ID,SMILES,Y
CHEMBL4446917,CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1,1
CHEMBL574881,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccncc4)cc3)sc2n1,1
CHEMBL518825,Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(F)cc5C4)nc3c2)n1,0
CHEMBL1091105,COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1,0
CHEMBL1684056,CNC(C)C1(c2ccc3ccccc3c2)CCCCC1,0
CHEMBL4533170,O=C(Oc1cccc(N2CCCCC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL3401693,COc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
CHEMBL379720,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(=O)NCCN(C)C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C,0
CHEMBL4164349,C=C(C)[C@@H]1CC[C@]2(NC(=O)OCCN3CCS(=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
CHEMBL4203795,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccc(OC)cc4C)c3c2)cc1,1
CHEMBL3265032,c1cn2cc(-c3ccc4c[nH]nc4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,0
CHEMBL245748,COc1cccc(CN(C)C(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)c1,0
CHEMBL1642916,CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1,0
CHEMBL2018915,COc1ccc2[nH]c(SCC3CCCCC3)nc2c1,1
CHEMBL4476164,O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2,1
CHEMBL475612,O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(F)cc2C1,0
CHEMBL4278635,COc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,0
CHEMBL4474978,Cn1ncc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc21,0
CHEMBL4284595,Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,0
CHEMBL3354541,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1,0
CHEMBL1923469,CC(=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2,1
CHEMBL569436,CCCC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL1630789,Cc1cc(NC(=O)N2CC[C@@H](C)[C@@H](N(C)c3ncnc4[nH]ccc34)C2)sn1,0
CHEMBL4535004,CC1(NC(=O)Nc2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL476180,CN(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCC21,0
CHEMBL4579369,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C5(O)COC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL3401700,Fc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1,0
CHEMBL1077334,O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1,0
CHEMBL4084494,CNS(=O)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL4639856,CCP(=O)(CC)c1ccc(C(F)(F)F)cc1,0
CHEMBL1684490,O=C(NOCCO)c1cc(C=NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL299031,CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,1
CHEMBL261300,CCC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL3810245,CC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1,0
CHEMBL3357888,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(Cl)(Cl)Cl,0
CHEMBL557500,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1,0
CHEMBL2407262,CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)c(F)c2)CC1,0
CHEMBL567294,O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL556482,CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1,1
CHEMBL519304,COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)c(OC)c1)CO2,1
CHEMBL1766846,O=C1CC(=O)N(CCc2cccc(F)c2)C(=O)N1CCc1cccc(F)c1,0
CHEMBL1229713,Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1,1
CHEMBL3408947,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL4522782,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C,0
CHEMBL2431048,COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,0
CHEMBL1808978,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL3353880,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)on1,0
CHEMBL1858782,ON=C(NCC1CC1)c1ccccc1-c1ccccc1,0
CHEMBL4218348,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL1917468,C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1,0
CHEMBL3421835,CC(=NCCC1CCN(c2ccncc2)CC1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL3806063,NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1,0
CHEMBL2375772,CC(C)CCc1cc(N2CCN(C)CC2)nc(N)n1,0
CHEMBL1684985,Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1,1
CHEMBL2057573,COC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCCCNC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0
CHEMBL1088375,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccn1,1
CHEMBL3786899,c1ccc2c(c1)CNC(CN1CCC3(CCc4ccccc43)CC1)C2,1
CHEMBL485215,COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,1
CHEMBL1762285,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc1,1
CHEMBL254163,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccc(F)cc3)c1=O)=N2,0
CHEMBL1684042,CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL4464319,O=C(NCCn1ccc(-c2ccc(F)c(F)c2)n1)N1CC[C@H](F)C1,1
CHEMBL1830219,COc1cc(/C(=N\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC,1
CHEMBL612007,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL4648948,CN(Cc1ccc(-c2ccccc2)cc1)C1CN(C#N)C1,1
CHEMBL2442614,CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)cn3)n2)nc1,0
CHEMBL4458978,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCCC3)cc2)CC1,1
CHEMBL1859710,ON=C(NC1CCCCC1)c1ccccc1Oc1ccccc1,0
CHEMBL4643282,Oc1c2cc(OCc3ccc(Cl)cc3)ccc2nc2cc(F)cc(F)c12,0
CHEMBL2017291,COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(O)n([C@H](C)c3ccccn3)c12,0
CHEMBL4521157,N#Cc1cccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1,0
CHEMBL1076428,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL257082,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(-c4cnoc4)ccc3N2)c1=O,1
CHEMBL1779547,Cc1c2c(n3c1CCCN1CCC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL1688558,Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12,1
CHEMBL4641224,COc1ccc2nc3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(O)c2c1Cl,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
CHEMBL2386145,CC(C)(C)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL1076294,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3F)C1=O)=N2,0
CHEMBL2315328,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12,0
CHEMBL239965,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cccc(F)c1F)O2,1
CHEMBL1783749,CCS(=O)(=O)c1ccn([C@@H](CC2CCOCC2)C(=O)Nc2ccc(C)cn2)c(=O)c1,0
CHEMBL4646216,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2ccccc2-c2c[nH]c1n2,1
CHEMBL481313,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1,1
CHEMBL4203179,CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1,0
CHEMBL403641,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CC3)c1=O)=N2,0
CHEMBL1673019,CCCCCCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,1
CHEMBL2035184,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC1,0
CHEMBL4527776,COC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1,1
CHEMBL1684209,O=C(NCCc1ccccn1)c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0
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
CHEMBL1762294,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)on1,0
CHEMBL4225434,COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2,0
CHEMBL4159744,COc1cnc(O[C@@H]2C[C@@H](C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0
CHEMBL395931,Clc1cccc(CN(CC2CC2)[C@@H]2CCNC2)c1Cl,0
CHEMBL2401892,O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cnccc1Cl,0
CHEMBL1684703,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL1684218,CN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12,1
CHEMBL2165291,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F,0
CHEMBL2349552,Cc1ccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)nc1,1
CHEMBL2333908,COc1cc(-c2cn[nH]c2)cc2c(O)nc([C@H](N)Cc3cccc(F)c3)nc12,0
CHEMBL1088374,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc2c1OCO2,1
CHEMBL2181496,COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cnc2N)cn1,0
CHEMBL366958,O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2O,1
CHEMBL4168761,COCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1,0
CHEMBL3121096,O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12,0
CHEMBL3326070,COCOc1c(OC)cc(C(=O)c2csc(-c3ccccc3)n2)cc1OC,1
CHEMBL2089305,C[C@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)CC(=O)C1,0
CHEMBL4571930,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(C3CC3)c2)[C@@H](Cc2ccccc2)C1,0
CHEMBL4527696,O=c1oc2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12,0
CHEMBL1824021,O=C(NCC1(O)CCCCCC1)c1cc(-c2cnoc2)ccc1Cl,1
CHEMBL1215524,CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1,0
CHEMBL4635609,COc1ccc(S(=O)(=O)N(C)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,1
CHEMBL3771227,COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1,1
CHEMBL2403317,COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F,0
CHEMBL1828775,CC(C)N1CCN=C1N=C(N)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL1774624,CCNC(=O)NCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C,0
CHEMBL471372,O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C(=O)O,0
CHEMBL255240,CCC(C)n1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL1935426,O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL4550135,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC5(CC4)CC5)C3)cc2c1,0
CHEMBL4475075,N#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,1
CHEMBL1209476,CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O,1
CHEMBL398722,CCCCCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0
CHEMBL565633,CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1,0
CHEMBL4641403,CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N2CCOCC2)CC1,0
CHEMBL4171984,CCCc1ccncc1C#CCN,0
CHEMBL1824022,COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1,0
CHEMBL1824026,Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN,0
CHEMBL1684048,CC(C)CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL475813,Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1,1
