N(CCC(O)CNC2CC2)c2ccccc2N1c1ccccc1,1
CHEMBL4216949,Cn1ncc2c(N3CCC(C)(C#N)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc21,0
CHEMBL227464,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O,1
CHEMBL592063,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc21,1
CHEMBL2179106,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1,1
CHEMBL1650437,CCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL2324593,CC(C)(C)n1nc(Cc2cc(F)cc(F)c2)c2c(N)ncnc21,1
CHEMBL1829758,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O,1
CHEMBL594984,CCS(=O)(=O)c1cc(F)cc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL1683312,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CC4)cc3)[nH]n2)c1,1
CHEMBL1084828,CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O,0
CHEMBL1235761,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,0
CHEMBL475867,O=C(CNCc1ccccc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL4216722,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(C(F)(F)F)cc1,0
CHEMBL4160156,C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(F)(F)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1079904,CCCN(CCC)S(=O)(=O)c1ccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1,1
CHEMBL2312301,COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1,1
CHEMBL3601375,CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Br)cn3)cc2=O)cc1,1
CHEMBL584692,N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F,0
CHEMBL1097159,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1,0
CHEMBL3262359,Cn1ccc2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4ncnc(O)c34)c21,1
CHEMBL1091579,CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O,1
CHEMBL2024118,Cc1cc(-c2nnc(N)nc2-c2cccc(F)c2)cc(C)n1,0
CHEMBL3407778,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O,0
CHEMBL4207173,CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21,1
CHEMBL1096540,COc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL522298,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N\O)C[C@H]1C,0
CHEMBL368437,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21,1
CHEMBL4446865,N#CCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL2386155,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)nc2)cc1,1
CHEMBL398811,CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21,0
CHEMBL1079903,CCN(CC)S(=O)(=O)c1ccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1,1
CHEMBL4172104,CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(F)(F)F,0
CHEMBL4581180,C[C@@H]1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1,1
CHEMBL3353862,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1,1
CHEMBL1779545,Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3763397,COc1ncc(-c2ccc3nccc(C#CCN(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1
CHEMBL2315853,O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1,1
CHEMBL2048293,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1,0
CHEMBL4209722,COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1,1
CHEMBL1171682,CC(=O)c1c(Cl)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL4464812,CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,0
CHEMBL2431532,COc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F,0
CHEMBL4288120,Fc1cccc(-c2ccc(F)cc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1,1
CHEMBL4448030,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1,0
CHEMBL4213597,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,1
CHEMBL1650405,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O,0
CHEMBL3259907,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL1818841,CCCc1nc(C(C)(C)O)c(C(=O)OCOC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
CHEMBL1829472,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1,0
CHEMBL3827379,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL569004,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC3)nc2c1,1
CHEMBL1645006,Cc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1,1
CHEMBL4521199,COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc(F)c1,1
CHEMBL3259948,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1F,1
CHEMBL1779546,Cc1c2c(n3c1CCCN1CC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1083428,CNC[C@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O,1
CHEMBL2087325,CC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2,0
CHEMBL4576511,N#Cc1ccc2[nH]c(C3CCCCC3)c(C(C[N+](=O)[O-])c3cccs3)c2c1,1
CHEMBL4250553,CC[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,1
CHEMBL3287922,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3C)CCCO4)c2C)cc1C,0
CHEMBL537424,CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL2333879,CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL570902,CCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1,1
CHEMBL2386159,CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1,1
CHEMBL4218082,CCC1(CC)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1276549,CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC)o1,0
CHEMBL1271320,NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2,0
CHEMBL3769678,O=C(N[C@H]1CNC1=O)OCCCCC1CCC(F)(F)CC1,1
CHEMBL3601376,Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O,1
CHEMBL4164785,C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1385573,Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1,1
CHEMBL3287915,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1C,0
CHEMBL4215888,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(Cc3ccccc3)CC2)CC1,1
CHEMBL4438385,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0
CHEMBL1779541,Cc1c2c(n3c1CCCN1C[C@@H](N4CCCC4)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL534942,Clc1ccccc1CC(c1ccccc1)N1CCNCC1,1
CHEMBL4643438,C[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O,0
CHEMBL2402892,CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc34)CC2)CC1,0
CHEMBL2386140,CC(C)(C)c1ccc(-c2ccc(F)cn2)cc1,1
CHEMBL4453319,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1,1
CHEMBL2431536,Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1,1
CHEMBL4476813,Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccc(Cl)cc3)[nH]c2c1,1
CHEMBL516945,O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl,1
CHEMBL606245,Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC[C@@H](N)C2)ccc2[nH]ccc12,0
CHEMBL2431648,O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL4567895,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1,1
CHEMBL3108858,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1,0
CHEMBL4218065,N=c1c(C(=O)N2CCC(c3ccccc3)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL560740,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1,0
CHEMBL3715743,CCOc1ccccc1C(=O)Nc1ccncc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,0
CHEMBL473636,Cc1ccc(C(NC(=O)CNCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL565629,O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,0
CHEMBL2312304,O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1,1
CHEMBL4567049,CCN(CC)C(=O)C(C#N)=C(N)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL3262620,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4ncnc(O)c34)cccc12,1
CHEMBL1684068,Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL4172535,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCO2,1
CHEMBL4644662,C=C(C#N)C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1,0
CHEMBL4442855,Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1,1
CHEMBL3589946,COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1,1
CHEMBL568770,O=C(NCc1ccc(Cl)cc1Cl)c1ccc(O)nc1,0
CHEMBL241457,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCOCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL2087327,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(N)=O)cc2ccccc21,0
CHEMBL4635155,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC(=O)N(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1,0
CHEMBL1922981,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3)cccc21,1
CHEMBL2402898,COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1,0
CHEMBL4277680,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL4476181,O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2cc(Br)ccc2[nH]1,1
CHEMBL567278,N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F,0
CHEMBL1683429,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)[nH]n3)cc2)CC1,1
CHEMBL1767261,NC(=O)c1ccsc1NC(=O)Cc1cccc(Br)c1,1
CHEMBL2024111,Nc1nnc(-c2cccc(Cl)c2)c(-c2ccccc2)n1,1
CHEMBL480766,CN(C)c1cccc(OCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1,1
CHEMBL1835128,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)(F)F,0
CHEMBL4468513,C=CCn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21,0
CHEMBL3215861,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,1
CHEMBL2391366,CCC(=O)N1CCN(CC(=O)NC(CC)CC)CC1,0
CHEMBL3120767,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL457186,O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2N1,0
CHEMBL585143,CC(O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL3598099,C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F,0
CHEMBL593241,CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL1683432,C[C@@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1,1
CHEMBL1083522,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL567952,Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12,1
CHEMBL3408955,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL2346761,Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCC1)C(=O)Nc1nccs1,1
CHEMBL3113165,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,0
CHEMBL3108885,COc1cc(NC(C)CCCNCC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1,1
CHEMBL2205620,COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2,1
CHEMBL2391363,O=C(CCN1CCN(C(=O)C2CC2)CC1)NC1CCCCC1,0
CHEMBL3787468,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL2011137,CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL590325,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1,1
CHEMBL4551060,C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1,0
CHEMBL557015,CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2,1
CHEMBL4548363,Cc1cccc(C)c1OCC(=O)N[C@H](C)CO,0
CHEMBL2179487,CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CC(F)(F)CC3)n1,1
CHEMBL1096719,CCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL393423,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)OCC(=O)O,1
CHEMBL3622206,C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1,0
CHEMBL1684073,Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O,0
CHEMBL2333894,NC(c1cccc(Cl)c1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL3235779,Cc1cccc2c1n(C)c(=N)n2CCOc1ccc(Cl)cc1,1
CHEMBL4211263,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)CC2)CC1,0
CHEMBL272114,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21,0
CHEMBL4639498,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1cc-2ccn1,0
CHEMBL11,CN(C)CCCN1c2ccccc2CCc2ccccc21,1
CHEMBL1760601,Cc1c2c(n3c1CCCNC(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1808640,COc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1,1
CHEMBL4524758,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,1
CHEMBL475265,O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O,1
CHEMBL567124,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12,1
CHEMBL550907,CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1823411,O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1,0
CHEMBL4203952,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(-c5ccccc5)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL1808646,Cc1noc(-c2ccccc2)c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL3814153,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1,1
CHEMBL4078901,O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2)c1,0
CHEMBL3672387,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12,0
CHEMBL1088055,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12,1
CHEMBL3609742,[2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl,1
CHEMBL3715081,CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,1
CHEMBL1683892,CNCC1(c2ccc(F)c(F)c2)CCCCC1,0
CHEMBL4472219,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2c1SCC2,0
CHEMBL1224224,CN(C)CCC(c1ccc2ccccc2c1)n1ncnn1,1
CHEMBL2386158,N#Cc1ccc(NC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)cn1,0
CHEMBL589600,Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21,1
CHEMBL3717211,COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,0
CHEMBL2207857,Cc1ccc(-c2c(C)nn3c(NC4CCN(C(C)C)CC4)cc(C)nc23)cc1,0
CHEMBL4127305,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(-c4ccccn4)ccc3F)o2)cc1,0
CHEMBL3753817,COc1cc([N+](=O)[O-])c2[nH]c(-c3nc(C)c(C(=O)O)s3)cc2c1,1
CHEMBL4169179,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(C)csc4n3)c(F)c2)o1)C(C)C,1
CHEMBL4461505,Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,1
CHEMBL245747,NC1CN(C(=O)NCc2cccc(F)c2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL482365,Cc1cc(OCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl,1
CHEMBL475029,Cc1cc(NCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl,1
CHEMBL3335620,CN(C)C(=N)N=C(N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0
CHEMBL4529597,N#CC(=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1,0
CHEMBL4476272,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1,1
CHEMBL4580164,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)N1CC[C@H](F)C1,1
CHEMBL4645216,O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1,0
CHEMBL611931,O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O,0
CHEMBL246782,NC1CN(c2cc(-c3ccccc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL383706,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,0
CHEMBL270052,Cn1c(C#N)ccc1-c1ccc2c(c1)CC(=O)N2,0
CHEMBL2011141,CCC1=C(C(=O)CCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL3408841,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1C=CC(=O)O,0
CHEMBL1095614,Cn1c(=O)nc2n(CCC3CC3)nc(-c3nc4ccccc4s3)nc-2c1=O,0
CHEMBL3559931,Cc1cc(C)nc(NC(=S)N2CCN(c3ccncc3)CC2)c1,0
CHEMBL2087336,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,0
CHEMBL4207592,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL3326072,COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OCCN,0
CHEMBL3601304,Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O,1
CHEMBL4216016,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(C)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL2312652,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1,0
CHEMBL809,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,1
CHEMBL2386148,CC(C)(C(=O)O)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL3402689,Cc1nc(-c2ccc3c(c2)c(Cl)c(C)n3CC(C)C)sc1C(=O)O,1
CHEMBL2326201,CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1,1
CHEMBL4175111,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1,0
CHEMBL4289605,Fc1cccc(-c2cc(F)ccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1,0
CHEMBL593814,CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(Cl)cccc43)c2)c1,1
CHEMBL1808989,O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1,1
CHEMBL594174,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)C)c2)c1,1
CHEMBL2386142,CC(C)(C)c1ccc(-c2ccnc(C#N)c2)cc1,1
CHEMBL4218688,CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,1
CHEMBL1083083,CNCC(O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL3739451,CNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC,1
CHEMBL2391374,CC(C)NC(=O)C(C)(C)N1CCN(C2CCCCC2)CC1,1
CHEMBL3765318,Oc1nnc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccc(F)cc1,0
CHEMBL3741474,COc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1,1
CHEMBL1835706,Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O,0
CHEMBL1290169,CC(C)(CNC(=O)c1ccc(F)cc1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,1
CHEMBL2431653,COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)ccn1,1
CHEMBL233167,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CO,1
CHEMBL4560889,N#Cc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,1
CHEMBL2403633,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cc(C)ccc3OC)nc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2431146,O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1,1
CHEMBL1951055,C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1,0
CHEMBL480188,Cc1ccc(C(NC(=O)COCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4168761,COCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1,0
CHEMBL608263,O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,0
CHEMBL2031502,Cc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1,0
CHEMBL3601295,CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccccc3)cc2=O)cc1,1
CHEMBL1779370,COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1,0
CHEMBL4204687,CN1CCN(CCNc2cc(O)c3c(O)c4c(-c5nccs5)nc(Cc5ccc6c(c5)OCO6)c-4oc3c2)CC1,0
CHEMBL4517935,C=C(c1ccc2c(ccn2C)c1)c1cc(C#N)nc2ccccc12,0
CHEMBL534723,CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1,1
CHEMBL1760200,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1,1
CHEMBL4212686,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O,0
CHEMBL3357889,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCc1ccccc1,0
CHEMBL1097696,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(N(C)C)CC3)cn2)ccc2[nH]ccc12,0
CHEMBL1082611,CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O,0
CHEMBL1084042,CNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL2087332,COC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2,0
CHEMBL2391378,CC(C)N1CCCN(CC(=O)N[C@H](C)C(C)(C)C)CC1,1
CHEMBL3775302,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4446215,CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1,0
CHEMBL3422068,CN1CCC(Oc2ccc(-c3[nH]nc4ccc(NC(=O)C(c5ccsc5)C5CCCC5)cc34)cc2)CC1,1
CHEMBL3774852,C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(C=C3c4ccccc4COc4cc(F)ccc43)ccc12,0
CHEMBL74656,COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC,0
CHEMBL4290086,COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O,1
CHEMBL591358,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21,1
CHEMBL3112926,Oc1c(CNc2ccccn2)ccc2cccnc12,0
CHEMBL4471658,Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1,1
CHEMBL566425,CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1,0
CHEMBL4172680,C=C(C)[C@@H]1CC[C@]2(NC(=O)CCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL576864,CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccccc2n1,1
CHEMBL1632241,Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-],0
CHEMBL3747343,O=C(O)C1(Sc2ccnc3ccccc23)CCC1,0
CHEMBL1683426,COCCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1,1
CHEMBL405148,O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc(C2CCCCC2)cc1,0