CHEMBL2403734,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccc(C)cn3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL4211335,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3c(c2)c(-c2ccccc2C)c[s+]3[O-])cc1,1
CHEMBL1922043,COc1cccc(CN(C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C2CC2)c1,1
CHEMBL3598108,CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CC4)CC3)CC2)cn1,1
CHEMBL215183,Cc1cscc1-c1ccccc1,0
CHEMBL1828784,CC(C)n1ccnc1N=C(NC(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL239598,CC1CC(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CC1C,1
CHEMBL1807910,CC(C)C(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1,0
CHEMBL255552,Cn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21,0
CHEMBL4456585,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,0
CHEMBL4279467,COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,0
CHEMBL1813470,CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1,1
CHEMBL3216541,CCN(CC)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12,1
CHEMBL1922035,COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1,0
CHEMBL1290150,O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,0
CHEMBL463115,O=C(Nc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1,1
CHEMBL4644268,O=P1(c2ccc(C(F)(F)F)cc2)NCCCO1,0
CHEMBL175723,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3[nH]c4ccccc4c3c2)CC1,0
CHEMBL3092995,NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1,0
CHEMBL411407,CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL3577855,CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](O)CC3)nc21,0
CHEMBL579031,CCc1nn(CCO)c(CC)c1Oc1cccc(C#N)c1,1
CHEMBL589860,CS(=O)(=O)c1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,1
CHEMBL38380,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,0
CHEMBL528966,COc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1O,0
CHEMBL482337,COc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1,1
CHEMBL3815001,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1,1
CHEMBL1256459,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1,1
CHEMBL1945845,Cc1nnc(O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL2152415,N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4224771,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12,0
CHEMBL4291021,CCOC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12,1
CHEMBL1684700,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)(C(C)C)C1,0
CHEMBL230077,CCN(C(=O)OCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1
CHEMBL2387438,COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1,0
CHEMBL2322710,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)cc1,1
CHEMBL410355,Cc1csc(-c2cccnc2)n1,0
CHEMBL97137,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0
CHEMBL2047454,Cc1cc(Cl)cc2cc(C(=O)N3CC(N4CCCC4)C3)[nH]c12,0
CHEMBL4294371,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CC4)c3)cc12,0
CHEMBL4171558,NCC#Cc1cccnc1,0
CHEMBL4225296,COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1,0
CHEMBL3421842,Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1,0
CHEMBL1171312,CC(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4169324,NCc1ccc(-c2cnccc2-c2ccoc2)o1,0
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
CHEMBL4215300,CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1,0
CHEMBL2333896,COc1cc(-c2cn[nH]c2)cc2c(O)nc(C(N)c3cccc(Cl)c3)nc12,0
CHEMBL473119,Cc1[nH]nc2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,0
CHEMBL262065,CC(C)CCn1nc(CC2=CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL3220756,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](C(C)=CC=CC(=O)Nc2ccccn2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL4633637,CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1,0
CHEMBL582802,C#CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL552394,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1Cl,0
CHEMBL2036653,COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1,0
CHEMBL4635640,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@H](F)C1,0
CHEMBL213403,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC)ccc1O,1
CHEMBL561312,COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL575495,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccco4)cc3)sc2n1,0
CHEMBL2035822,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(F)cc3)c(Cl)c2)n1,0
CHEMBL527873,CC(C)[C@@]1(C)C(O)=C(C2=CS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1CCC(C)(C)C,0
CHEMBL1683901,CNCC1(c2ccc3ccccc3c2)CCCCC1,0
CHEMBL2181634,Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL4635287,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@H](O)C1,0
CHEMBL1831092,COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1,0
CHEMBL257470,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O,1
CHEMBL1096155,COc1cc(N2CCN(C3CCN(c4cccc5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4646318,O=C(NC(=O)Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1,0
CHEMBL1097484,COc1cc(N2CCN(C3CCN(c4ccc(F)c5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4551718,Cc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc12,1
CHEMBL3422023,CCN(CC)CCC/N=C(/N=c1\ccn(CCCN(CC)CC)c2cc(Cl)ccc12)c1cccnc1,0
CHEMBL809,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,0
CHEMBL3235776,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccc(Cl)cc21,0
CHEMBL1650405,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O,0
CHEMBL2036635,C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,0
CHEMBL457176,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)N2,0
CHEMBL2392497,F[C@@H]1CNCC[C@H]1n1nnc2cnc3[nH]ccc3c21,0
CHEMBL4227403,CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,0
CHEMBL245354,NC1CN(c2ccccn2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4549229,CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1N,0
CHEMBL4217960,CC(=O)O[C@H]1/C2=C/[C@@H](C)C(=O)C[C@H]3[C@@H](/C=C(\C)C(=O)[C@H]2C[C@H]1C)C3(C)C,0
CHEMBL486354,OCCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL1076286,Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)ccc1F,0
CHEMBL575091,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2n1,1
CHEMBL3355190,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1F,1
CHEMBL477260,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(CC3CC3)C1=O)=N2,0
CHEMBL3422092,O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL2325498,Cc1cc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)cc(=O)n2cc1C,1
CHEMBL1922137,COc1cccc(CNC(=O)c2cn(CCN3CCCC3)c3nc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL577718,CCc1nn(CCN)c(CC)c1Oc1cc(C)cc(C#N)c1,0
CHEMBL3287200,CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(N5CCC(O)C5=O)c(C)n4)cc3Cl)CC2)nc1,0
CHEMBL2207578,N#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1,1
CHEMBL1079921,CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2,0
CHEMBL4218765,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1,1
CHEMBL4175440,Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12,1
CHEMBL4228555,CCOc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,0
CHEMBL3407774,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O,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
CHEMBL52440,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0
CHEMBL4592983,Nc1ncccc1-c1cc(Cc2ccc(OCc3cccc(F)c3)nc2)no1,0
CHEMBL3809117,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N(C)C,0
CHEMBL429459,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL2403895,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3)c(C)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,1
CHEMBL557551,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1780105,COC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL2392484,CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4127383,COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccccc2)c1,1
CHEMBL3354942,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1,0
CHEMBL3651966,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,0
CHEMBL4648889,O=C(N[C@H]1CC[C@H](O)CC1)OCCCCc1ccccc1,0
CHEMBL3337540,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(F)c3)CC2)cc1F,1
CHEMBL4167323,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1,0
CHEMBL2031483,Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1,0
CHEMBL1836039,Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCC3)C2)cc1,0
CHEMBL1669605,NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)NCCO)c5)CC4)ncc3Cl)cc1-2,0
CHEMBL4208405,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12,1
CHEMBL4439301,Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1,1
CHEMBL3220753,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)NC2CCCCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL4646408,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CCCC[C@H]1O,0
CHEMBL4225899,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2occc12,0
CHEMBL3892956,Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1,1
CHEMBL1778611,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(-c5cncnc5)cc4)CCNC3)cc21,0
CHEMBL1808640,COc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1,1
CHEMBL256949,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)CCN)ccc3N2)c1=O,0
CHEMBL562773,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL4208672,[2H]C([2H])(c1cc(Cl)ccc1N)N1CCN(C(=O)CNC(=O)C2CC23CCC(F)(F)CC3)CC1,1
CHEMBL3357887,CCCCCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL1170805,CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4472767,Fc1cccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1,0
CHEMBL2023898,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2)c[nH]1)C(C)C,0
CHEMBL4551786,CCOC(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1,0
CHEMBL1087920,Nc1nccc(-c2ccc3[nH]c(C4COc5c(cccc5C(=O)NC5CC5)C4)nc3c2)n1,0
CHEMBL2386139,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C2(C(F)(F)F)CC2)cc1,0
CHEMBL4125854,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2ccccc2Cl)cc1Cl,1
CHEMBL4538516,N#CCC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1,0
CHEMBL2206932,CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N=C(N)N)C1,0
CHEMBL2323039,COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1,1
CHEMBL4635199,CCOP(=O)(OCC)c1ccncc1,0
CHEMBL1808636,Cc1cccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1,1
CHEMBL1778741,Cn1c(-c2cccc3cccnc23)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL2057550,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL3582240,CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O,0
CHEMBL1684075,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(OC[C@H](O)CO)cnc21,0
CHEMBL272745,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O,1
CHEMBL3357904,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCCC1,0
CHEMBL1076425,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]([C@H]4CC[C@@H]3O4)N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL4585089,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(Cl)c1,0
CHEMBL2179514,Cc1noc(-c2ccc3c(c2)c2c(n3CCCc3nc4cc(F)ccc4[nH]3)CCCC2)n1,1
CHEMBL2207170,N#CC1(n2cc([C@@H](NC(=O)c3cc4ccccc4o3)C3CCCCC3)nn2)CC1,1
CHEMBL4279733,O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1,1
CHEMBL2403908,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3cc(OC)ccc3OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3326072,COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OCCN,0
CHEMBL589412,CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1,0
CHEMBL4635750,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@@H](N)CC1,0
CHEMBL4461662,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2ccnc(O)c12,1
CHEMBL3421845,Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1,0
CHEMBL4204052,Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1,1
CHEMBL422093,Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1,0
CHEMBL602693,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN(C)C)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL3137319,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1,0
CHEMBL4574073,Cc1ccc2c(C(CC(F)(F)F)c3ccccc3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL4447631,Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1,0
CHEMBL3598114,CC(F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1,0
CHEMBL4464812,CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,0
CHEMBL1076342,COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1,0
CHEMBL4647136,CCP(=O)(OC)c1ccc2oc(-c3cnc4ccccc4c3)nc2c1,0
CHEMBL4534277,CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1,0
CHEMBL1835213,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(C)C4)n3)cc2)C1=O,1
CHEMBL4518815,Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1,0
CHEMBL2385150,CCN1C(=O)C(c2ccc(O)c(-c3cnn(C)c3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,0
CHEMBL3759369,C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc12)c1ccccc1,0
CHEMBL497362,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCN21,0
CHEMBL4441036,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1,0
CHEMBL1835706,Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O,0
CHEMBL4544109,Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1,0
CHEMBL1087669,CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1,0
CHEMBL1778754,COc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(C=CC(=O)O)cc4)cc3n2C)n1,0
CHEMBL4648138,C[C@H](NS(=O)(=O)c1ccc(-c2sc(NC(=O)CC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL2031502,Cc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1,0
CHEMBL4217127,Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3Cc3ccccc3)c(=O)n2c1,1
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
CHEMBL4212571,[2H]C([2H])(c1cc(Cl)ccc1N)N1CCN(C(=O)CNC(=O)CC2CCC(F)(F)CC2)CC1,0
CHEMBL3120777,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)c5ccc(C)s5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL3765455,CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1,0
CHEMBL368052,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(OC)ccc54)CC3)ccc21,0
CHEMBL631,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,1
CHEMBL2346882,O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)C2CCCC2)CC1=O,1
CHEMBL3828412,CC(O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0
CHEMBL1684709,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL606033,CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1,1
CHEMBL2177831,Nc1ncccc1-c1nc2cc(-c3cccnc3)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1,0
CHEMBL4441030,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(Br)c1,0
CHEMBL498376,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCN21,0
CHEMBL3754781,O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2nc(O)cc(O)c2c1,0
CHEMBL566504,CC(C)CC[C@@]1(C)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL4283209,O=C(NCc1ccccc1)c1ccc(N2CCC(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nn1,1
CHEMBL4175111,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1,0
CHEMBL4637990,COc1cc2nc3cc(Nc4ccc(CN5CCOCC5)cc4)ccc3c(O)c2cc1Cl,1
CHEMBL4633369,CN1CCP(=O)(c2ccc(C(F)(F)F)cc2)CC1,0
CHEMBL1464,CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O,0
CHEMBL239320,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)O2,0
CHEMBL454624,Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)oc3c2)n1,0
CHEMBL4202712,Oc1c(CN2CCCC2)cc(Cn2ccc3ccc(Cl)cc32)c2cccnc12,0
CHEMBL3651946,C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O,0
CHEMBL4453295,CC1(NC(=O)Nc2ccc(F)cc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL1774584,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL214262,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC(F)(F)F)ccc1O,1
CHEMBL1858816,CCCCCC(C)NCc1coc(-c2ccc(OCCCC)cc2)n1,0
CHEMBL2152408,CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1,0
CHEMBL240391,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL4280070,O=C(CN1CCCCC1)Nc1ccc2oc(-c3ccco3)nc2c1,1
CHEMBL4647043,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2cc(Cl)cc(F)c12,0
CHEMBL387191,CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1,1
CHEMBL270370,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OC(C)C(=O)O)ccc3N2)c1=O,0
CHEMBL561479,O=C(NCCCC(c1ccccc1)c1ccccc1)c1cccnc1,1
CHEMBL3815018,O=C(O)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O,0
CHEMBL4586236,[2H]C([2H])([2H])c1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2C([2H])([2H])C[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0
CHEMBL1256612,COc1nncc(-c2cnnc(OC)n2)n1,0
CHEMBL398997,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@@H](C)O2,1
CHEMBL4170114,COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,0
CHEMBL129198,CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,0
CHEMBL603636,CC(C)c1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL2179508,Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3cc(F)cc(F)c3)CCCC2)n1,0
CHEMBL562615,CC1=C2C[C@H]3[C@@H](CC[C@@H]4CN(C)C(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL604085,COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC,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
CHEMBL3421916,CC(C)C(=NCCCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12,1
CHEMBL3120770,CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1,1
CHEMBL180471,O=C(CN1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc2[nH]c3ccccc3c2c1,0
CHEMBL1813315,CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL4464711,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)cc4NC[C@@H]23)CC1,0
CHEMBL4550424,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Br)ccc2[nH]1,0
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
CHEMBL4169149,O=C(c1ccc2c(c1)OCO2)c1c[nH]c(-c2c[nH]c3ccccc23)n1,0
CHEMBL1288084,COc1cccc2c(C(=O)N3CCN4CCC[C@H]4C3)cn(CC3CCCCC3)c12,1
CHEMBL4168149,COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0
CHEMBL3357900,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)NC,0
CHEMBL4559333,O=C(CCCOc1ccccc1)Nc1ncc(Cl)s1,1
CHEMBL2178422,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(O)nc4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,0
CHEMBL2147100,O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1,0
CHEMBL4648270,CP(=O)(O)c1ccc(C(F)(F)F)cc1,0
CHEMBL571039,COc1ccc(CCN2C(=O)N(NS(=O)(=O)CF)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL509011,c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3o1)CO2,0
CHEMBL589766,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21,0
CHEMBL409248,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CC3)c1=O)=N2,0
CHEMBL4634005,CNC(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0
CHEMBL455446,Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)nc3c2)n1,1
CHEMBL3580757,COC(=O)Nc1ccc(-c2[nH]c([C@H](CC(=O)N3CCN(C)CC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,1
CHEMBL4550408,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3cc(Cl)ccc3C(F)(F)F)OC1=O)c1nc(Cl)c-2[nH]1,1
CHEMBL4449948,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(C(F)(F)F)c1,0
CHEMBL1083708,FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL4641129,COc1cc(F)c2c(O)c3ccc(Oc4ccc(Cl)cc4)cc3nc2c1,0
CHEMBL1650438,N[C@@H]1CCCN(c2cc(=O)[nH]c(=O)n2Cc2ccccc2Br)C1,0
CHEMBL3120673,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)c5nc(C)cs5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL178708,O=Cc1ccc(-c2cccnc2)o1,0