CHEMBL1083189,Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL1683310,CCCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1,1
CHEMBL2158704,COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1,0
CHEMBL550038,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O,0
CHEMBL3815001,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1,0
CHEMBL4544153,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cn[nH]c2)c1,1
CHEMBL1269895,N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1,0
CHEMBL4436879,Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1,0
CHEMBL1683887,CNCC1(c2cccc(Cl)c2)CCCCC1,0
CHEMBL562373,COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL3337534,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(C(F)(F)F)ccc2F)cc1F,1
CHEMBL4638644,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)Nc1ccc2[nH]ncc2c1,0
CHEMBL2326202,CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1,1
CHEMBL3609626,COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,0
CHEMBL4206640,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1,0
CHEMBL4646514,O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1,0
CHEMBL2179485,CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1,1
CHEMBL2018285,COc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O,0
CHEMBL4207222,COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1,1
CHEMBL1682429,Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL2391540,CN(C(=O)CN1CCNCC1)C1CCCC1,0
CHEMBL301267,CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,0
CHEMBL3354950,CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL4161069,NCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL4173055,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1,0
CHEMBL1650449,Cn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O,0
CHEMBL4454856,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](NC(=O)C=Cc1cccc(Cl)c1)c1nc-2c[nH]1,0
CHEMBL4204569,CC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,0
CHEMBL1085339,CNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL4205151,Fc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1F,1
CHEMBL1224301,CNCCC(c1ccc2cc(F)ccc2c1)n1nnc(C)n1,1
CHEMBL176238,COc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4O)CC1)C(=O)OC2,1
CHEMBL569002,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCOCC3)nc2c1,1
CHEMBL568821,CC(=O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL606539,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1,1
CHEMBL3219283,CN(C)Cc1cc2c(nc(O)c3cccc(O)c32)s1,1
CHEMBL2403631,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)nc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL4224747,C=C(C)[C@@H]1CC[C@]2(CN(CCCN3CCS(=O)(=O)CC3)C3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4445911,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,0
CHEMBL3341861,O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1,1
CHEMBL541214,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,0
CHEMBL4202717,N=c1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1818064,CC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL3775172,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1095369,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(O)CC3)c2)ccc2[nH]ccc12,1
CHEMBL2403730,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccc(OC)cc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3417504,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1,0
CHEMBL1083501,Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL4218611,N=c1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL3651946,C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O,0
CHEMBL1779534,Cc1c2c(n3c1CCCN1CCNC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL4638627,CC(C)(O)CNC(=O)c1nc(C(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1,1
CHEMBL3398170,COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,1
CHEMBL4171754,C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4168131,CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL2024120,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1,0
CHEMBL377383,CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl,0
CHEMBL953,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL1343061,Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1,1
CHEMBL4554975,FC(F)(F)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL1083392,CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL1645021,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(C)n1,1
CHEMBL1088866,CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C,1
CHEMBL4212041,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL566648,O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1,1
CHEMBL481320,CC(C)(C)c1ccc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL481896,O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1O,1
CHEMBL1949930,COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1,0
CHEMBL1778207,CC(=O)NCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O,0
CHEMBL4476848,C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N,0
CHEMBL1922961,Cc1nnsc1C1=NNC(=O)C1=Cc1cn(C)c2cccc(OCc3ccccc3)c12,0
CHEMBL2087324,CC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2,0
CHEMBL3754087,Cc1nc(-c2cc3cc(Oc4ccccc4)ccc3[nH]2)sc1C(=O)O,0
CHEMBL1778193,Cc1c2c(n3c1CCN(C(=O)[C@@H](C)N)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL2205591,O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F,1
CHEMBL2035817,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(Cl)ccc3Cl)c(Cl)c2)n1,0
CHEMBL369758,O=C(CN1CCC(N2C(=O)OCc3ccc(Cl)cc32)CC1)Nc1ccc2sc3ccccc3c2c1,0
CHEMBL4446213,C[C@]1(C(=O)O)CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL1760614,CC(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)CC1)CC(C)(C)CC3=O,1
CHEMBL3919761,CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,0
CHEMBL1096476,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1224300,CNCCC(c1ccc2cc(F)ccc2c1)n1ncnn1,1
CHEMBL596593,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1,1
CHEMBL1214878,Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C,1
CHEMBL1645014,COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL589067,O=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL589142,OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1,1
CHEMBL4212319,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(Cl)cc1,0
CHEMBL2376909,COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5)ccc43)c2)cc(OC)c1OC,1
CHEMBL4171833,C=C(C)[C@@H]1CC[C@]2(NCCN3CCCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL591035,O=C(O)c1cccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1,1
CHEMBL2346716,Cc1c(C(=O)Nc2ccc(Cl)cn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL2312648,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1,0
CHEMBL1800631,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCCC2)n2c1nc1ccccc12,0
CHEMBL3818850,COc1ccc2c(C=C(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1,0
CHEMBL1778481,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL4205613,Oc1c(CN2CCCC2)cc(Cn2ccc3cc(F)ccc32)c2cccnc12,0
CHEMBL1951061,C[C@@H]1CCCN1CCCOc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,1
CHEMBL1224227,CNCCC(c1ccc2ccccc2c1)n1ncnn1,1
CHEMBL589599,Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21,1
CHEMBL4526673,Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N,0
CHEMBL592670,O=C([C@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL214268,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,0
CHEMBL3410041,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12,1
CHEMBL3752033,Cc1nc(-c2cc3cc(NC4CCCC4)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL296435,CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0
CHEMBL2385153,CCCn1cc(-c2cc(C3C(=O)N(CC)c4ccc(C(F)(F)F)cc4N(c4ccccc4)C3=O)cc(OC)c2O)cn1,0
CHEMBL76,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL4214289,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccccc4C)c3c2)cc1,0
CHEMBL1778203,Cc1c2c(n3c1CC(=O)N(C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL1087522,O=C(Nc1cccc(-c2ccnc3c(-c4ccc(CN5CCCC5)cc4)cnn23)c1)c1cccc(C(F)(F)F)c1,1
CHEMBL4521525,O=C(NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccsc2)cc1,0
CHEMBL4205670,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)C(C)(C)C3)cnc3ccc(F)cc23)CC1,1
CHEMBL3408847,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)cnc1C=CC(=O)O,0
CHEMBL1094872,COc1cc(N2CCN(C3CCN(c4cccc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3358920,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,0
CHEMBL3357895,CCOC(=O)COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL1083741,CNC[C@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL549970,COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12,0
CHEMBL1200596,Oc1c(Cl)cc(Cl)c2cccnc12,0
CHEMBL4126063,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1,0
CHEMBL4288753,Fc1ccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)cc1,1
CHEMBL483857,O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1,1
CHEMBL449104,O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2N1,1
CHEMBL3765611,CN(C)Cc1ccc(C2Nc3cc(F)cc4c(O)nnc(c34)C2c2ccc(F)cc2)cc1,0
CHEMBL4126748,Oc1c(Cl)cc(Cl)c2ccc(-c3cc4cc5c(cc4[nH]3)OCO5)nc12,0
CHEMBL2431538,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C=Cc2ccc(Cl)cc2)cc1F,0
CHEMBL1086419,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12,1
CHEMBL1835130,CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL245748,COc1cccc(CN(C)C(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)c1,0
CHEMBL1684064,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21,0
CHEMBL1822525,COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,0
CHEMBL4473970,CC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)CCC1(C)C,0
CHEMBL3216526,CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12,0
CHEMBL1171312,CC(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL474814,CC(=O)c1ccc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4204489,N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1829760,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O,1
CHEMBL604582,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CCC(C)(C)O)c2)c1,0
CHEMBL4213173,COc1cc(NC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1,0
CHEMBL2035820,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3F)c(Cl)c2)n1,0
CHEMBL1829766,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O,0
CHEMBL3400953,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)nnc1C=CC(=O)O,0
CHEMBL4544767,Cc1ccc2c(C(c3ccccc3)C(C#N)C#N)c(-c3ccccc3)[nH]c2c1,1
CHEMBL538336,CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CCC(C)O)C1=O,1
CHEMBL3422085,O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,0
CHEMBL1084410,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12,1
CHEMBL429311,Oc1cc(C(F)(F)F)c2cc3c(cc2n1)OC[C@H](CF)N3CC(F)(F)F,0
CHEMBL1835220,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O,1
CHEMBL4649427,C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4295114,COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12,0
CHEMBL1818049,COCCCC[C@@](O)(c1cccc(F)c1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL389074,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O,0
CHEMBL1808987,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL2181776,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL3764625,COc1ncc(-c2ccc3nccc(C#CCN4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,0
CHEMBL1085831,CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL2424780,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,1
CHEMBL563417,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(O)nc1,1
CHEMBL2349533,Cc1cccc(NC(=O)c2nn(C)c(-c3ccccc3)c2C)n1,0
CHEMBL4460687,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cccnc2)c1,1
CHEMBL2012905,O=C(NOC[C@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0
CHEMBL398610,CCOc1cccc2c1c(C=C1C(=O)NN=C1c1snnc1C)cn2C,1
CHEMBL3326830,COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1Cl,1
CHEMBL1683882,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1,1
CHEMBL429642,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL4440402,CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1,0
CHEMBL1077335,O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1,1
CHEMBL3422087,O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,1
CHEMBL4284172,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12,1
CHEMBL256252,Cn1cnc2ccc(-c3ccccc3CO)c(CN)c21,0
CHEMBL606202,O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1,0
CHEMBL4172161,C=C(C)[C@@H]1CC[C@]2(NCCN3CCC4(C3)CN(S(C)(=O)=O)C4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1081359,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc2[nH]ccc12,1
CHEMBL4206835,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccncc3)nc2c1F,1
CHEMBL1779368,O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,0
CHEMBL4468796,CCC(CC)CN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL2012909,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(Cl)c(=O)n2c1CCC2,0
CHEMBL3398172,COc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL2013051,CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL568457,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL1093082,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCCCC3)n2)ccc2[nH]ccc12,1
CHEMBL3910689,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1,0
CHEMBL562,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,0
CHEMBL2062804,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,1
CHEMBL2031505,Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0
CHEMBL12,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0
CHEMBL3357902,CCCN(C)C(=O)COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,1
CHEMBL3763674,Oc1nnc2c3c(cccc13)NC(c1ccc(CN3CCC3)cc1)C2c1ccc(F)cc1,0
CHEMBL1092546,CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccn4)cc3)nc21,1
CHEMBL1738705,Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4644510,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c[nH]1,0
CHEMBL2261361,COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12,0
CHEMBL1945847,Cc1nn(C)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL4441731,CCCNC1CN(c2ccnc(N)n2)C1.O=C(O)C=CC(=O)O,0
CHEMBL556995,CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL3354940,CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
CHEMBL2087330,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNC(=O)N(C)C)cc2ccccc21,0
CHEMBL551138,N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1,1
CHEMBL4544814,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1,1
CHEMBL1672351,CC(C)(C)Cc1c[nH]c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1,1
CHEMBL4634571,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4218596,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)cc1,0
CHEMBL1760603,Cc1c2c(n3c1CCNCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4161218,C=C(C)[C@@H]1CC[C@]2(NCCN3CCCCS3(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4471208,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1,1
CHEMBL1090781,COC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC,1
CHEMBL3752509,Cc1nc(-c2cc3cc(OCC(C)C)ccc3[nH]2)sc1C(=O)O,0
CHEMBL407848,Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2,0
CHEMBL1270215,CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1,1
CHEMBL590600,O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1,1
CHEMBL1272023,COc1cc(C(=O)c2c[nH]c(-c3ccc(C)cc3)n2)cc(OC)c1OC,1
CHEMBL1808986,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL1683881,NCC1(c2ccc(Cl)c(Cl)c2)CCCCCC1,1
CHEMBL3353357,Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2,1
CHEMBL422093,Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1,1
CHEMBL4446350,O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL139,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1
CHEMBL3353863,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1,1
CHEMBL2087337,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,0
CHEMBL4243474,COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O,0
CHEMBL1090055,COCCNCc1ccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1,1
CHEMBL3763844,Oc1nnc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccccc1,1
CHEMBL1800081,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN2CCOCC2)n2c1nc1ccccc12,1
CHEMBL4205664,CCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL1783749,CCS(=O)(=O)c1ccn([C@@H](CC2CCOCC2)C(=O)Nc2ccc(C)cn2)c(=O)c1,0
CHEMBL3354960,CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL1945848,Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL2403338,Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(F)c1,1
CHEMBL568851,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL443364,Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1,0
CHEMBL1650430,N#Cc1ccsc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,1
CHEMBL4208819,N#CC1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL2434990,CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1,1
CHEMBL1085830,CNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL3600830,CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1,1
CHEMBL4209834,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1,1
CHEMBL4163064,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=N)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4225093,C=C(C)[C@@H]1CC[C@]2(CNCCN3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1683874,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL1092280,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1,1
CHEMBL4225753,C=C(C)[C@@H]1CC[C@]2(CNCCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4176847,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1,1
CHEMBL589621,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1,1
CHEMBL1682436,C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O,1
CHEMBL446446,NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21,0
CHEMBL3716980,CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,1
CHEMBL4556693,CC1CCN(Cc2ccc3nc(NC(=O)NN=C(c4ccccn4)c4ccccn4)sc3c2)CC1,0
CHEMBL3417107,CNS(=O)(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0
CHEMBL3965066,CC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1,0
CHEMBL4644553,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL3262616,N[C@H]1CCCC[C@H]1Nc1cc2ncnc(O)c2c(Nc2cccc3[nH]ccc23)n1,1
CHEMBL3407785,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O,0
CHEMBL595224,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(-c4ccccc4)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL3600816,CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
CHEMBL76688,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,1