CHEMBL3408619,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4648060,CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1,0
CHEMBL4227762,COc1cc2ccc(Br)cc2cc1[C@@H](c1cnc(OC)c(OC)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12,0
CHEMBL1946005,CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1,1
CHEMBL4560889,N#Cc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)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
CHEMBL4453654,Cc1ccc2[nH]c(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3C)nc2c1,0
CHEMBL2035820,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3F)c(Cl)c2)n1,0
CHEMBL4467524,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCS(=O)(=O)CC4)nc3)c(F)c2)C(=O)O1,0
CHEMBL4435763,O=C(Oc1cccc(N2CCOCC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL258139,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OC(C)(C)C(N)=O)ccc3N2)c1=O,1
CHEMBL3357897,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OCc1ccccc1,0
CHEMBL572590,CCN(CC)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1,1
CHEMBL3417505,C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C,0
CHEMBL4643150,COc1cc2nc3cc(-c4ccc(CN5CCOCC5)cc4)ccc3c(O)c2cc1Cl,1
CHEMBL4228012,COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(OC)c1F)[C@@](O)(CCN(C)C)c1cccc2c1CCC2,0
CHEMBL3421828,CC(=NCCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL1509101,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C,1
CHEMBL391529,CC(C)S(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,1
CHEMBL255863,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,1
CHEMBL1770953,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c4ccc(F)cc4)C[C@@](O)([C@@H](CC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL4436307,CCCN(CCC)CCOc1ccc2c(O)c3c(F)cc(F)cc3nc2c1,1
CHEMBL1630795,CC1CCN(C(=O)C2CCC(=O)C2)CC1N(C)c1ncnc2[nH]ccc12,1
CHEMBL377085,Cc1cc(C)c2c(N)c(C(N)=O)sc2n1,0
CHEMBL3125046,C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)c(C=C)c1,0
CHEMBL2152395,O=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1800632,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2)n2c1nc1ccccc12,1
CHEMBL4581035,CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1,1
CHEMBL410688,CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1
CHEMBL591358,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21,0
CHEMBL1835215,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)C4)n3)cc2)C1=O,1
CHEMBL442078,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12,0
CHEMBL602494,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4476061,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1,0
CHEMBL1276169,CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,1
CHEMBL471058,CCc1nccn1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1,1
CHEMBL3422288,CCN(CC)CCCN(CCCN(CC)CC)/C(=N\c1c2ccc(Cl)cc2nc2ccc(OC)nc12)C(C)C,0
CHEMBL3408618,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4641131,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC(O)C1,0
CHEMBL201607,CC(C(=O)O)c1cccc(/C(=N\O)c2ccccc2)c1,0
CHEMBL4458427,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OCC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL2312297,O=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(Cl)c2)nc1NC1CCCC1,1
CHEMBL1082819,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1ccc(Cl)cc1,0
CHEMBL1096477,COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL2325429,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,0
CHEMBL1223237,c1ccc(Cn2nnnc2C(c2ccc3c(c2)CCO3)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL494948,C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F,1
CHEMBL3800464,O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccc([N+](=O)[O-])c1,1
CHEMBL366786,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(F)cccc54)CC3)ccc21,0
CHEMBL2152404,CN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL490868,O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F,0
CHEMBL2181486,COc1ccc(-c2cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cnc2N)cn1,0
CHEMBL1808987,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL518940,CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL3621955,Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1,0
CHEMBL3781262,CCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1,0
CHEMBL2322474,O=S(=O)(Nc1cccc(CO)c1O)c1ccc(-c2ccc(Br)cc2)cc1,1
CHEMBL1084104,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1cccnc1,0
CHEMBL1222808,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1,1
CHEMBL522906,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O,0
CHEMBL4548962,[2H]C(Oc1cc(OC([2H])([2H])[2H])cc2oc(-c3cn4nc(OC([2H])([2H])[2H])sc4n3)cc12)c1nc(N2CCOCC2)sc1C,1
CHEMBL243027,CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,1
CHEMBL2057863,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1
CHEMBL446645,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(C(F)(F)F)cc3)C1=O)=N2,0
CHEMBL257356,CC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL2376391,CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCCC6C(N)=O)c5c4c3)ccc2C1,0
CHEMBL4217844,N=c1c(C(=O)NCC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL4203837,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccc(OC)cc4C)c3c2)cc1,0
CHEMBL4643651,CN1CCCOP1(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL4441620,CCc1c(S(=O)(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12,1
CHEMBL2312654,Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1,1
CHEMBL364400,CN1CCN(C(=O)c2cc3cc(Cl)sc3[nH]2)CC1,0
CHEMBL1808990,O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1,0
CHEMBL589136,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1,0
CHEMBL3410025,Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C,0
CHEMBL3403289,Clc1ccc2c(NCCNCc3ccc(-c4ccccc4)s3)ccnc2c1,1
CHEMBL4533342,CS(=O)(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(Br)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
CHEMBL4634869,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccccc2-c2c[nH]c1n2,1
CHEMBL3808895,COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1,1
CHEMBL247775,Cc1cccc(COC(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)n1,0
CHEMBL1083086,O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO,0
CHEMBL2349537,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)c(F)c3)c2C)n1,0
CHEMBL2165189,C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)nc(O)n2)CCO1,0
CHEMBL4577077,COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F,0
CHEMBL3220750,C=CCNC(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1,1
CHEMBL2403735,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cnn(C)c3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL4517991,CCCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21,0
CHEMBL604087,COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC,0
CHEMBL563255,O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12,0
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
CHEMBL4208164,CC1C(=O)N(C)c2ccc(C(=O)N3CCc4cc(F)ccc43)cc2N1C1CC1,1
CHEMBL4632369,O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2,0
CHEMBL4168167,COc1cnc(-c2cccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL1083439,O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO,0
CHEMBL1223447,FC(F)(F)Oc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL4173640,O=C(c1ccc2c(c1)OCCO2)c1c[nH]c(-c2c[nH]c3ccccc23)n1,0
CHEMBL2181504,COc1ccc(-c2cc(-c3ccc(-n4cncn4)cc3)cnc2N)cn1,0
CHEMBL4645389,CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1,1
CHEMBL1098692,Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(C(=O)NCCc6cccnc6)cc5C4)nc3c2)n1,1
CHEMBL2431657,CN1CCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1,0
CHEMBL2179106,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2=O)n1,1
CHEMBL2203330,N#CC1(n2cc([C@@H](NC(=O)C3CCCC3)C3CCCCC3)nn2)CC1,1
CHEMBL1076421,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(F)c3)C1=O)=N2,0
CHEMBL4569252,CCCCCCN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL2397492,NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1,0
CHEMBL4206351,N=c1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL2333909,COc1ccc(C[C@H](N)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,1
CHEMBL3220757,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL566038,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(CCN2CCCC2)nc1,0
CHEMBL3354946,O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL2346714,Cc1c(C(=O)Nc2cc(Cl)ccn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL3355647,COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3617344,CN(C)CCCNc1nc(N)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12,0
CHEMBL179073,Cc1ccc2c(c1)N(C1CCN(CC(=O)Nc3nccs3)CC1)C(=O)OC2,0
CHEMBL3915620,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1,1
CHEMBL522527,CC(C)(C)[C@@H](CO)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1
CHEMBL1079474,N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12,0
CHEMBL565628,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1,0
CHEMBL4466958,Cc1c(S(=O)(=O)NCCc2ccccc2)[nH]c2ccccc12,1
CHEMBL3746909,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1,1
CHEMBL270908,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C(=O)N2,0
CHEMBL1935100,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1,0
CHEMBL2346721,Cc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL246574,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1Cl,0
CHEMBL3577871,CCNC(=O)N[C@H]1CC[C@@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,1
CHEMBL2398473,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)ccc12,0