CHEMBL4463675,CCC(CC)CN(CCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL1808983,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(C)(C)C4)cc3)cc2)nc(N2CCOCC2)n1,1
CHEMBL3765528,Cn1ncnc1C1c2nnc(O)c3cc(F)cc(c23)NC1c1ccc(F)cc1,0
CHEMBL1957816,O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1,1
CHEMBL4646288,O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1,0
CHEMBL393990,O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CC2(C(=O)O)CC2)cc1Cl,1
CHEMBL2059589,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCN(S(C)(=O)=O)CC2)c2ccccc21,0
CHEMBL3417505,C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C,0
CHEMBL4249273,CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC#N)cc1OC2(C)C,1
CHEMBL3410040,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12,0
CHEMBL1683902,CN(C)CC1(c2ccc3ccccc3c2)CCCCC1,1
CHEMBL3735824,Oc1ccc2oc(-c3cc(I)c(O)c4ncccc34)cc2c1,0
CHEMBL3676258,N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,1
CHEMBL1083118,CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O,1
CHEMBL1631895,Nc1cccc(C#Cc2[nH]nc3ccccc23)c1,0
CHEMBL3235775,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2cccc(Cl)c21,0
CHEMBL1683435,CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)[nH]n2)cc1,0
CHEMBL2403888,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3526575,COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC,0
CHEMBL1092403,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,1
CHEMBL1269894,NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2,0
CHEMBL3355191,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1F,0
CHEMBL1650645,Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1,1
CHEMBL569103,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1,1
CHEMBL3751912,Cc1nc(-c2cc3cc(Oc4ccccc4)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL2346720,Cc1c(C(=O)Nc2ccnc(F)c2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL270365,Cn1cnc2ccc(-c3ccccc3Cl)c(CN)c21,0
CHEMBL246322,NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL2334288,COc1ccc(C(N)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,0
CHEMBL4457643,COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3F)cc2c1,1
CHEMBL3609729,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1,1
CHEMBL1099373,CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O,0
CHEMBL3764951,CC(=O)Nc1ccc(C2Nc3cc(F)cc4c(O)nnc(c34)C2c2ncnn2C)cc1,0
CHEMBL589376,N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,1
CHEMBL600258,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21,1
CHEMBL1835121,CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL589612,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCN(C)CC5)cc4)cc3)nc21,1
CHEMBL3410042,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12,0
CHEMBL2346721,Cc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL3598101,CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2)cn1,0
CHEMBL3823832,Cc1sc2ccccc2c1[C@@H]1C=CN=CN1,1
CHEMBL4467516,O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12,1
CHEMBL2333909,COc1ccc(C[C@H](N)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,1
CHEMBL1085745,O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1,0
CHEMBL1290508,CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1,1
CHEMBL4522563,O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1)c1cc2ccccc2[nH]1,1
CHEMBL3410039,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12,0
CHEMBL556507,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(O)nc2)c2ccc(F)cc2)cc1,0
CHEMBL4646215,CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F,0
CHEMBL3235776,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccc(Cl)cc21,0
CHEMBL1923468,O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,1
CHEMBL3752201,Cc1nc(-c2cc3cc(CNS(C)(=O)=O)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O,0
CHEMBL2381928,CCn1cc/c(=N\c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)cc21,0
CHEMBL4214155,CCC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,0
CHEMBL3422082,O=C(N[C@@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,0
CHEMBL180264,O=C(CN1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc(Oc2ccccc2)cc1,1
CHEMBL2386161,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1,1
CHEMBL601073,O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccs1,1
CHEMBL1215727,Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3)CC2)n1,1
CHEMBL553918,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N)ccc12)C(=O)O,0
CHEMBL4282706,CCn1c(C(=O)N[C@H](CO)C(C)C)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1,0
CHEMBL1672197,COc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cn3)n2)cc1OC,0
CHEMBL403156,NCc1c(-c2ccccc2Cl)ccc2ncn(Cc3ccccc3)c12,1
CHEMBL2385151,CCN1C(=O)C(c2cc(-c3cnn(C)c3)c(O)cc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,1
CHEMBL261246,Cn1c(-c2cccnc2)nc2ccc(-c3ccccc3Cl)c(CN)c21,1
CHEMBL4549068,O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL4453993,CN1CCN(c2cccc(OC(=O)N3CCC(c4ccc(F)cc4)CC3)c2)CC1,1
CHEMBL3121095,O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12,0
CHEMBL255769,Cn1cnc2ccc(-c3ccccc3)c(CN)c21,0
CHEMBL595249,CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3c(C)nc4c(Cl)cccc43)c2)c1,1
CHEMBL504547,Oc1cc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)ccc1-c1ccoc1,0
CHEMBL566048,CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,1
CHEMBL1091159,CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1,1
CHEMBL1077334,O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1,0
CHEMBL1683427,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCO)c4)[nH]n3)cc2)CC1,1
CHEMBL46817,Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1,1
CHEMBL272663,CCC1(CC)C(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21,1
CHEMBL473637,Cc1ccc(C(NC(=O)CN(C)c2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4212891,CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,0
CHEMBL2386147,CC(C)(C#N)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL4211904,N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1,1
CHEMBL2203999,CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2cc(C)c(=O)n(C)c2)n1,1
CHEMBL4439545,Cc1cc(-c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)nc2ccccc12,0
CHEMBL585949,CS(=O)(=O)c1cc(Cl)ccc1CNC(=O)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL4643996,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4641400,COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1,1
CHEMBL4128691,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(-c4ccccn4)cc3F)o2)cc1,0
CHEMBL3798032,O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2ccccc12,0
CHEMBL4440682,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1,1
CHEMBL1684062,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCCO)cnc21,1
CHEMBL3741125,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cnc1OC,1
CHEMBL2402904,COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1,0
CHEMBL2204009,CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2ccc(O)nc2)n1,0
CHEMBL4475075,N#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,1
CHEMBL4467359,CC(=O)Nc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c[nH]1,1
CHEMBL3408872,COc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,1
CHEMBL563648,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F,0
CHEMBL570418,CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1,1
CHEMBL1835120,CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL2381815,CCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc21,0
CHEMBL3410025,Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C,0
CHEMBL1094375,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCOCC3)cn2)ccc2[nH]ccc12,1
CHEMBL1290395,CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,1
CHEMBL3622207,C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1,0
CHEMBL4455665,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(-c3ccccc3)c2)CC1,1
CHEMBL4216692,O=C(c1cnc2ccc(F)cc2c1N1C[C@@H]2CC[C@@H](C2)C1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL1224382,CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1,0
CHEMBL4641394,C[C@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O,0
CHEMBL1098133,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4203268,CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccsc4)c3n2)CC1,1
CHEMBL3120768,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL1808978,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL1778192,Cc1c2c(n3c1CCN(C(=O)CCN)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL2205616,O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F,1
CHEMBL4213542,CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL568544,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,0
CHEMBL1778482,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,1
CHEMBL3400440,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCOCC2)C(C)C)ccc1OC,0
CHEMBL2031493,Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1,0
CHEMBL2349538,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3F)c2C)n1,0
CHEMBL254753,COc1cc2nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc(N3CC4C(CC(=O)OC(C)(C)C)C4C3)c2cc1OC,0
CHEMBL657,CN(C)CCOC(c1ccccc1)c1ccccc1,1
CHEMBL402818,Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12,1
CHEMBL3108884,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1,1
CHEMBL2431635,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F,1
CHEMBL1650654,Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1,0
CHEMBL1201770,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0
CHEMBL14130,O=[N+]([O-])c1ccc(O)cc1,1
CHEMBL1683901,CNCC1(c2ccc3ccccc3c2)CCCCC1,1
CHEMBL4168993,CNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,1
CHEMBL424872,CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N,0
CHEMBL2326200,CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1,1
CHEMBL4455923,CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,0
CHEMBL2062809,CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,0
CHEMBL3287924,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1C,0
CHEMBL480767,CC(=O)Nc1ccc(OCC(=O)NC(c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL1829759,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O,1
CHEMBL1083410,CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL4292326,O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,0
CHEMBL1097140,CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F,0
CHEMBL406235,Cn1c(C#N)ccc1-c1cc2c(cc1F)NC(=O)C2(C)C,1
CHEMBL4633213,COc1cccc(-c2ccc(COC3CN(C#N)C3)cc2)c1,1
CHEMBL1170471,CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O,1
CHEMBL2012904,O=C(NOC[C@@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0
CHEMBL1683430,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)no3)cc2)CC1,1
CHEMBL4290980,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CCC4)c3)cc12,1
CHEMBL245781,CN(C)C(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0
CHEMBL4162971,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)c(F)c1,0
CHEMBL393109,CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21,1
CHEMBL475436,CN(CC(=O)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1ccccc1,1
CHEMBL1945845,Cc1nnc(O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL3598114,CC(F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1,0
CHEMBL175723,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3[nH]c4ccccc4c3c2)CC1,0
CHEMBL2324609,CC(C)(C)n1nc(Cc2cccc(Cl)c2F)c2c(N)ncnc21,1
CHEMBL2431636,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(F)ccc2c1,1
CHEMBL1097799,CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL321017,O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0
CHEMBL2135970,Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,0
CHEMBL258023,COc1cc2c(cc1OC)CN(c1cc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2,0
CHEMBL3215869,CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C,1
CHEMBL1077209,CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL2391352,O=C(CN1CCN2CCC[C@@H]2C1)NC1CCCCC1,1
CHEMBL3354937,CC(C)(C)Cn1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2,0
CHEMBL4129064,Oc1cccc2ccc(-c3cc4ccc5c(c4[nH]3)OCO5)nc12,0
CHEMBL3728724,COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,1
CHEMBL475770,Cc1cc(C(NC(=O)COc2ccccc2)c2cccc([N+](=O)[O-])c2)c(O)c2ncccc12,1
CHEMBL2024115,Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1,0
CHEMBL234479,O=C(NCc1ccccn1)c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1,1
CHEMBL568853,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C)ccc2n1,1
CHEMBL2386139,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C2(C(F)(F)F)CC2)cc1,0
CHEMBL1076482,CN1CCN(Cc2ccc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)cc2)CC1,1
CHEMBL4242359,COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O,0
CHEMBL2205584,COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2,1
CHEMBL3653159,COc1cccc(F)c1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O,1
CHEMBL2179513,Cc1noc(-c2ccc3c(c2)c2c(n3CCC[S+]([O-])c3cc(F)cc(F)c3)CCCC2)n1,1
CHEMBL3216532,CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC,1
CHEMBL1080801,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(N)(=O)=O)cc2)ccc2[nH]ccc12,1
CHEMBL3354946,O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL436817,N#Cc1cnc2c(Cl)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1,0
CHEMBL561312,COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL1290280,CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1,0
CHEMBL4213628,C=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL2431548,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2F)cc1F,1
CHEMBL3601296,Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O,1
CHEMBL1683875,CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL1778194,Cc1c2c(n3c1CCN(C(=O)[C@H](C)N)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL3100056,COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@@H]2c2ccccc2)cc1,0
CHEMBL1269176,OC1C2CC3CC(C2)CC1C3,1
CHEMBL3100050,COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccccc2)cc1,0
CHEMBL3235778,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2c(Cl)cccc21,0
CHEMBL4438602,N#Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1,1
CHEMBL4641138,CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F,0
CHEMBL4530525,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1nc-2c[nH]1,1
CHEMBL1779352,O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,0
CHEMBL1808982,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1,1
CHEMBL2013050,O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL1683886,CN(C)CC1(c2cccc(Cl)c2)CCCCC1,1
CHEMBL3353355,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2,1
CHEMBL4214148,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)Cc2ccccc2C3=O)CC1,1
CHEMBL253699,CCCN(CCC)c1c(C)nc(-c2c(CC(F)F)cc(CC(F)F)cc2OC)c2ccccc12,0
CHEMBL3407526,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12,0
CHEMBL4173582,CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2ccc(OC)cc21,1
CHEMBL3770896,CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1,1
CHEMBL408513,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,1
CHEMBL4288803,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12,0
CHEMBL4583082,COc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1,1
CHEMBL1171096,CC#CCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL2334293,N[C@@H](Cc1ccc(Cl)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL1760333,NC(=O)COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
CHEMBL2431623,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(Cl)c2)cc1F,0
CHEMBL495535,O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL1269124,O=C(OC1C2CC3CC(C2)CC1C3)N1CCCCC1,1
CHEMBL2391357,CN1CCCN(CC(=O)NC2CCCCC2)CC1,1
CHEMBL2181775,Cn1c(-c2ccc(Cl)cc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL2069642,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)c(Cl)c1,0
CHEMBL2179486,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1,1
CHEMBL4539863,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2ccnc(O)c12,1
CHEMBL4279504,CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1,0
CHEMBL1290507,CC(C)(CNC(=O)C1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,0
CHEMBL473638,Cc1ccc(C(NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL1092072,CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1,1
CHEMBL2431640,Cn1cc(C[C@H](NC(=O)C2CCCCC2)C(=O)Nc2ccncc2)c2ccccc21,1
CHEMBL4218772,COCCNc1cc(O)c2c(O)c3c(-c4nccs4)nc(Cc4ccc5c(c4)OCO5)c-3oc2c1,0
CHEMBL4211021,COc1cc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2cc1OC,0
CHEMBL1138,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,1
CHEMBL2431650,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1F,1
CHEMBL4474943,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1,0
CHEMBL4645389,CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1,0
CHEMBL1950643,Oc1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nn1,0
CHEMBL514963,O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc(Br)c2cccnc2c1O,1
CHEMBL4435763,O=C(Oc1cccc(N2CCOCC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL2018280,NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(-n5cncn5)cc4)ccc3n2)cc1,0
CHEMBL2333906,N[C@H](Cc1ccc(F)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL4246740,CC[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O,0
CHEMBL4206351,N=c1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1945846,CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL1089140,CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1,1
CHEMBL455902,O=C1COc2ccc(NC(=O)C3CCN(c4ccc(F)c(F)c4)CC3)cc2N1,1
CHEMBL4534277,CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1,0
CHEMBL3754370,Cc1nc(-c2cc3cc(OC(C)C)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O,0
CHEMBL4211454,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1
CHEMBL4467308,N#CC(=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1,0
CHEMBL502908,Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1,1
CHEMBL4473034,N#CCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,1
CHEMBL3357886,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(C)C,0
CHEMBL1394231,CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1,1
CHEMBL4472219,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2ccsc12,0
CHEMBL2333905,N[C@@H](Cc1ccc(F)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL4213536,CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,1
CHEMBL3653186,COc1ncncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O,1
CHEMBL4463378,COc1cc2nc([S+]([O-])CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(C=CC#N)cc3C)c2cc1OC,0
CHEMBL602239,CC(C)(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL4457447,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1,0
CHEMBL3262624,N[C@H]1COCC[C@H]1Nc1cc2ccnc(O)c2c(Nc2cccc3cc[nH]c23)n1,0
CHEMBL1088949,Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL4214194,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1683871,NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL3354959,O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL4576511,N#Cc1ccc2[nH]c(-c3ccccc3)c(C(C[N+](=O)[O-])c3cccs3)c2c1,1
CHEMBL232765,CC(C)(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,0
CHEMBL1835132,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1,0
CHEMBL2205588,COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1,0
CHEMBL4638837,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cncc-2c1,1
CHEMBL2012908,Cc1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2n(c1=O)CCC2,0
CHEMBL2431542,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F,0
CHEMBL4211335,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3c(c2)c(-c2ccccc2C)c[s+]3[O-])cc1,1
CHEMBL462513,Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1,1
CHEMBL3126842,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,0
CHEMBL592742,CS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,0
CHEMBL3931765,CC(O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
CHEMBL1088054,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12,1
CHEMBL4160947,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1760610,Cc1c2c(n3c1CCC(C)NCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1778486,CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)CC1,0
CHEMBL2346727,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1,0
CHEMBL3590074,COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1,1
CHEMBL1082403,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1,1
CHEMBL1290279,CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,1
CHEMBL4218101,COc1cc(NC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccccc1,0
CHEMBL2159747,O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCCC1,1
CHEMBL245354,NC1CN(c2ccccn2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL3699175,CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1,0
CHEMBL2035821,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccc(F)c3)c(Cl)c2)n1,0
CHEMBL608844,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,0
CHEMBL4166597,CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL3752420,Cc1nc(-c2cc3cc(Oc4ccccc4)cc(Cl)c3[nH]2)sc1C(=O)O,0
CHEMBL257852,Cn1c(O)nc2ccc(-c3ccccc3Cl)c(CN)c21,0
CHEMBL4212409,CCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1,1
CHEMBL4174712,Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,1
CHEMBL1548353,CNc1oc(-c2cccc3ccccc23)nc1C#N,1
CHEMBL240391,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL2179515,Cc1noc(-c2ccc3c(c2)c2c(n3CC(F)COc3cc(F)cc(F)c3)CCCC2)n1,0
CHEMBL4476061,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1,0
CHEMBL4435270,FC(F)(F)CC(c1cccs1)c1c(C2CCCC2)[nH]c2cc(C(F)(F)F)ccc12,0
CHEMBL4128732,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(OCC(F)(F)F)c3)o2)cc1,0
CHEMBL2205615,O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F,1
CHEMBL3408957,CC(C)N1CCC(Oc2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1,0
CHEMBL4206445,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL256266,Cn1nnc2ccc(-c3ccccc3Cl)c(CN)c21,1
CHEMBL550984,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccccc3)ccc12)C(=O)O,0
CHEMBL4466071,CCC(=O)Nc1nc(CC)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1,0
CHEMBL4435468,N#CC(C(=O)Nc1nccs1)=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL590106,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(F)cc2)CC1,1
CHEMBL227670,COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1,1
CHEMBL3185706,Cc1cnc(-c2ccccc2C2COC2)nc1NCc1ccc(-c2cccnc2)cc1,0
CHEMBL4283638,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,1
CHEMBL134915,COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC,0
CHEMBL2376919,O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1,1
CHEMBL4210426,N=c1c(C(=O)NCCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL4173640,O=C(c1ccc2c(c1)OCCO2)c1c[nH]c(-c2c[nH]c3ccccc23)n1,0
CHEMBL489245,COc1ccc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)cc1O,1
CHEMBL1097695,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCCCC3)cn2)ccc2[nH]ccc12,1
CHEMBL4207514,CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL1935599,O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3,1
CHEMBL206351,COc1ccc2c(c1)CCC(c1cccnc1)=C2,0
CHEMBL4451357,Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1,0
CHEMBL3357434,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCCC1,1
CHEMBL2326203,CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1,1
CHEMBL1683437,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1,0
CHEMBL2346730,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)c2C)n1,0
CHEMBL2431629,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1Cl,1
CHEMBL4435170,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0
CHEMBL3408945,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2C,1
CHEMBL3287923,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)c2C)cc1C,0
CHEMBL4127493,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)c(F)c3)o2)cc1,0
CHEMBL1683883,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1,1
CHEMBL4643735,CCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl,0
CHEMBL4639653,CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL193836,CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL3400689,CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc([C@H]5CN(C)C(=O)O5)nc4)cc3SC[C@@H]12,0
CHEMBL3416654,COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1,1
CHEMBL561479,O=C(NCCCC(c1ccccc1)c1ccccc1)c1cccnc1,1
CHEMBL4213937,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL3815014,CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1,1
CHEMBL4292766,CC(C)(C)c1cc(C=CC(=O)NCCC2CCN(Cc3ccccc3F)CC2)cc(C(C)(C)C)c1O,0
CHEMBL4278219,CC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1,1
CHEMBL4206318,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1,0
CHEMBL4204776,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(N4CCCCC4C)c3c2)cc1,1
CHEMBL535124,O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cc([N+](=O)[O-])c1,0
CHEMBL1760612,Cc1c2c(n3c1CC[C@H](C)N[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4209073,O=C(c1cnc2ccccc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1,0
CHEMBL4071545,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL4571450,N#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL519950,O=C(COc1ccccc1)NC(c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1O,1
CHEMBL1650411,COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,1
CHEMBL4175001,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1760607,Cc1c2c(n3c1CCNCCOCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4465638,CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc(F)c3)c3ccc(OC)cc23)[nH]1,0
CHEMBL451887,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,1
CHEMBL4215704,CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1,1
CHEMBL4165153,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1,0
CHEMBL1171095,C/C=C/CN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL1088372,COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl,1
CHEMBL2179387,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,0
CHEMBL2137247,FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccccn3)CC2)c1,1
CHEMBL246980,NC1CN(c2nccc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4211363,O=C(c1cnc2c(F)cc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1,0
CHEMBL4293566,CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)n1CC,0
CHEMBL4206823,C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21,1
CHEMBL1808991,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,1
CHEMBL1923469,CC(=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2,1
CHEMBL3746175,CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1,1
CHEMBL4177493,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(C)nc2c1,1
CHEMBL1683898,CNCC1(c2cccc3ccccc23)CCCCC1,1
CHEMBL1835134,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1,1
CHEMBL562551,COc1cc(NC(=O)c2ccccn2)ccc1Cl,1
CHEMBL1683884,CN(C)CC1(c2ccc(Cl)cc2)CCCCC1,1
CHEMBL2349534,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1,0
CHEMBL2035828,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Cl)c(Cl)c2F)n1,0
CHEMBL1083499,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL4216465,COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1,1
CHEMBL1222873,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL4649311,CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1,0
CHEMBL4471352,COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4,0
CHEMBL1683872,CCNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL4161266,O=C(NC1(CO)CCCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL387552,N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(Cl)cccc2c1=O,1
CHEMBL4534617,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0
CHEMBL1683438,N#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1,0
CHEMBL4166969,C=C(C)[C@@H]1CC[C@]2(NC(=O)C(C)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4634281,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4646039,CCP(=O)(OC)c1ccc2oc(-c3cccc(F)c3)nc2c1,1
CHEMBL3792939,COc1cc(OC(F)F)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCc2ccccc2)=CC(=O)C[C@H]1C,0
CHEMBL1093180,CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1,1
CHEMBL1270002,N#Cc1cccnc1N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1,1
CHEMBL3785348,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCc3ccccn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL231981,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CC(=O)O,1
CHEMBL1760605,Cc1c2c(n3c1CCNCC(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3747562,CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1,1
CHEMBL4209792,C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1,1
CHEMBL592454,O=C(O)CCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL200906,CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21,0
CHEMBL3357433,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCOCC1,0
CHEMBL3416645,COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O,1
CHEMBL571585,CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(OC)c1,0
CHEMBL2431048,COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,1
CHEMBL240598,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL1098402,CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1,1
CHEMBL596591,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
CHEMBL3601297,CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Cl)cn3)cc2=O)cc1,0
CHEMBL2181641,COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(C=CC(=O)O)cc5)CCC4)cc3n2C)cn1,0
CHEMBL2346736,Cc1nc(C(=O)Nc2ccc(F)cn2)c(C)n1-c1ccc(F)cc1,0
CHEMBL4471055,Cc1[nH]c(N)nc1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12,1
CHEMBL3794566,COc1cc(OC(F)F)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=O)C[C@H]1C,1
CHEMBL3422070,CN1CCC(Oc2ccc(-c3[nH]nc4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1,1
CHEMBL4208724,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCCC3)cc2)CC1,1
CHEMBL2431646,COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1,1
CHEMBL2037604,C[C@H](COc1ccc(-c2cnnc(O)c2)cc1)CN1CCC[C@H]1C,0
CHEMBL1082292,CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O,1
CHEMBL1650441,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O,0
CHEMBL3622204,C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1,0
CHEMBL1823410,Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O,0
CHEMBL2159746,O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCC1,1
CHEMBL4574073,Cc1ccc2c(C(CC(F)(F)F)c3ccccc3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL4453296,O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1F)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL3337538,CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,1
CHEMBL1683905,NCC1(c2cccs2)CCCCC1,0
CHEMBL606033,CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1,1
CHEMBL4206943,O=C(c1cnc2ccc(F)cc2c1N1CCCCCC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL2181924,O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1,1
CHEMBL1643574,Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12,1
CHEMBL3422095,O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL1818054,COCCCC[C@@](O)(c1ccccc1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL4213918,COc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12,1
CHEMBL1957061,CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(O)c2)NC(=O)N1,1
CHEMBL4205142,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1,0
CHEMBL1778206,Cc1c2c(n3c1CC(=O)N(CCN(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL3347618,CCCCCCCC(c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Br)cc12)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(Br)cc12,0
CHEMBL1164729,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0
CHEMBL473841,CN(CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1,1
CHEMBL3236549,CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1,0
CHEMBL4570851,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1SCC2,0
CHEMBL3422084,O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,0
CHEMBL549756,Cc1ccc(OC(=O)Nc2ccc3c(c2)sc2cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1,0
CHEMBL400641,CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1,0
CHEMBL179154,O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1,1
CHEMBL1081358,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(S(=O)(=O)N3CCCC3)c2)ccc2[nH]ccc12,1
CHEMBL1760202,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)[C@@H](C)C1,1
CHEMBL221875,c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1,1
CHEMBL213330,Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1,1
CHEMBL4532616,FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL4584494,C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C)nc2ccccc12,0
CHEMBL611735,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL1650413,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2,1
CHEMBL3398166,COc1cc([C@@]2(O)CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL3740727,NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nccs1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1,0
CHEMBL3603926,N#Cc1cc(Cl)c(F)c(-c2cc(-c3ccc(F)cn3)ncn2)c1,0
CHEMBL4175440,Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12,0
CHEMBL2431533,N#Cc1cccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)c1,1
CHEMBL4206272,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,0
CHEMBL392431,NC1CN(c2nccc(-c3ccccc3)n2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4210671,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1,0
CHEMBL3741721,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cnc1OC,1
CHEMBL1760608,Cc1c2c(n3c1CNCCCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4159992,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL1082544,Cc1c(Nc2c(C#N)cncc2C=Cc2cc(CN3CCN(C)CC3)ccn2)ccc2[nH]ccc12,1
CHEMBL1779538,Cc1c2c(n3c1CCCN1C[C@H](O)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4468399,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)N1CCSC1,1
CHEMBL446978,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1,1
CHEMBL1683314,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1,1
CHEMBL4088383,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CCCCC1,1
CHEMBL3718400,O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F,0
CHEMBL2163631,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC,0
CHEMBL2381931,CCn1cc/c(=N\c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c2ccc(C(F)(F)F)cc21,0
CHEMBL4281347,CS(=O)(=O)c1ccc(-c2ccc([C@H](Cn3ccnc3)NC(=O)c3ccc(-c4nnc(-c5ccccc5)o4)cc3)c(Cl)c2)cc1,0
CHEMBL1650418,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccoc2)c1=O,1
CHEMBL3120765,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)c5ccn(CC(F)(F)F)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL3093806,CC(C)(C)C(=O)Oc1cn(-c2ccccc2)c(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O,0
CHEMBL3355956,CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1,0
CHEMBL1651849,CC(C)CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1,0
CHEMBL4216229,CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL569321,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(C)ccc2n1,1
CHEMBL2018286,C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cccc(S(C)(=O)=O)c3)ccc2n1)c1ccc(-n2cncn2)cc1,0
CHEMBL4165359,CC(C)S(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1,0
CHEMBL4210664,O=C(c1cnc2ccc(F)cc2c1N1C[C@H]2CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL232104,COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,1
CHEMBL467069,Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL1085317,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)cc1,1
CHEMBL1087038,Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL4207423,CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1,1
CHEMBL4161885,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCCCO2,0
CHEMBL4208405,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12,0
CHEMBL4217112,Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1,1
CHEMBL605730,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C(F)(F)F)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL1083644,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1,0
CHEMBL492327,Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C,1
CHEMBL1835214,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)C4)n3)cc2)C1=O,1
CHEMBL1290396,CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1,0
CHEMBL3672392,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12,0
CHEMBL589345,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21,1
CHEMBL529986,CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1,0
CHEMBL1096530,COc1cc(N2CCN(C3CCN(c4c(F)ccc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1170661,CCCCN1C(=O)C(CCCC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL3764829,CN1CCN(Cc2ccc(C3Nc4cccc5c(O)nnc(c45)C3c3ccccc3)cc2)CC1,1
CHEMBL3357896,CCCCOC(=O)COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL3609325,CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C,0
CHEMBL475598,CN(CC(=O)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1,1
CHEMBL1683433,CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)[nH]n2)cc1,0
CHEMBL1682431,Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL2398472,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,1