CHEMBL1642917,CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1,0
CHEMBL503146,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL4645471,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@H](F)C1,0
CHEMBL3410055,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C,1
CHEMBL4647996,CCC(O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1,1
CHEMBL4217484,CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,0
CHEMBL391035,CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1,1
CHEMBL1641790,CN(C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1,0
CHEMBL4571341,C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccnc5)cc4)CC3)cc2)O1,0
CHEMBL549954,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1,0
CHEMBL2408342,Cc1ccoc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1,1
CHEMBL1858441,CCCCOc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1,1
CHEMBL566658,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1,0
CHEMBL4643546,COc1cc(F)cc2nc3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3c(O)c12,0
CHEMBL4162971,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)c(F)c1,0
CHEMBL3357435,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCN(C)CC1,0
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
CHEMBL62136,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0
CHEMBL4637252,COC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)OC)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL4648260,CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N(C)C)CC1,0
CHEMBL1630790,C[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1
CHEMBL2179486,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1,1
CHEMBL1650408,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(I)c1=O,0
CHEMBL4638186,COc1cc2nc3cc(Nc4cccc(OC(F)(F)F)c4)ccc3c(O)c2cc1F,0
CHEMBL252422,Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1,0
CHEMBL4210359,CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1,0
CHEMBL3358094,COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF,1
CHEMBL3758195,CC(CNc1ccnc2cc(Cl)ccc12)NCC12CC3CC(CC(C3)C1)C2,1
CHEMBL1088949,Cc1[nH]c2ccccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL563343,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCc3ccccc3)ccc12)C(=O)O,0
CHEMBL245678,CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL3421825,CCN(CC)CCCN=C(C)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL1779369,O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,0
CHEMBL2064159,Cc1cc(F)ccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1,0
CHEMBL4284404,Cc1ccccc1S(=O)(=O)N1CC=C(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1,1
CHEMBL1813487,CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1,0
CHEMBL604761,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4554348,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCc5ccccc5C4)C3)cc2c1,0
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
CHEMBL1642912,NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL258342,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C=CC(N)=O)ccc3N2)c1=O,0
CHEMBL922,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,0
CHEMBL2207857,Cc1ccc(-c2c(C)nn3c(NC4CCN(C(C)C)CC4)cc(C)nc23)cc1,0
CHEMBL452734,c1ccc2c(c1)CC(c1nc3cc(-c4ccncc4)ccc3[nH]1)CO2,1
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,1
CHEMBL4476835,Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1,0
CHEMBL1928259,CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC(C)C)nc(O)c2nn1CCOC,1
CHEMBL3819185,CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O,1
CHEMBL571898,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1,1
CHEMBL396300,NC1CN(c2ccccc2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL540715,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)NC1CC1,0
CHEMBL1083748,COc1cccc(C2CNCC2C(=O)Nc2cc3ccnc(O)c3cc2Cl)c1,1
CHEMBL1859620,ON=C(NC1CCCCC1)c1ccccc1,0
CHEMBL4572778,CC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
CHEMBL482309,Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,0
CHEMBL2147088,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)nc3)C2)o1,0
CHEMBL2334288,COc1ccc(C(N)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,0
CHEMBL1255776,COc1cc2nc(C)cc(O)c2cc1Cl,0
CHEMBL4637661,Nc1ncnc2c1c(Oc1cc(O)ccn1)nn2[C@H]1C[C@H](F)C1,0
CHEMBL1092402,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21,0
CHEMBL1828779,CC(C)N1CCN=C1N=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,0
CHEMBL4299173,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@H](C)c2nc(-c3ccccc3)c[nH]2)cc1C(=O)O,0
CHEMBL2207573,CC(C)[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1,0
CHEMBL1762302,Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCN(C(=O)C2CCOCC2)CC1,0
CHEMBL4438562,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1,1
CHEMBL4439266,CC(C)c1cnc(NC(=O)CCCOc2ccccc2)s1,1
CHEMBL1859822,CCCCc1ccc(-c2nc(CNC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)co2)cc1,0
CHEMBL1773820,CCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1,0
CHEMBL4227624,COC(=O)Nc1ccc(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1,1
CHEMBL1632241,Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-],0
CHEMBL4474367,CCOC(=O)[C@H](CC(C)C)NP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1,1
CHEMBL4437236,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1,0
CHEMBL3353338,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c[nH]nc2c1,0
CHEMBL549992,N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F,1
CHEMBL3353970,COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C,0
CHEMBL2159084,CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2,0
CHEMBL4592798,N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccccc1,0
CHEMBL4464835,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccccc2)cc(Cl)c1F,1
CHEMBL3355156,Cc1ccc(NC(=O)c2ccc(F)c(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1,0
CHEMBL1175,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,0
CHEMBL4172104,CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(F)(F)F,0
CHEMBL589375,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1,0
CHEMBL4208320,CCN(C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccc(C)cc1,1
CHEMBL1813471,Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl,0
CHEMBL1669600,CNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL3408942,CN(C)Cc1ccc(C=Cc2[nH]nc3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1,0
CHEMBL2312643,COc1ccccc1CNc1ncc(C(=O)NCCc2nn[nH]n2)c(NC2CCCC2)n1,0
CHEMBL1780115,Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1,1
CHEMBL1215091,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1NCCc2ccccc21,1
CHEMBL1684050,CC(N)C1(c2ccc3ccccc3c2)CCCCC1,0
CHEMBL4636247,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1,1
CHEMBL2402793,Clc1ccc2c(NCCNCc3ccc(Br)cc3)ccnc2c1,0
CHEMBL2323019,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@@](O)(C(N)=O)C(F)(F)F)s1,1
CHEMBL563199,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(N(C)C)CC2)cc1Cl,0
CHEMBL4470437,O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2,1
CHEMBL399631,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,1
CHEMBL4449163,Cc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1,1
CHEMBL1215594,CCN1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C,1
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
CHEMBL4460266,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)CC1=O)c1nc-2c[nH]1,1
CHEMBL464238,O=C(NOCCO)c1cc(COCCO)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL4216673,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(OC(F)F)c1,0
CHEMBL1083427,Fc1cccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)c1,0
CHEMBL1081017,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cccs3)C1=O)=N2,0
CHEMBL2086787,[2H][C@H](CC(C)C)[C@@H]([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,1
CHEMBL296580,c1ccc(CSc2nc3ccccc3[nH]2)nc1,0
CHEMBL4634322,N#Cc1ccnc(Oc2nn(C3CCC3)c3ncnc(N)c23)c1,0
CHEMBL3421928,CN(C)CCC/N=C(\c1ccccc1)N(CCCN(C)C)c1ccnc2cc(Cl)ccc12,0
CHEMBL3220746,CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCCC(N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C,1
CHEMBL4583185,[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL1822525,COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,0
CHEMBL2332074,COc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1
CHEMBL270052,Cn1c(C#N)ccc1-c1ccc2c(c1)CC(=O)N2,0
CHEMBL4290597,COc1cc2c(=O)n([C@@H]3CCCN(C(=O)CC#N)C3)c3c4cc[nH]c4ncc3c2cc1OC,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]12,0
CHEMBL3298218,Cc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccccc2)cc1,0
CHEMBL4211678,CN1CCN(c2nc(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1,1
CHEMBL1269597,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,0
CHEMBL1828786,CCC(CC)C(=O)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)(C)C,1
CHEMBL3763358,COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC,0
CHEMBL3354547,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCOCC2)no1,0
CHEMBL477068,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCCC3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL2012891,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2,1
CHEMBL1835131,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL4074197,CN(C)C(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL1098483,COc1cc(N2CCN(C3CCN(c4cccc5cc(F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL255346,CN1CCc2nc(C(=O)NC3CN(C(=O)CO)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL1204008,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCNCC4)cc3)sc2n1,1
CHEMBL571953,COCCOc1ccc(C2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1,1