CHEMBL3633735,COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,0
CHEMBL591357,CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1,1
CHEMBL591759,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21,1
CHEMBL1650423,CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL2386145,CC(C)(C)c1ccc(-c2ccc(C#N)cn2)cc1,1
CHEMBL3652000,Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1,1
CHEMBL1683423,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)[nH]n3)cc2)CC1,1
CHEMBL1084107,CN(C)C(C(=O)Nc1cc2ccnc(O)c2cc1Cl)c1ccccc1,1
CHEMBL3769877,OCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,1
CHEMBL4171418,C=C(C)[C@@H]1CC[C@]2(NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL2012795,Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO,0
CHEMBL4175595,C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(=O)(=O)C(C)C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4292467,CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSc3ccccc3)c(C)c2)n1CC,0
CHEMBL1171278,COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,1
CHEMBL4227382,C=C(C)[C@@H]1CC[C@]2(CNCCCN(C)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1829753,CC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3)c2)C(=O)O1,0
CHEMBL3598094,CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1,0
CHEMBL1170804,CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL4527602,O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2)s1,0
CHEMBL4438562,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1,1
CHEMBL1651844,CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,1
CHEMBL1779533,Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3356518,[2H]C([2H])([2H])C(c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H],1
CHEMBL3590073,COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1,1
CHEMBL3603914,N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1,1
CHEMBL4173487,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(C3CCCCC3)nc2c1,1
CHEMBL595482,Cc1nc2ccccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL192,CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,0
CHEMBL398584,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL1088241,COc1cc(Nc2c(C#N)cnc3cc(C=CCCN(C)C)c(OC)cc23)c(Cl)cc1Cl,1
CHEMBL475667,Cc1cc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl,1
CHEMBL4202411,CC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,0
CHEMBL565628,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1,1
CHEMBL2035823,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccn3)c(Cl)c2)n1,1
CHEMBL477063,COc1cnc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)cc1O,0
CHEMBL603636,CC(C)c1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL3634503,Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1,1
CHEMBL1098401,CS(=O)(=O)c1cccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL3765275,CN(C)Cc1cccc(C2c3nnc(O)c4cccc(c34)NC2c2ccccc2)c1,1
CHEMBL2431051,CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,1
CHEMBL1088738,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(O)CC3)n2)ccc2[nH]ccc12,1
CHEMBL1818065,CC(=O)NCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL595454,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(C)C)c2)ccc1Cl,1
CHEMBL559583,CC(C)OC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1615025,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL1935601,O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3,1
CHEMBL4438037,O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL4214533,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL611932,CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O,0
CHEMBL538635,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21,0
CHEMBL4218564,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1,1
CHEMBL4444169,[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL2059581,COC[C@@H]1CCCN1CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2,0
CHEMBL3603908,N#Cc1ccc(F)c(-c2cc(-n3cccn3)ncn2)c1,1
CHEMBL480929,O=C(COc1cccnc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL4176183,CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1)C(C)C,1
CHEMBL489058,CCN1CCN(CCC=Cc2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1,1
CHEMBL1835222,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1,0
CHEMBL595483,CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL3785258,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4645439,CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4204664,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3C(C)c3ccc(Cl)c(Cl)c3)c(=O)n2c1,0
CHEMBL403698,COc1cc2nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc(Nc3ccccn3)c2cc1OC,0
CHEMBL1098403,CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL1672199,COc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1OC,0
CHEMBL2036635,C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,0
CHEMBL3354935,CC(C)(NC(=O)c1nn(C(C)(C)C)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
CHEMBL4569725,O=S(=O)(NCc1ccc(-c2ccc(F)nc2)cc1)c1cc2ccc(Cl)cc2[nH]1,1
CHEMBL1779539,Cc1c2c(n3c1CCCN1C[C@@H](F)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1094557,COc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4171334,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)cc(C(F)(F)F)n3)c(F)c2)o1)C(C)C,0
CHEMBL4162305,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(O)n3)c(F)c2)o1)C(C)C,0
CHEMBL2386149,CC1(c2ccc(-c3ccc(C#N)cn3)cc2)COC1,0
CHEMBL215769,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1,1
CHEMBL1096380,CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,0
CHEMBL474788,CC(=O)c1ccc(NCC(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL1645020,COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1,1
CHEMBL4208095,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL1935425,O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL4592798,N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccccc1,1
CHEMBL453311,Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1,1
CHEMBL272980,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,0
CHEMBL595689,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL1835135,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F,1
CHEMBL1099371,COCCNCc1cccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1,1
CHEMBL4585089,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(Cl)c1,0
CHEMBL594063,CC(C)c1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL3676300,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL2165788,CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1,0
CHEMBL3259947,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1F,0
CHEMBL1760606,Cc1c2c(n3c1CCNCC(O)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2031486,Cc1cc2c(C(=O)NC[C@@H]3[C@H](C)CCCN3C(=O)c3nc(C)sc3-c3ccccc3)cccc2o1,0
CHEMBL459773,COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC,0
CHEMBL1650440,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Br)c1=O,1
CHEMBL4172804,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)(C)O,1
CHEMBL1917464,C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1,0
CHEMBL4224769,C=C(C)[C@@H]1CC[C@]2(CNCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4161887,Cc1ccc(C2(CNC(=O)[C@@H](Cc3ccc(C#N)cc3)NC(=O)Nc3ccc(F)cc3)CC2)cc1F,0
CHEMBL2011150,CCC1=C(c2nc(C3CCCCC3)co2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,0
CHEMBL3421982,N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1,1
CHEMBL4471433,FC(F)(F)CC(c1ccco1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL1086035,CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2Cl)S1(=O)=O,1
CHEMBL1209158,COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1,1
CHEMBL1808993,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O)nc(N5CCOCC5)n4)cc3)cc2)CC1,0
CHEMBL4176578,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3cccs3)cnc-2c1O,0
CHEMBL600850,O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1,1
CHEMBL3397057,COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL2431547,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)cc2)cc1F,1
CHEMBL1650442,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2Cl)c1=O,0
CHEMBL3959336,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1,0
CHEMBL4216020,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(OC(F)(F)F)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL1672200,COc1ccc(-c2csc(Nc3ccc4ccccc4n3)n2)cc1OC,0
CHEMBL4459381,O=C(NCCCCN1CCN(c2ccccc2O)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL3355194,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F,1
CHEMBL1738702,O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,0
CHEMBL2012892,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2,1
CHEMBL3262625,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4ccnc(O)c34)cccc12,1
CHEMBL4129699,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0
CHEMBL589706,Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)c1,0
CHEMBL2403887,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC1CCCC1)C(C)(C)C)C(=O)O,0
CHEMBL395686,CC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL1829767,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O,1
CHEMBL1651842,CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,1
CHEMBL4563060,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1,0
CHEMBL1084106,O=C(Nc1cc2ccnc(O)c2cc1Cl)C(NC1CC1)c1ccccc1,1
CHEMBL3609372,CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,1
CHEMBL3262617,N[C@H]1COCC[C@H]1Nc1cc2ncnc(O)c2c(Nc2cccc3cc[nH]c23)n1,1
CHEMBL1631892,C(#Cc1[nH]nc2ccccc12)c1ccncc1,0
CHEMBL3353881,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1,0
CHEMBL479835,COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1,1
CHEMBL1778488,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCNC3)cc21,1
CHEMBL456379,Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1,1
CHEMBL2031506,Cc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0
CHEMBL497662,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Cl)c4)CC3)cc2N1,1
CHEMBL482074,Cc1cc(NCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)ccc1Cl,1
CHEMBL3112908,Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)c1,1
CHEMBL3262622,Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4ccnc(O)c34)cccc2n1,1
CHEMBL1779547,Cc1c2c(n3c1CCCN1CCC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1760599,Cc1c2c(n3c1CCNCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2386141,Fc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1,0
CHEMBL493539,O=[N+]([O-])c1cnc(Sc2nc3ccccc3s2)s1,0
CHEMBL1808635,Cc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1,1
CHEMBL1651846,CS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1,0
CHEMBL590073,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21,1
CHEMBL2349539,Cc1cccc(NC(=O)c2nn(C)c(-c3cc(F)cc(F)c3)c2C)n1,0
CHEMBL3337540,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(F)c3)CC2)cc1F,1
CHEMBL4206963,Cc1cc(O)ccc1C(=O)NCCc1ccc(C(C)(C)C)cc1,1
CHEMBL1829765,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2F)OC1=O,0
CHEMBL540715,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)NC1CC1,0
CHEMBL2398479,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0
CHEMBL595345,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(=O)(=O)CC(C)C)c2)c1,1
CHEMBL2431540,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F,1
CHEMBL2312303,O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1,1
CHEMBL477064,CCCOc1cnc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)cc1O,0
CHEMBL4555210,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OCCF)cc2)CC1,1
CHEMBL4439006,C[C@@H]1OCC2(CCN(c3nc4nnc(-c5ccnc(NC6CC6)c5Cl)c-4c(O)n3C)CC2)[C@@H]1N,0
CHEMBL482160,O=C(COc1ccccc1)NC(c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL1095682,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12,1
CHEMBL1096635,COCCCn1nc(-c2cccc(OC(F)(F)F)c2)nc2c(=O)n(C)c(=O)nc1-2,0
CHEMBL1290170,CC(CNC(=O)c1ccc(F)cc1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1,1
CHEMBL4279843,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CCC4)c3)cc12,0
CHEMBL4212856,C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O,1
CHEMBL1808981,CNCCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1,0
CHEMBL4128926,CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12,0
CHEMBL4465319,CCn1cc(C(=O)NCCOC)c(=O)c2cc(C(C)=NNC(=O)c3ccncc3)ccc21,0
CHEMBL4172556,O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1,0
CHEMBL3422089,CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccc1Cl,0
CHEMBL568800,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1,1
CHEMBL2179508,Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3cc(F)cc(F)c3)CCCC2)n1,0
CHEMBL19019,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0
CHEMBL4641716,N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,0
CHEMBL461890,CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1,1
CHEMBL1767254,NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12,1
CHEMBL4218709,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL941,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
CHEMBL3787611,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4129161,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1,0
CHEMBL4203889,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1,0
CHEMBL2205593,O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F,1
CHEMBL4177000,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCCO2,0
CHEMBL473326,Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2,1
CHEMBL4286495,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12,0
CHEMBL4438114,CCN(CC)C(=O)C(C#N)=C(NC)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL475668,CC(=O)Nc1ccc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4209136,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(C)CS(=O)(=O)C5)cc4C)c3c2)cc1,0
CHEMBL4438146,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL2179509,Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3ccc(F)c(F)c3)CCCC2)n1,0
CHEMBL1171012,CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL4213604,CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,0
CHEMBL2431544,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1,1
CHEMBL3770525,O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCCC2)cc1,1
CHEMBL2386157,CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)nc2)cc1,1
CHEMBL3892956,Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1,1
CHEMBL1224225,CN(C)CCC(c1ccc2cc(F)ccc2c1)n1ncnn1,1
CHEMBL514954,CN(CC(=O)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1,1
CHEMBL2312655,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1,0
CHEMBL594994,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL2386153,N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1,0
CHEMBL129198,CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,1
CHEMBL594757,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL563527,O=C(Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1,1
CHEMBL4283315,CC(C)(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1,0
CHEMBL4466465,CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,1
CHEMBL3990213,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1,0
CHEMBL2012900,C#Cc1ccc(Nc2c(C(=O)NOC[C@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1,0
CHEMBL1270910,CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1,1
CHEMBL2391368,O=C(CN1CCN(C2CCCC2)CC1)NC1CCCCC1,1
CHEMBL3093805,O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cccc(F)c1,1
CHEMBL3400443,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CC2CCOCC2)C(C)C)ccc1OC,0
CHEMBL1087425,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12,0
CHEMBL1080802,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N(C)C)cc2)ccc2[nH]ccc12,1
CHEMBL3262618,C[C@H](N)CNc1cc2ncnc(O)c2c(Nc2cccc3cc[nH]c23)n1,1
CHEMBL4567073,CC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL583050,CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1,0
CHEMBL595782,Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL3133068,Cc1csc(-c2coc3cc(OCC4CC4)cc(C)c3c2=O)n1,1
CHEMBL3814478,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1,0
CHEMBL3357432,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN(C)C,1
CHEMBL4175116,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)o1)C(C)C,1
CHEMBL3651953,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1,0
CHEMBL3262358,N[C@H]1CCCC[C@H]1Nc1cc2ncnc(O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1,1
CHEMBL4172793,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(F)cnc-2c1O,0
CHEMBL2035812,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(F)c2)n1,1
CHEMBL568825,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C)CC3)nc2c1,1
CHEMBL1778195,CC(=O)NCC(=O)N1CCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)CC1)CC(C)(C)CC3=O,0
CHEMBL4214428,CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1,1
CHEMBL458084,N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F,1
CHEMBL1835217,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O,1
CHEMBL392237,CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,1
CHEMBL428712,Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,1
CHEMBL2013052,CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL482362,O=C(COc1ccccc1)NC(c1ccccc1C(F)(F)F)c1cc(Cl)c2cccnc2c1O,1
CHEMBL231778,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)O,0
CHEMBL473434,Cc1cc(OCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)ccc1Cl,1
CHEMBL4217033,CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2Cl)cc1,1
CHEMBL3337533,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F,0
CHEMBL4170562,CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)NC1COC1,1
CHEMBL1935594,CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21,1
CHEMBL2324590,CC(C)n1nc(Cc2cc(F)cc(Cl)c2)c2c(N)ncnc21,1
CHEMBL4169762,CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)nc1O,0
CHEMBL2205766,CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1,0
CHEMBL3417105,O=C(c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1)N1CCOCC1,0
CHEMBL3676167,COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL1645004,Nc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1,1
CHEMBL4202907,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)cc1,1
CHEMBL1957266,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,1
CHEMBL3357435,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCN(C)CC1,1
CHEMBL2011147,CCC1=C(C(=O)CC2CCC(CC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL1096156,COc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4172893,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CCOCC1,1
CHEMBL3580779,N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21,0
CHEMBL3093815,CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O,1
CHEMBL584735,CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2c(C)cccc2n1,1