CHEMBL1650403,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O,0
CHEMBL4634618,COP(=O)(O)c1ccc(C(F)(F)F)cc1,0
CHEMBL2402789,COc1ccc(CNCCNc2ccnc3cc(Cl)ccc23)cc1,1
CHEMBL566425,CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1,0
CHEMBL563244,N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1,0
CHEMBL4171233,COc1cc2c(NC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,0
CHEMBL368883,Cc1nccn1-c1cccnc1,0
CHEMBL360998,CN(C)Cc1ccc(-c2cccnc2)o1,0
CHEMBL1835133,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1,1
CHEMBL2346713,Cc1nc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccc1F,0
CHEMBL1085083,O=C(Nc1cc2ccnc(O)c2cc1Cl)[C@@H]1CCNC1,0
CHEMBL246161,O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1,0
CHEMBL3125171,C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)c(C=C)c1,1
CHEMBL4447164,C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)O1,0
CHEMBL606245,Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC[C@@H](N)C2)ccc2[nH]ccc12,0
CHEMBL3120769,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)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL4472398,O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12,0
CHEMBL2376390,CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCC(F)(F)C6)c5c4c3)ccc2C1,1
CHEMBL1835999,CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1,0
CHEMBL393426,CCCC(=O)N=C(NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1)NC(C)C,1
CHEMBL3545215,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,0
CHEMBL604945,CN1CCC(N(C)C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1,0
CHEMBL1215851,O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c(C(F)(F)F)cccc12,0
CHEMBL3113355,C/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2ccccn12,1
CHEMBL3780314,CCNC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1,1
CHEMBL608844,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,0
CHEMBL4173034,COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL4435084,Oc1c2ccc(OCCCl)cc2nc2ccc(Cl)c(Cl)c12,0
CHEMBL3289428,COCCN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,1
CHEMBL1605605,C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1,0
CHEMBL253216,Cc1ccc(-c2nn(CCC(C)(C)C)c(=O)c(C3=NS(=O)(=O)c4cc(OCC(N)=O)ccc4N3)c2O)s1,0
CHEMBL1684201,COc1ccc2c(c1)C[C@H](c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0
CHEMBL1928256,CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)cnc3OCCOC)nc(O)c2nn1CC(C)C,1
CHEMBL4458012,Cc1cnc(NC(=O)NCCOc2ccc(Cl)c(C)c2)s1,1
CHEMBL480558,CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,1
CHEMBL379297,c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2,1
CHEMBL2408321,Cc1ccoc1C(=O)Nc1ccc(F)c(-c2nc3ncccc3o2)c1,1
CHEMBL2207546,N#CC1(n2cc([C@@H](NC(=O)c3ccon3)C3CCCCC3)nn2)CC1,0
CHEMBL4447583,Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1,0
CHEMBL3326471,COc1cc(-c2nccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC,0
CHEMBL4561073,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=C2NC(=O)c3ccccc32)cc1,0
CHEMBL3355217,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)c(OCC5CC5)c4)CCC3)cc21,0
CHEMBL2152397,O=S(=O)(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL22150,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
CHEMBL2018918,COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1,1
CHEMBL539222,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL565829,CCc1n[nH]c(CC)c1Oc1cc(C#N)cc(C#N)c1,0
CHEMBL4285143,O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1,0
CHEMBL382227,O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,1
CHEMBL233816,COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1,1
CHEMBL4071545,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL2312644,COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1,0
CHEMBL1630783,C[C@@H]1CC[C@H]([C@@H](C)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1
CHEMBL76,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL27759,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0
CHEMBL1098403,CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL585487,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccnc12,0
CHEMBL3353357,Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL257207,CN1CCc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL2012904,O=C(NOC[C@@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0
CHEMBL4169215,COc1cnc(-c2cc[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL4641445,O=C(NCCCCc1ccccc1)NC1CCC(O)CC1,0
CHEMBL2152418,CC(C)C(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1642914,CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1,0
CHEMBL1083425,Fc1ccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)cc1,0
CHEMBL3410048,COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1,0
CHEMBL4164432,COc1cnc(-c2cncc(O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL1862016,ON=C(Nc1ccccc1)c1ccccc1-c1ccccc1,0
CHEMBL1951329,COC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1,1
CHEMBL3133260,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC[C@H](O)CC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1
CHEMBL3353883,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C#N)cc2)on1,0
CHEMBL2332063,COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1,1
CHEMBL578791,CCc1nn(CCO)c(CC)c1Cc1cc(Cl)cc(Cl)c1,1
CHEMBL3827067,Cc1ccc(C)c(NC(=O)NC(=O)CSc2nc3ccccc3nc2C)c1,0
CHEMBL454138,CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4533211,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4OC)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL4445085,O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccc(F)cc4)cnc3[nH]2)c1)N1CCCC1,1
CHEMBL166269,c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1,1
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)ccc12,0
CHEMBL1684228,COc1cc(-c2cn[nH]c2)cc2c(O)nc(C3COc4ccccc4O3)nc12,1
CHEMBL3752735,COC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c1,0
CHEMBL3760108,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21,0
CHEMBL4440543,CC1(NC(=O)Nc2ccc(OC(F)F)nc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL3401697,Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1,0
CHEMBL2386595,[2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,1
CHEMBL4567690,O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,1
CHEMBL4637894,O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ncn2c1CCCC2,0
CHEMBL4526458,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)CCc4ccc(O)c(O)c4)CC3)cc2)O1,1
CHEMBL1673020,CC(C)N1C(=O)C(=O)N=C1N=C(Nc1ccc(Cl)c(Cl)c1)NC1C2CC3CC(C2)CC1C3,1
CHEMBL4205664,CCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL1823882,CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1,0
CHEMBL425483,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(F)cc2c1=O,0
CHEMBL2207854,Cc1ccc(-c2c(C)nn3c(NCCCN(C)C)cc(C)nc23)cc1,0
CHEMBL4470840,Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C5(O)COC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL3125628,CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O,1
CHEMBL3354554,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1,0
CHEMBL3421924,CN(C)CCCN=C(Nc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1,0
CHEMBL1209626,CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O,1
CHEMBL402413,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C4CCCC4=O)ccc3N2)c1=O,0
CHEMBL565317,CCc1nn(CCO)c(CC)c1Oc1cc(Cl)cc(Cl)c1,0
CHEMBL4649463,CCCCC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C(C)C,1
CHEMBL1669599,NC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,0
CHEMBL2152416,c1cc2c(ncc3ncn([C@H]4CC[C@H](N5CCOCC5)CC4)c32)[nH]1,0
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]1,0
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
CHEMBL446708,CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21,1
CHEMBL2387141,CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3cc(C)nc3C)cc1)CNC2=O,1
CHEMBL4585824,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1c(F)cc(C)cc1F)c1cc-2ccn1,1
CHEMBL404720,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(S(=O)(=O)N(C)C)ccc3N2)c1=O,1
CHEMBL3297981,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccccc2)cc1,1
CHEMBL4563408,O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
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
CHEMBL4451623,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1,0
CHEMBL3357427,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OC,0
CHEMBL1084908,N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N,0
CHEMBL1085141,NC(C(=O)Nc1cc2ccnc(O)c2cc1Cl)c1ccccc1,0
CHEMBL1683904,CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1,0
CHEMBL3699163,COC(=O)Nc1ccc2c(c1)NCCCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL176282,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccc(C)cc54)CC3)ccc21,0
CHEMBL1083706,c1ccc(C(Cc2ccccc2OCC2CC2)N2CCNCC2)cc1,0
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
CHEMBL1081530,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3CCCC3)C1=O)=N2,1
CHEMBL4469855,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(CC(F)(F)F)CC4)C3)cc2c1,1
CHEMBL258328,CCOC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL4218132,COc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cnc1OC,1
CHEMBL2431641,O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)Nc1ccncc1)C1CCCCC1,0
CHEMBL555196,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,0
CHEMBL1222435,c1ccc(Cn2nnnc2C(c2ccc(-n3cccc3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
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
CHEMBL400225,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)c(F)c1)O2,1
CHEMBL1076302,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)=N2,0