CHEMBL1760350,O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccccc2)CC1,1
CHEMBL611465,CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL4448494,Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C,0
CHEMBL3355225,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3764811,CN(C)Cc1ccc(C2Nc3cccc4c(O)nnc(c34)C2c2ccc(CN(C)C)cc2)cc1,0
CHEMBL2159748,N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2,0
CHEMBL4294077,Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4F)CC3)c2c1,1
CHEMBL593884,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(S(C)(=O)=O)cc2)c1,0
CHEMBL2391358,CCC(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1,1
CHEMBL3600831,NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1,1
CHEMBL4165647,O=S(=O)(NCCN1CCOCC1)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,1
CHEMBL562114,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O,0
CHEMBL4203419,O=C(c1cnc2ccc(F)cc2c1N1CC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL4277239,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12,0
CHEMBL2326199,CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1,1
CHEMBL1835218,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O,1
CHEMBL3355212,COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cc(OC)c1C=CC(=O)O,0
CHEMBL1092404,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21,0
CHEMBL1087978,CCN1CCN(CCC=Cc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1,1
CHEMBL4287762,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12,0
CHEMBL607090,COc1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O,1
CHEMBL3216984,CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21,0
CHEMBL3400459,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCOCC2)C(C)C)ccc1OC,0
CHEMBL1092073,CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1,0
CHEMBL4476487,CCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,1
CHEMBL574005,COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1NCc1c(Cl)cccc1Cl,0
CHEMBL4217352,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,0
CHEMBL1760212,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1,1
CHEMBL3357882,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCOP(=O)(O)OC(C)(C)C,1
CHEMBL1645005,COc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1,1
CHEMBL2386151,CC(c1ccc(-c2ccc(C#N)cn2)cc1)C(F)(F)F,1
CHEMBL2207854,Cc1ccc(-c2c(C)nn3c(NCCCN(C)C)cc(C)nc23)cc1,1
CHEMBL4440059,Cc1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL1672207,Cc1ccc(Nc2nc(-c3c(-c4ccccc4)noc3C)cs2)nc1,1
CHEMBL3906031,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1,0
CHEMBL3408951,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc([C@H](C)N5CCOCC5)cc4)[nH]nc3c1)C(=O)N2C,1
CHEMBL3770586,NCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1
CHEMBL1684072,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21,1
CHEMBL3601373,CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)cc1,1
CHEMBL1915048,CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1,0
CHEMBL1290150,O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,0
CHEMBL2035824,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccnc3)c(Cl)c2)n1,1
CHEMBL2349543,COc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1,0
CHEMBL2402899,CC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1,0
CHEMBL4160061,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2ccn(C)c2c1,1
CHEMBL1760859,CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1,1
CHEMBL1682441,C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O,1
CHEMBL3410045,Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1,0
CHEMBL4647401,CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1,0
CHEMBL3769689,CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1,1
CHEMBL3774871,CN1CCC2(CC1)C(=O)Nc1cc(C=C3c4ccccc4COc4cc(F)ccc43)ccc12,0
CHEMBL2036653,COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1,0
CHEMBL1083191,COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1,1
CHEMBL4226272,C=C(C)[C@@H]1CC[C@]2(CNCCN3CCC(F)(F)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL2431625,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(F)c1,1
CHEMBL4162340,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2ccnc-2c1O,0
CHEMBL1086220,CN(C)CC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL461442,CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1,0
CHEMBL4244803,COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1,0
CHEMBL3601299,CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)cc1,0
CHEMBL1650443,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,0
CHEMBL3653164,COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1,1
CHEMBL1923729,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1,0
CHEMBL540716,CC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,0
CHEMBL582809,CNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2n1,1
CHEMBL1171290,CCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL3417585,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1,0
CHEMBL1096671,COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1169999,CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL1215851,O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c(C(F)(F)F)cccc12,0
CHEMBL4648473,CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1,0
CHEMBL3357898,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OCc1ccc(Cl)cc1,0
CHEMBL3601022,OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1,0
CHEMBL4535174,O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL4451623,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1,1
CHEMBL2391377,CCC(=O)N1CCN(C(C)C(=O)NC2CCCC2)CC1,0
CHEMBL3103000,Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1,1
CHEMBL4452300,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1nc-2c[nH]1,1
CHEMBL2333882,CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,1
CHEMBL4218348,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1,0
CHEMBL1779536,Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O,1
CHEMBL4583185,[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL401805,Oc1cc(C(F)(F)F)c2cc3c(cc2n1)OC[C@H](C(F)(F)F)N3CC(F)(F)F,0
CHEMBL4649293,CC(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(N)=O,0
CHEMBL1085233,CNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL3634382,Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1,1
CHEMBL4171228,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12,0
CHEMBL1949758,O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3,1
CHEMBL4526274,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,1
CHEMBL1650444,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(Cl)ccc2Cl)c1=O,1
CHEMBL1171013,CC(=O)c1c(Cl)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL3598098,CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1,0
CHEMBL4203795,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1,1
CHEMBL3410047,COc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1,1
CHEMBL414993,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2018288,NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)cc4)ccc3n2)cc1,0
CHEMBL3580775,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21,0
CHEMBL551338,CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1,1
CHEMBL4576507,[2H][C@]1(c2c(F)ccc(Cl)c2F)CCN([C@H]2CC=CCCC(=O)Nc3cc(NC(=O)OC)ccc3-c3[nH]c2nc3Cl)C(=O)O1,0
CHEMBL1214659,Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1,1
CHEMBL4163247,C=C(C)[C@@H]1CCC2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1083408,CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL1681812,Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL523035,CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL3598113,CC(C)c1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1,0
CHEMBL4460978,Cc1cc(-c2cccc(OCCn3c([N+](=O)[O-])cnc3C)c2)nc2ccccc12,0
CHEMBL577072,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1,1
CHEMBL176151,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3=O)CC1,1
CHEMBL429459,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL1683870,CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL247774,CCOC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL4449492,O=S(=O)(NCc1ccc(-c2ccc(F)nc2F)cc1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL4204700,COc1ccc2ccn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c2c1,0
CHEMBL1097158,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(F)c(S(C)(=O)=O)c2)c1,1
CHEMBL2024116,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(C)n1,0
CHEMBL4294371,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CC4)c3)cc12,0
CHEMBL4169403,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)cnc-2c1O,0
CHEMBL1086402,COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1OC,0
CHEMBL4214314,O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL1683439,CC(C)(C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1,0
CHEMBL4642450,C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)C(F)(F)F,0
CHEMBL4450922,O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL593215,O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O,0
CHEMBL611930,O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O,0
CHEMBL2158705,NC(=O)O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1,1
CHEMBL473807,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6nc(O)c(O)nc6c5)CC4)cccc3[nH]2)cc1,1
CHEMBL1683422,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1,0
CHEMBL4646586,N#CN1CC(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,1
CHEMBL3715203,CCOc1ccccc1C(=O)Nc1ncccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,1
CHEMBL4175967,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL1645009,O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2cnccn2)CC1,1
CHEMBL1760600,Cc1c2c(n3c1CCCNCC(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2059583,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21,0
CHEMBL1085671,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12,1
CHEMBL497485,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1,1
CHEMBL1085338,CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL2391382,CC(C)(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1,1
CHEMBL3422080,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1,1
CHEMBL4206892,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL2181634,Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL4278933,Fc1cccc(-c2ccccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1,1
CHEMBL4204849,N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccsc34)cc2)CC1,1
CHEMBL4205223,Clc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1,1
CHEMBL3653185,COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1,1
CHEMBL4175548,O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4586148,COc1ccc(C(=O)Nc2ccc(O)c3ncccc23)cc1OC1CCCC1,0
CHEMBL570865,C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2,1
CHEMBL4172968,N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1,0
CHEMBL4128615,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1,0
CHEMBL1096628,O=c1nc2n(CCC3CC3)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c(=O)n1CC1CC1,0
CHEMBL3747584,Cc1c(-c2cccnc2)n(C)c2ccccc12,1
CHEMBL1650428,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O,0
CHEMBL1090780,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1,0
CHEMBL3742143,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1,1
CHEMBL566038,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(CCN2CCCC2)nc1,0
CHEMBL4566371,CN1C[C@H]2N(C(=O)C3(O)CCS(=O)(=O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21,0
CHEMBL569533,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1,1
CHEMBL2402903,CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1,0
CHEMBL1645002,O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccccn2)CC1,1
CHEMBL4126388,Oc1c(Cl)cc(Cl)c2ccc(-c3cc4cc(Cl)ccc4[nH]3)nc12,0
CHEMBL4571226,O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2ccc(Cl)cc2[nH]1,1
CHEMBL3770919,CCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,1
CHEMBL2386154,N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)nc2)nc1,0
CHEMBL3235767,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccccc21,1
CHEMBL4210359,CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1,0
CHEMBL4205415,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,1
CHEMBL4521157,N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1,0
CHEMBL3400951,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL176282,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccc(C)cc54)CC3)ccc21,1
CHEMBL3400175,Cc1nc(-c2ccc3c(ccn3CC(C)C)c2)sc1C(=O)O,1
CHEMBL2324594,CC(C)n1nc(C(O)c2cccc(Cl)c2Cl)c2c(N)ncnc21,1
CHEMBL3400954,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL4470092,Oc1ccc(-c2cc(-c3ccccc3Cl)nc3c2Cc2c(O)cccc2-3)cc1,0
CHEMBL4446892,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,0
CHEMBL3408617,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL569077,Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCC3)nc2c1,1
CHEMBL1091482,COCCNCc1cccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1,1
CHEMBL1645007,O=C(c1cccc(C#CCc2ccccc2)c1)N1CCN(c2ccccn2)CC1,1
CHEMBL3410048,COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1,0
CHEMBL4209787,O=C(c1cnc2ccc(F)cc2c1N1CCC(F)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL4463923,N#CC(=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1,0
CHEMBL3357428,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OC(=O)C[C@H](O)C(=O)O,0
CHEMBL2059588,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21,0
CHEMBL4458978,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCCC3)cc2)CC1,1
CHEMBL4540244,CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL1835221,CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O,1
CHEMBL1094742,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1,0
CHEMBL2324601,CC(C)(C)n1nc(Cc2cc(Cl)ccc2F)c2c(N)ncnc21,1
CHEMBL2398476,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,1
CHEMBL4214831,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccccc1,0
CHEMBL3545215,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,0
CHEMBL4276822,O=C(N[C@@H](Cn1ccnc1)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL3559404,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCOP(=O)(O)O,1
CHEMBL270908,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C(=O)N2,1
CHEMBL3422071,CN1CCC(Oc2ccc(-c3[nH]nc4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1,0
CHEMBL2403727,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL439849,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,1
CHEMBL2431655,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCNCC1,0
CHEMBL4453979,N#CC(=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1,0
CHEMBL4290851,CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC,0
CHEMBL4206309,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(O)(c3ccccc3)CC2)CC1,1
CHEMBL2031481,Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1,0
CHEMBL4438748,CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,1
CHEMBL245585,NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL477863,CCCOc1ccc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)nc1O,0
CHEMBL4217128,N=c1c(C(=O)NCC(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL2386160,N#Cc1ccc(NC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)cc1,0
CHEMBL3715539,CCOc1ccccc1C(=O)Nc1cccnc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,0
CHEMBL2403732,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cccnc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL247775,Cc1cccc(COC(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)n1,0
CHEMBL4203034,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccsc1,0
CHEMBL4440098,CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,0
CHEMBL3763358,COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC,0
CHEMBL3354961,CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL1224303,CN(C)CCC(c1ccc(Cl)c(Cl)c1)n1ncnn1,1
CHEMBL4165348,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCCO,1
CHEMBL1935114,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1,0
CHEMBL612006,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL4161914,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NC1CC1,1
CHEMBL4440718,[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL590587,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21,1
CHEMBL1650434,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,0
CHEMBL4559165,CC1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1,1
CHEMBL482967,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,0
CHEMBL4205752,CC(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL1650403,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O,0
CHEMBL1092401,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1,0
CHEMBL497,Oc1c(I)cc(Cl)c2cccnc12,0
CHEMBL10188,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0
CHEMBL4164673,O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1,0
CHEMBL1779532,Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL535,CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1
CHEMBL2349540,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)c(Cl)c3)c2C)n1,0
CHEMBL2349535,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)cc3)c2C)n1,0
CHEMBL3408622,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1C=CC(=O)O,0
CHEMBL385072,Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1,0
CHEMBL1778208,Cc1c2c(n3c1CCCNC(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL1834420,NC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,0
CHEMBL4591557,N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1C1CCCC1,1
CHEMBL185951,CN1CCN(C(=O)c2nc3cc(Cl)ccc3[nH]2)CC1,1
CHEMBL2011151,CCC1=C(c2nc(C3CCCCC3)cs2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL551187,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O,0
CHEMBL3182437,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,1
CHEMBL561311,COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL226630,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,1
CHEMBL3408623,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL4644757,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)Nc1ccc(F)nc1,0
CHEMBL4217279,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1,0
CHEMBL1778199,Cc1c2c(n3c1CCCN(C(=O)CN(C)C)[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL366958,O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O,1
CHEMBL3633899,COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl,0
CHEMBL2059579,CC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2,0
CHEMBL4448785,Cc1ccc2c(C(CC(F)(F)F)c3ccco3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL4447631,Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1,0