CHEMBL4519558,CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1,0
CHEMBL1682441,C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O,0
CHEMBL3216984,CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21,0
CHEMBL3113359,COc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL1813489,Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl,0
CHEMBL1092073,CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1,0
CHEMBL4293348,O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1,0
CHEMBL4524451,COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C,0
CHEMBL1808642,O=C(/C=C/c1ccc2c(c1)CN(Cc1ccccc1)C2)NO,0
CHEMBL2013050,O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL561898,CO[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,0
CHEMBL389074,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Cl)cc2c1=O,0
CHEMBL4471665,COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc(N)cc3)CC2=O)cc1,1
CHEMBL4550607,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL1808979,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL2408316,Cc1ccc(NC(=O)c2occc2C)cc1-c1nc2ncccc2o1,1
CHEMBL2392489,CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1684489,CC(=O)NCCON=Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F,0
CHEMBL1915048,CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1,0
CHEMBL1684043,CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL559583,CC(C)OC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1085567,COc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1,0
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
CHEMBL475613,O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccc(Cl)cc2C1,0
CHEMBL4161506,O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL2442249,CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1,0
CHEMBL398805,O=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1C1CC1,1
CHEMBL1684197,Oc1nc(C2COc3ccccc3C2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL495536,O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL4588376,CCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1,1
CHEMBL38434,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,0
CHEMBL1235761,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,0
CHEMBL3133262,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC=CCC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1
CHEMBL2181502,COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cnc2N)cn1,0
CHEMBL4648510,O=C(CCCOCc1ccccc1)N[C@H]1CC[C@H](O)CC1,0
CHEMBL3315061,CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21,0
CHEMBL4576212,Nc1ncccc1-c1cc(Cc2ccc(Cc3ccco3)cc2)no1,1
CHEMBL230383,C[C@H](Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NC[C@H](O)c1ccc(O)c(CO)c1,1
CHEMBL260259,COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,0
CHEMBL3125628,CC(C)(C)NC(=O)Nc1nc(Cl)c(CCc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O,0
CHEMBL4581631,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(CCCc4cccc(O)c4)CC3)cc2)O1,1
CHEMBL1684708,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL1684051,CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1,0
CHEMBL3126926,COc1ccc2c(c1)NC(=O)CN2c1nc(C)nc2ccccc12,0
CHEMBL3126923,COc1ccc2c(c1)C(O)CCN2c1nc(C)nc2ccccc12,0
CHEMBL3120293,CNc1nc(NCCCN(C)C)c2sc(-c3ccc4nonc4c3)cc2n1,0
CHEMBL2387437,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1,0
CHEMBL4438980,Cc1ccccc1OCC(=O)Nc1ccc2cnn(C)c2c1,1
CHEMBL560429,Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1,0
CHEMBL1923181,COc1cccc([C@@H](C)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1,0
CHEMBL4470092,Oc1ccc(-c2cc(-c3ccccc3Cl)nc3c2Cc2c(O)cccc2-3)cc1,0
CHEMBL1860725,ON=C(NC1CCCCC1)c1cc(F)cc(F)c1,0
CHEMBL1171682,CC(=O)c1c(Cl)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL605996,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL1684221,COc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)cc(OC)c3n1)CO2,0
CHEMBL3354530,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CC2)no1,1
CHEMBL1857984,CCCCCC(C)NCc1coc(-c2ccc(OC)cc2)n1,0
CHEMBL575055,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2n1,1
CHEMBL3354947,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccncc1,1
CHEMBL1774628,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL453635,Cc1[nH]ncc1-c1ccc2[nH]c(C3COc4ccccc4C3)nc2c1,1
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
CHEMBL563216,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cccnc1,1
CHEMBL4640297,Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12,1
CHEMBL2018919,COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1,1
CHEMBL4218827,Clc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl,0
CHEMBL3353878,CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2C2CCCCC2)on1,0
CHEMBL1808625,Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1,0
CHEMBL1684684,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL1774640,CCOC(=O)CCN(CCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C)C(=O)Nc1ccc2ccccc2c1,0
CHEMBL4213937,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL3759721,CC(CNc1ccnc2cc(Cl)ccc12)NCCC12CC3CC(CC(C3)C1)C2,1
CHEMBL1673008,CCON=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL4549068,O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL305187,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1
CHEMBL3422022,CCN(CC)CCC/N=C(\c1cccnc1)N(CCCN(CC)CC)c1ccnc2cc(Cl)ccc12,0
CHEMBL1630764,CN(c1ncnc2[nH]ccc12)C1CCCCCC1,1
CHEMBL394016,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2,0
CHEMBL4645717,CC1CCCCC1NC(=O)NCCOc1nnc(C2CC2)n1-c1ccccc1,1
CHEMBL1290041,O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,0
CHEMBL4455658,O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2,1
CHEMBL4559033,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)c4cccc(O)c4)CC3)cc2)O1,1
CHEMBL4632633,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N(C)C)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL4128691,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(-c4ccccn4)cc3F)o2)cc1,0
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
CHEMBL594063,CC(C)c1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL2035810,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1,1
CHEMBL3422293,COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN(C)C)c3ccc(Cl)cc3)c2n1,0
CHEMBL4288544,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccncc3)o2)cc1,0
CHEMBL3651993,N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,0
CHEMBL1835222,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1,0
CHEMBL2333879,CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL249920,Nc1[nH]ncc1C(=O)NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1,0
CHEMBL1683874,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL2207554,N#CC1(n2cc([C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C3CCCCC3)nn2)CC1,0
CHEMBL3634826,C[C@H](N)C(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1,1
CHEMBL2207158,COc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1,1
CHEMBL4637613,COP(=O)(c1ccc2nc(-c3ccc(F)cc3)oc2c1)C(C)C,0
CHEMBL239319,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@H](C)O2,0
CHEMBL2313192,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)c(C)c1,1
CHEMBL2332072,COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1
CHEMBL1080986,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCC3)C1=O)=N2,0
CHEMBL257308,CCn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21,0
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
CHEMBL1082955,O=C(CCCCCNC(=O)NC(=O)c1ccc(-c2cncnc2)cc1)NO,0
CHEMBL391463,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2,0
CHEMBL392642,CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1,0
CHEMBL3410054,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)c(F)c3)c2c1C,0
CHEMBL2407270,CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1,0
CHEMBL2401760,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cnc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL390776,COc1cccc2c(=O)n(Cc3ccccc3C#N)c(N3CCCC(N)C3)nc12,0
CHEMBL2322461,Cc1cc(S(=O)(=O)Nc2cccc(CO)c2)ccc1-c1ccc(F)cc1F,1
CHEMBL4462886,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4F)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL4098541,CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL2332071,COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1
CHEMBL2018908,CCCCCCCSc1nc2cc(OC)ccc2[nH]1,1
CHEMBL4636949,O=C(CCCCCc1ccccn1)NC1CCC(O)CC1,0
CHEMBL465499,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(N(C)CCO)CC4)cc2)CC3)cc1,0
CHEMBL4633134,COP(=O)(c1ccccc1)c1ccc2oc(-c3ccc(F)cc3)nc2c1,0
CHEMBL1939174,O=C1CC(=O)CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1,0
CHEMBL2159075,CN(Cc1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2,0
CHEMBL4455027,C=CCOc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1,1
CHEMBL4459380,N#Cc1c(C(F)(F)F)cc(NCc2ccccc2F)n2c1nc1cc(Cl)c(Cl)cc12,0
CHEMBL479835,COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1,1
CHEMBL3421983,O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1,0
CHEMBL3264179,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL2387431,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC,0
CHEMBL540107,CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1,0
CHEMBL1824024,Cn1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n1,1
CHEMBL941,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL3357893,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCOC(=O)C(C)(C)C,0
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
CHEMBL3580758,COC(=O)Nc1ccc(-c2[nH]c([C@H](CC(=O)N3CCS(=O)(=O)CC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,0