CHEMBL4210811,N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1,1
CHEMBL3357887,CCCCCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL1503,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,1
CHEMBL3261277,COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1,0
CHEMBL1088332,N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O,0
CHEMBL2391354,O=C(CN1CCN2CCCCC2C1)NC1CCCCC1,1
CHEMBL552362,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O,0
CHEMBL3337536,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1F,1
CHEMBL567283,CCOCCn1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1=O,1
CHEMBL3259950,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F,0
CHEMBL3357892,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCNN1CCCC1,0
CHEMBL4168477,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCN,0
CHEMBL346178,CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,1
CHEMBL569532,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1,1
CHEMBL4647147,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL2376391,CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCCC6C(N)=O)c5c4c3)ccc2C1,0
CHEMBL348475,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,0
CHEMBL401542,NCc1c(-c2ccccc2Cl)ccc2ncn(CCO)c12,0
CHEMBL4175829,CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1,0
CHEMBL4446421,COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C,1
CHEMBL1800633,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCOCC2)n2c1nc1ccccc12,1
CHEMBL4288921,C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1,0
CHEMBL4218305,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)CC2)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL3408850,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)cnc1C=CC(=O)O,0
CHEMBL232766,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)OCCN1CCCC1,1
CHEMBL253032,Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1,1
CHEMBL255552,Cn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21,0
CHEMBL2333896,COc1cc(-c2cn[nH]c2)cc2c(O)nc(C(N)c3cccc(Cl)c3)nc12,0
CHEMBL481895,N#Cc1ccccc1C(NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL604907,CCCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL549449,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21,0
CHEMBL4435280,CC(C)[C@H]1CC[C@@H](N2CCC(n3ccc4ccccc43)CC2)CC1,1
CHEMBL1683425,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCC#N)c4)[nH]n3)cc2)CC1,1
CHEMBL1779543,Cc1c2c(n3c1CCCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL517013,CC(C)c1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1,1
CHEMBL4461077,Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2ccnc(O)c12,1
CHEMBL590084,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21,1
CHEMBL3787677,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C(C)C)C(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL3357888,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(Cl)(Cl)Cl,1
CHEMBL4634268,CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,0
CHEMBL4555725,CCC(O)CNC(=O)COc1c(C)cccc1C,0
CHEMBL3732490,COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,0
CHEMBL510038,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,1
CHEMBL2381816,CCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21,0
CHEMBL475460,Cc1ccc(C(NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL4290804,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)nc4)cnc23)c2ccccc12,1
CHEMBL1760209,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)[nH]n2)CC1,1
CHEMBL1170191,CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL1779369,O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,0
CHEMBL1818047,COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,1
CHEMBL1200692,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
CHEMBL459215,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nc(O)c(O)nc6c5)CC4)cccc3[nH]2)cc1,1
CHEMBL3355193,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1F,1
CHEMBL1086420,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCCCC3)c2)ccc2[nH]ccc12,1
CHEMBL2018289,NS(=O)(=O)c1cc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5(C(F)(F)F)CC5)cc4)ccc3n2)cc(C(F)(F)F)c1,0
CHEMBL1922976,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3)cccc21,1
CHEMBL4098541,CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL4217115,CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1,1
CHEMBL2018283,NS(=O)(=O)c1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1,0
CHEMBL2346714,Cc1c(C(=O)Nc2cc(Cl)ccn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL2431642,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1,1
CHEMBL550786,CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O,0
CHEMBL3354949,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccn1,0
CHEMBL232764,O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C#CCO)cc1Cl,1
CHEMBL4545775,Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1,1
CHEMBL1760337,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)CC1,1
CHEMBL4443378,CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1,0
CHEMBL3416662,CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O,1
CHEMBL4204915,C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1,1
CHEMBL4293896,COc1ccncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O,1
CHEMBL1088737,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(N(C)C)CC3)n2)ccc2[nH]ccc12,0
CHEMBL3715235,CCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,1
CHEMBL2333898,Oc1nc([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL1829761,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O,1
CHEMBL4522212,CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,0
CHEMBL3740099,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC,1
CHEMBL3603919,N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1,0
CHEMBL1778205,COCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O,0
CHEMBL4465414,Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1,1
CHEMBL561111,COc1c(C)cnc(CN2CC(=O)Nc3c(Cl)nc(N)nc32)c1C,0
CHEMBL2346732,Cc1nc(C(=O)Nc2cccc(C(F)(F)F)n2)c(C)n1-c1ccc(F)cc1,0
CHEMBL4557068,O=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21,1
CHEMBL3398169,COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL1082226,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL1079376,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cc2)ccc2[nH]ccc12,1
CHEMBL2346731,Cc1nc(C(=O)Nc2cccc(F)n2)c(C)n1-c1ccc(F)cc1,0
CHEMBL1935111,CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1,0
CHEMBL595580,CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL4215797,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCC2)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL1645010,O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccncn2)CC1,1
CHEMBL1095714,CS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL4465144,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc(Cl)c-2[nH]1,1
CHEMBL1082458,CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL3400450,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCC2CCCCC2)C(C)C)ccc1OC,1
CHEMBL3262357,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4ncnc(O)c34)cccc12,1
CHEMBL2376504,CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21,1
CHEMBL1808980,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL1935100,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1,0
CHEMBL2431626,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(Oc2ccccc2)c1,1
CHEMBL3355186,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1F,1
CHEMBL2035816,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)c(Cl)c2)n1,0
CHEMBL2346891,CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1,1
CHEMBL4202537,CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL4438415,Cn1cc(-c2cc(F)ccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)cn1,1
CHEMBL2346722,Cc1csc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1,0
CHEMBL1935590,O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CNCC3,1
CHEMBL3357900,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)NC,1
CHEMBL2035815,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(C(F)(F)F)nn3C)c(Cl)c2)n1,0
CHEMBL420311,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,0
CHEMBL4475601,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(Cl)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL982,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0
CHEMBL3634158,COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3csc(C(F)(F)F)n3)nc2c1C,0
CHEMBL3634378,Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1,1
CHEMBL390529,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O,1
CHEMBL2398474,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,1
CHEMBL4218717,Fc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1,1
CHEMBL1821735,CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1,1
CHEMBL4203375,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1F,1
CHEMBL2324597,CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21,1
CHEMBL1650432,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O,0
CHEMBL4541806,CCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL1778196,Cc1c2c(n3c1CCN(C(=O)CN(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4206247,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1F,1
CHEMBL1080656,O=C(Nc1cccc(-c2ccnc3c(C#CCCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1,0
CHEMBL4207918,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1Br,1
CHEMBL571000,O=CNCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,0
CHEMBL2131647,Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,0
CHEMBL4203373,CC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL3971059,CC(C)NC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL2204010,CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2cnc(O)c(C)c2)n1,1
CHEMBL4568323,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12,0
CHEMBL2059590,CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1,0
CHEMBL2312657,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1Br,0
CHEMBL570656,CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1,1
CHEMBL4577891,CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCC1CCN(C)CC1)C(=O)O,0
CHEMBL4217482,Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12,1
CHEMBL1079612,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc2[nH]ccc12,1
CHEMBL3653231,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1,0
CHEMBL1096283,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,0
CHEMBL1084313,CNC[C@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O,1
CHEMBL2059587,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21,0
CHEMBL2403317,COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F,1
CHEMBL4550424,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Br)ccc2[nH]1,0
CHEMBL3401541,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC,1
CHEMBL4467513,CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,0
CHEMBL1835215,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)C4)n3)cc2)C1=O,1
CHEMBL594175,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1,0
CHEMBL1760347,Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
CHEMBL4460447,C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,0
CHEMBL1204411,CNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O,1
CHEMBL1650426,C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,1
CHEMBL1650435,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O,0
CHEMBL3775389,CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(C=C3c4ccccc4COc4cc(F)ccc43)ccc12,0
CHEMBL4169149,O=C(c1ccc2c(c1)OCO2)c1c[nH]c(-c2c[nH]c3ccccc23)n1,0
CHEMBL1236677,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL2431543,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(-c2ccccc2)c1,1
CHEMBL1098134,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1084908,N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N,0
CHEMBL1306947,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1,1
CHEMBL4533821,O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,1
CHEMBL4206579,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cccnc4C)c3c2)cc1,1
CHEMBL1684075,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(OC[C@H](O)CO)cnc21,1
CHEMBL515049,Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1C,1
CHEMBL4162303,N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1,0
CHEMBL3403619,O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,0
CHEMBL3301610,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,0
CHEMBL4206479,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCO2)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL3764768,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)C,0
CHEMBL4457990,CCCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21,0
CHEMBL4463581,O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCS(=O)(=O)CC1,0
CHEMBL1916399,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1,0
CHEMBL1092074,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1,1
CHEMBL2323021,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1,0
CHEMBL4202477,CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1950743,CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O,0
CHEMBL3601023,Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO,0
CHEMBL3598112,CC(C)c1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1,0
CHEMBL4646441,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2ccn1,0
CHEMBL3601300,Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O,0
CHEMBL4546237,N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1,0
CHEMBL3357891,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCOCCOC,0
CHEMBL3603916,Cc1cc(C#N)cc(-c2cc(-n3cccn3)ccn2)c1,0
CHEMBL336293,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12,0
CHEMBL1645015,COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL1394402,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1,1
CHEMBL2403225,COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2ccc(F)cc2F)c1C(F)(F)F,1
CHEMBL3400952,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1C=CC(=O)O,0
CHEMBL1760611,Cc1c2c(n3c1CC[C@@H](C)N[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1090574,CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21,1
CHEMBL4543789,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccoc2)c1,1
CHEMBL227676,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O,0
CHEMBL4439729,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0
CHEMBL4130100,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1,0
CHEMBL246574,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1Cl,0
CHEMBL567314,N#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,0
CHEMBL473842,CN(CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1,1
CHEMBL1939491,CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl,1
CHEMBL2059585,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21,0
CHEMBL3357894,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OC,0
CHEMBL2381929,Cn1cc/c(=N\c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(Cl)cc21,0
CHEMBL567294,O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL4211702,CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1,0
CHEMBL4438202,CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL4210851,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL569141,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccn1,1
CHEMBL2429886,O=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1,1
CHEMBL2346752,Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCCO1)C(=O)Nc1ncc(Cl)s1,0
CHEMBL2087331,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(=O)N(C)C)cc2ccccc21,0
CHEMBL4214571,Fc1ccc(F)c(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1
CHEMBL4455446,C[C@@H]1OCC2(CCN(c3nc4nnc(-c5cccc(Cl)c5Cl)c-4c(O)n3C)CC2)[C@@H]1N,0
CHEMBL571994,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1,1
CHEMBL482171,O=C(COCc1ccccc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL3416658,COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC,0
CHEMBL1079435,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL3780429,CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23,0
CHEMBL4473491,FC(F)(F)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,0
CHEMBL2031470,C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2,0
CHEMBL3422094,O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,1
CHEMBL2346737,Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1,0
CHEMBL4203837,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccc(OC)cc4C)c3c2)cc1,1
CHEMBL4164905,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CC1,1
CHEMBL4547789,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(Cl)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,1
CHEMBL4460387,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)Cc2nn[nH]n2)c1,0
CHEMBL4206819,Oc1c2c(-c3nccs3)nc(Cc3ccc4c(c3)OCO4)c-2oc2cccc(F)c12,0
CHEMBL1169746,CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)O)c1,1
CHEMBL1081357,CCC(C)NS(=O)(=O)Cc1ccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1,1
CHEMBL583879,Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCCC2)ccc2[nH]ccc12,1
CHEMBL1683315,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccccc4)c3)[nH]n2)c1,1
CHEMBL4441036,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1,0
CHEMBL1818062,COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1,0
CHEMBL2346735,Cc1nc(C(=O)Nc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,0
CHEMBL1835133,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1,1
CHEMBL1645023,COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1,0
CHEMBL1683431,C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1,1
CHEMBL1778197,CC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)N[C@@H](C)C1)CC(C)(C)CC3=O,1
CHEMBL1086178,COCCNCc1ccc(C=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1,1
CHEMBL1779535,CC(=O)N1CCN2CCCc3c(C)c4c(n3-c3ccc(C(N)=O)c(c3)NC[C@H]2C1)CC(C)(C)CC4=O,1
CHEMBL4167912,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL3717389,CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1,0
CHEMBL4218574,CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccncc4)c3n2)CC1,1
CHEMBL592692,O=S(=O)(NC1CCN(CCCO)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,1
CHEMBL560538,O=C(NCCCc1ccccc1)c1cccnc1,0
CHEMBL3261276,COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1,1
CHEMBL3113193,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1O,1
CHEMBL3906031,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)CO)c1,0
CHEMBL1204414,CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O,0
CHEMBL1082404,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1,0
CHEMBL4535063,OC(C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F,1
CHEMBL1096155,COc1cc(N2CCN(C3CCN(c4cccc5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3672389,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4nc(C)no4)c3)cc12,1
CHEMBL1084292,CC(C)(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL2431656,CN1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1,0
CHEMBL2403630,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cscn3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3601294,CN(C)Cc1ccc(CCn2ccc(OCc3ccccc3)cc2=O)cc1,1
CHEMBL1683885,CNCC1(c2ccc(Cl)cc2)CCCCC1,0
CHEMBL2403733,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccncc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL4209231,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)C(=O)Cc2ccccc23)CC1,1
CHEMBL594983,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1,1
CHEMBL4514156,COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1,0
CHEMBL3634391,COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1Cl,1
CHEMBL2104993,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,1
CHEMBL4292773,CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCSc3ccccc3)c(C)c2)cn1CC,0
CHEMBL3354958,O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL555693,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21,0
CHEMBL2431634,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1,1
CHEMBL1169814,CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL521922,Oc1cc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)ncc1-c1ccoc1,0
CHEMBL1760865,CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1,1
CHEMBL4452992,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncccc2N)[C@H]1NC(C)=O,0
CHEMBL4211678,CN1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1,1
CHEMBL175767,O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1,1
CHEMBL4174510,CC(C)(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4161070,CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)n1)C(C)C,1
CHEMBL1169700,N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0
CHEMBL1951032,COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1,0
CHEMBL1171291,CCCCN1C(=O)C(CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL3407774,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O,0
CHEMBL4228854,C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL257636,Cc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,1
CHEMBL2386146,CC(C)(CO)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL3786166,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4646118,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL4282979,CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1,0
CHEMBL1645012,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL521674,CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C,1
CHEMBL2012793,Cc1cc(C=CC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O,0
CHEMBL3763497,Cn1ncnc1C1c2nnc(O)c3cc(F)cc(c23)NC1c1ccccc1,0
CHEMBL4204068,C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N)ncnc21,0
CHEMBL2087328,CNC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2,0
CHEMBL4172563,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4cc(F)ccc4n3)c(F)c2)o1)C(C)C,1
CHEMBL3357901,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N(C)C,0
CHEMBL201607,CC(C(=O)O)c1cccc(/C(=N\O)c2ccccc2)c1,0
CHEMBL3354976,CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21,0
CHEMBL3603913,Cc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1,1
CHEMBL3357880,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)O,0
CHEMBL4213304,COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1,1
CHEMBL566829,N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F,0
CHEMBL3747207,Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1,1
CHEMBL3653158,COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O,1
CHEMBL564316,CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2,0
CHEMBL2391381,CC(=O)N1CCCN(CCC(=O)NC2CCCCCC2)CC1,0
CHEMBL4446961,COc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,1
CHEMBL176267,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3ncccc3c2)CC1,1
CHEMBL3422083,CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1)c1ccccc1Cl,0
CHEMBL1080994,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12,1
CHEMBL4285796,Fc1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)c1,1
CHEMBL3355185,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1F,1
CHEMBL4207993,CCCCSC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0
CHEMBL562476,CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21,1
CHEMBL1835127,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F,0
CHEMBL2431637,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(Br)ccc2c1,1
CHEMBL366917,COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C,1
CHEMBL568799,CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1,1
CHEMBL2335990,CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)N=C1C,0
CHEMBL3765291,Cn1ccnc1C1c2nnc(O)c3cccc(c23)NC1c1ccccc1,0
CHEMBL4521762,O=S(=O)(NCc1ccc(-c2cccnc2)cc1)c1cc2ccccc2[nH]1,1
CHEMBL589375,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1,0
CHEMBL270714,Cn1c(C#N)ccc1-c1ccc2c(c1F)C(C)(C)C(=O)N2,1
CHEMBL589620,N#Cc1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,1
CHEMBL4211406,CC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1,0
CHEMBL563216,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cccnc1,1
CHEMBL4212671,CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,1
CHEMBL4161554,C=C(C)[C@@H]1CC[C@]2(NCCN3CC4C(C3)C4NS(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1289183,O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1,1
CHEMBL4590192,O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL3741584,COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)nc1OC,1
CHEMBL589258,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,1
CHEMBL3216541,CCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12,1
CHEMBL1949759,O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21,0
CHEMBL3410054,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)c(F)c3)c2c1C,0
CHEMBL521256,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1CCCCN1CCCCC1,1
CHEMBL2024117,Cc1cc(-c2nnc(N)nc2-c2cc(F)cc(F)c2)cc(C)n1,0
CHEMBL390776,COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCCC(N)C3)nc12,1
CHEMBL4213430,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1,1
CHEMBL4276688,CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCSC)c(C)c2)cn1CC,0
CHEMBL1085511,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1,1
CHEMBL1170694,CCCCN1C(=O)C(CC2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL3103040,COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1,1
CHEMBL595344,CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL1651843,CCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,0
CHEMBL4291164,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CC4)c3)cc12,0
CHEMBL3764300,COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC,0
CHEMBL1829763,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,0
CHEMBL2031501,Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1,0
CHEMBL4218610,C[C@H](O)[C@@H](CSc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21,0
CHEMBL2391359,CCN1CCN(CC(=O)N(C)C2CCCC2)CC1C,1
CHEMBL179073,Cc1ccc2c(c1)N(C1CCN(CC(=O)Nc3nccs3)CC1)C(=O)OC2,1
CHEMBL2012895,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2,0
CHEMBL3353880,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)on1,1
CHEMBL556234,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c2ccc(F)cc2)cc1,0
CHEMBL4634542,C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12,0
CHEMBL4162629,CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)NC1CNC1,1
CHEMBL2403320,CC(C)N(c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1,0
CHEMBL3422067,O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1,1
CHEMBL2431649,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1,1
CHEMBL1778494,CN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,1
CHEMBL4163521,C=C(C)[C@@H]1CC[C@]2(NCCC3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4162987,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21,0
CHEMBL1096614,Cn1c(=O)nc2n(CCC3CC3)nc(C34CC5CC(CC(C5)C3)C4)nc-2c1=O,1
CHEMBL562081,CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1,0
CHEMBL4572794,COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)[C@H](C)C2)cc1,1
CHEMBL2012906,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1,0
CHEMBL2334292,Oc1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL1644759,Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL1645019,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1,1
CHEMBL605196,O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL1829477,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F,0
CHEMBL3337539,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1F,1
CHEMBL4581074,O=C(C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F,0
CHEMBL1682432,Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL4159255,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O,0
CHEMBL2048287,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1,0
CHEMBL3809595,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,0
CHEMBL4216026,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)ccc4C)c3c2)cc1,1
CHEMBL1813067,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(O)nn2)cc1,0
CHEMBL2398475,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,1
CHEMBL568903,CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cn1,0
CHEMBL2181721,Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1,1
CHEMBL521969,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=O)C[C@H]1C,0
CHEMBL1643368,Nc1nccc2cc(O[C@H]3CCCNC3)ccc12,0
CHEMBL1835129,CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL3337532,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F,0
CHEMBL564893,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccnc(OCC(F)(F)F)c1,1
CHEMBL2024114,Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1,0
CHEMBL3628485,N=C(N)Nc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1,1
CHEMBL2431645,O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL590594,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21,1
CHEMBL551110,CCNC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1171014,CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL241241,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL1471788,Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,1
CHEMBL3408844,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4cncnc4)n(C)c3c2)ccc1C=CC(=O)O,0
CHEMBL1084015,CCNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O,1
CHEMBL589136,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1,0
CHEMBL4577852,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@H]1c1cccc(O)c1,0
CHEMBL1204413,CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O,0
CHEMBL1344437,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1079611,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc2[nH]ccc12,1
CHEMBL3422098,CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1,1
CHEMBL1095368,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12,0
CHEMBL2391375,CC(C)(C)CCNC(=O)CN1CCN(C(=O)C2CCCCC2)CC1,1
CHEMBL3422069,CN1CCC(Oc2ccc(-c3[nH]nc4ccc(C(=O)NC(c5ccsc5)C5CCCC5)cc34)cc2)CC1,1
CHEMBL498271,C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1,0
CHEMBL556303,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,1
CHEMBL3354956,O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL464422,COc1ccc(F)cc1CCC1CCC(CCN)O1,0
CHEMBL2346725,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)n1,0
CHEMBL1087670,Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL3609633,COc1cc(-c2cn([C@H]3C[C@H](C)c4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,0
CHEMBL536743,CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2,1
CHEMBL4592513,N#CC(C(=O)N1CCCCC1)=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1,0
CHEMBL460877,Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCCN)C(=O)O,1
CHEMBL482360,O=C(COc1ccccc1)NC(c1ccccc1F)c1cc(Cl)c2cccnc2c1O,1
CHEMBL4169845,CS(=O)(=O)c1cccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)c1,0
CHEMBL3354941,CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
CHEMBL2386595,[2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,1
CHEMBL587760,CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O,1
CHEMBL1672206,Cc1ccc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)nc1,0
CHEMBL4159740,C=C(C)[C@@H]1CC[C@]2(NC(=O)C(C(C)C)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL1651845,CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,1
CHEMBL1672198,COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1,0
CHEMBL631,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,1
CHEMBL4209981,O=[N+]([O-])c1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1,0
CHEMBL2059577,CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCCCC2)c2ccccc21,0
CHEMBL4476294,Fc1ccc2[nH]cc(CCCN3CCN(c4nsc5ccccc45)CC3)c2c1,1
CHEMBL4569152,CC(=NNC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1ccccn1,0
CHEMBL4164482,CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)n1)C(C)C,1
CHEMBL3402690,Cc1nc(-c2ccc3c(c2)c([N+](=O)[O-])cn3C(C)C)sc1C(=O)O,0
CHEMBL4434876,Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0
CHEMBL4171677,CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1C)C(C)C,1
CHEMBL1829754,CC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1,0
CHEMBL4555822,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL2018287,CC1(Oc2nc(NCc3ccc(-n4cncn4)cc3)nc3ccc(-c4ccc(OC5CC5)nc4)nc23)CC1,0
CHEMBL2087335,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21,0
CHEMBL1092547,CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21,1
CHEMBL3770133,NCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1
CHEMBL3353354,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(CN4CCOCC4)cc3)[nH]nc2c1,1
CHEMBL4175942,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OC=CO2,0
CHEMBL2324602,CC(C)n1nc(Cc2cccc(Cl)c2Cl)c2c(N)ncnc21,1
CHEMBL2312653,Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1,1
CHEMBL4519310,O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12,1
CHEMBL474597,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCCCC1,1
CHEMBL2018277,COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C#N)CC4)c3n2)cn1,0
CHEMBL595937,CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL1094556,COc1cc(N2CCN(C3CCN(c4cccc5cc(C)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4216791,CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0
CHEMBL1169813,CC(=O)n1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1C,1
CHEMBL3990868,CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL4444213,Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0
CHEMBL4171904,COc1cnc(-c2cncnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL4208738,CCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,1
CHEMBL1650406,Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br,1
CHEMBL4127446,CS(=O)(=O)c1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(Cl)cc4Cl)cc3)o2)cc1Cl,1
CHEMBL4217795,CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1,1
CHEMBL550702,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N)ccc12)C(=O)O,0
CHEMBL4210878,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL3728620,COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,1
CHEMBL595222,CS(=O)(=O)c1cccc(Oc2cccc(-n3cnc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL1092638,CCc1nc(C)c(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)[nH]1,1
CHEMBL1258659,CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21,1
CHEMBL3356520,[2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NC(C)(C)c2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H],1
CHEMBL4549638,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,0
CHEMBL401821,Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1,1
CHEMBL214610,Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1,1
CHEMBL3771197,[2H]C([2H])([2H])CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,0
CHEMBL567491,CCOCCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O,1
CHEMBL4587635,Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1,1
CHEMBL4530697,Cc1ccc2c(C(C(=O)C(F)(F)F)c3ccccc3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL2431631,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(F)cc1F,1
CHEMBL2403886,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O,0
CHEMBL2391376,C[C@@H]1[C@@H](NC(=O)CN2CCN(C3CCCCC3)CC2)C[C@H]2C[C@@H]1C2(C)C,1
CHEMBL3261266,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NS(C)(=O)=O)c2)c(OC)c1,0
CHEMBL1091481,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12,0
CHEMBL2012893,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2,1
CHEMBL3408948,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)[nH]nc3c1)C(=O)N2C,1
CHEMBL3751890,Cc1nc(-c2cc3cc(OC(C)C)cc(C#N)c3[nH]2)sc1C(=O)O,0
CHEMBL477861,CCCOc1ccc(CN=Cc2c(O)nc(O)c3ccc(I)cc23)cc1O,0
CHEMBL2037608,COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O,0
CHEMBL4570430,COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1,1
CHEMBL1093081,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCOCC3)n2)ccc2[nH]ccc12,1
CHEMBL4641689,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL3262623,N[C@H]1CCCC[C@H]1Nc1cc2ccnc(O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1,1
CHEMBL3356517,Cc1cnc(-c2ccccc2C(C)C)nc1NC(C)(C)c1ccc(-n2ccnn2)cc1,1
CHEMBL4569935,N#CC(=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1,0
CHEMBL3763531,Cc1ccc(C2c3nnc(O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1,0
CHEMBL3408854,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)cnc1C=CC(=O)O,0
CHEMBL4162164,COc1cnc(-n2cccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL1818066,COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1,0
CHEMBL2012897,Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2,0
CHEMBL2035822,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(F)cc3)c(Cl)c2)n1,0
CHEMBL3417106,CS(=O)(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0
CHEMBL2386150,CC(C)c1ccc(-c2ccc(C#N)cn2)cc1,1
CHEMBL2181638,Cn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL3410053,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C,0
CHEMBL4471387,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1,1
CHEMBL583544,CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C=O)cc2n1,1
CHEMBL2031507,Cc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0
CHEMBL3753802,Cc1nc(-c2cc3cc(Oc4ccccc4)cc(Br)c3[nH]2)sc1C(=O)O,0
CHEMBL2431535,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1F,0
CHEMBL214957,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,0