CHEMBL495391,CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O,1
CHEMBL1935425,O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL474842,Cc1cc(Nc2cccc(C(F)(F)F)c2)n2ncnc2n1,0
CHEMBL4161069,NCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL1828773,N=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc[nH]1,0
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
CHEMBL4649060,COc1cc2nc3cc(Oc4ccc(CN5CCOCC5)cc4)ccc3c(O)c2cc1Cl,1
CHEMBL1684054,CC(N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1,0
CHEMBL1086274,COc1cccc(F)c1CC(c1ccccc1)N1CCNCC1,0
CHEMBL1255725,CSc1nncc(-c2cnnc(OCCN(C)C)n2)n1,0
CHEMBL4440172,C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1,1
CHEMBL2325479,CN(Cc1cc(O)[nH]n1)c1cc(Cl)cc(Cl)c1,0
CHEMBL4281194,COc1cc2c(N3CCN(CC4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,0
CHEMBL4227161,COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2c1CCC2,1
CHEMBL2181641,COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(C=CC(=O)O)cc5)CCC4)cc3n2C)cn1,0
CHEMBL3401709,Clc1ccc2c(NCCCNCc3ccc(-c4cccnc4)s3)ccnc2c1,1
CHEMBL4293302,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)COC4)c3)cc12,0
CHEMBL4593268,CC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N,0
CHEMBL271315,CN1CCc2nc(C(=O)NC3CN(C(=O)NC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL4463378,COc1cc2nc([S+]([O-])CC(=O)Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(C=CC#N)cc3C)c2cc1OC,0
CHEMBL1859827,CCCCCC(C)NCc1coc(-c2ccc(CCCC)cc2)n1,0
CHEMBL1774631,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1169999,CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL3400952,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1C=CC(=O)O,0
CHEMBL538397,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCCF)CC3)CC2)cc1OC,1
CHEMBL3752830,CCCc1ccc(C[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1,0
CHEMBL388254,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C,0
CHEMBL2322464,Cc1cc(S(=O)(=O)Nc2cccc(CO)c2C)ccc1-c1ccc(F)cc1F,1
CHEMBL4204700,COc1ccc2ccn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c2c1,0
CHEMBL605723,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)ccc1Cl,1
CHEMBL3806257,NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1,0
CHEMBL2326200,CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1,1
CHEMBL508943,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1
CHEMBL4638627,CC(C)(O)CNC(=O)c1nc(C(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1,0
CHEMBL243875,O=c1n(Cc2nc3ccccc3n2CCCO)c2cnccc2n1C1CC1,1
CHEMBL3124983,Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1,0
CHEMBL4644390,COc1cc2nc3ccc(Nc4cccc(OC(F)(F)F)c4)cc3c(O)c2cc1F,0
CHEMBL4632834,O=C(CCCCCc1ccncn1)NC1CCC(O)CC1,0
CHEMBL1094742,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1,0
CHEMBL262314,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,1
CHEMBL4212186,CCCc1nn(C)c2c(O)nc(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12,0
CHEMBL608263,O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,0
CHEMBL233814,COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1,1
CHEMBL4162783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(C3CCCCC3)nc2c1,1
CHEMBL2152417,c1cc2c(ncc3ncn([C@H]4CC[C@@H](N5CCOCC5)CC4)c32)[nH]1,0
CHEMBL1511440,CCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,1
CHEMBL2420867,COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12,1
CHEMBL3810412,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CN(C)C,0
CHEMBL498375,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccn3n(Cc3ccc(F)cc3)c1=O)=N2,0
CHEMBL4524758,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,0
CHEMBL1779543,Cc1c2c(n3c1CCCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3121281,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2,1
CHEMBL393169,OCC1(NCCCC2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CCCC1,1
CHEMBL3120773,CCCOC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN2C1=O,1
CHEMBL523035,CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL4227597,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCC2,0
CHEMBL4444690,CC[C@@H]1CCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O,0
CHEMBL555684,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL3676290,N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL407848,Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2,0
CHEMBL1650440,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Br)c1=O,0
CHEMBL2322708,C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1,1
CHEMBL2387429,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCCC2)nc1,1
CHEMBL3298215,CCc1nc2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1,1
CHEMBL499752,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C,0
CHEMBL1091080,Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)nc3c2)n1,1
CHEMBL3921126,CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL201531,[2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0
CHEMBL1922029,COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1,0
CHEMBL3298836,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0
CHEMBL4641536,O=P1(c2ccc(C(F)(F)F)cc2)CCOCC1,0
CHEMBL4161777,NCC#Cc1cnccc1-c1cncnc1,0
CHEMBL4286216,CC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1,0
CHEMBL4172563,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4cc(F)ccc4n3)c(F)c2)o1)C(C)C,1
CHEMBL180671,CCN(CC)CCCC(C)Nc1ccnc2cc(Oc3ccccc3)ccc12,0
CHEMBL3355189,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1F,1
CHEMBL1223008,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2C[C@@H]3C[C@H]2CN3C2CCC2)cc1,1
CHEMBL2018914,COc1ccc2[nH]c(SCCCC(=O)O)nc2c1,0
CHEMBL251790,CC(C)CCn1nc(-c2cncs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,0
CHEMBL2322468,O=S(=O)(Nc1cccc(CO)c1Cl)c1ccc(-c2ccc(Br)cc2)cc1,0
CHEMBL401595,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL1950743,CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O,0
CHEMBL597127,COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC,0
CHEMBL1923169,COc1ccccc1CNC(=O)c1c[nH]c2cc(-c3cn[nH]c3)ccc12,1
CHEMBL2207174,N#CC1(n2cc([C@@H](NC(=O)N3CCCCC3)C3CCCCC3)nn2)CC1,1
CHEMBL1076334,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)=N2,1
CHEMBL595936,CCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL3298834,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CC3CCCCC3C2)cc1,1
CHEMBL2402790,COc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1,0
CHEMBL1669565,CCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL4633367,Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12,0
CHEMBL562374,CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12,0
CHEMBL601873,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4213684,COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1,0
CHEMBL4229127,COc1cc2ccc(Br)cc2cc1[C@@H](c1cccnc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12,0
CHEMBL1835214,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)C4)n3)cc2)C1=O,1
CHEMBL3758376,CN(C)CCNC(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1,0
CHEMBL4213607,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC(C)C)s1,1
CHEMBL2178685,CS(=O)(=O)N1Cc2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1,0
CHEMBL495575,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,0
CHEMBL4570851,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1SCC2,0
CHEMBL1615025,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL3288127,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC,0
CHEMBL2403892,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL531475,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1,0
CHEMBL1683885,CNCC1(c2ccc(Cl)cc2)CCCCC1,0
CHEMBL4127231,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1ccccc1Cl,0
CHEMBL519959,COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1,0
CHEMBL563527,O=C(Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1,1
CHEMBL3753391,O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cccn2)n1,0
CHEMBL4438021,CC(C)(CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)N[C@H](C#N)CC(N)=O,0
CHEMBL4476581,O=C(Nc1ccc(F)c(-c2nc3cc(-c4cccnc4F)cnc3[nH]2)c1)N1CCCC1,0
CHEMBL4126254,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1ccccc1C(F)(F)F,1
CHEMBL3220761,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL3808805,CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1,0
CHEMBL1215305,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)NC2,0
CHEMBL2315655,CNC(=O)c1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL2386153,N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1,0
CHEMBL556716,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1,0
CHEMBL1087470,CCCN(CCCNc1ccnc2cc(Cl)ccc12)CC1CC2C=CC1C2,1
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
CHEMBL589138,CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,1
CHEMBL486138,NCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL462193,Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2,1
CHEMBL2018913,COc1ccc2[nH]c(SCCCO)nc2c1,0
CHEMBL1762277,CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1,1
CHEMBL1650409,Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1C,0
CHEMBL3421923,Clc1ccc2c(NC(=NCCCN3CCCCC3)c3ccccc3)ccnc2c1,1
CHEMBL3355219,COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3809633,O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2cscn2)cc1,0
CHEMBL4207810,Cc1ccc(N(C)C(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1,1
CHEMBL3400949,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL1821735,CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1,0
CHEMBL4643982,CN(C)C1CCC(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N)ncnc32)CC1,0
CHEMBL3408015,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3ccc(O)cc3)CCC[C@]12C,0
CHEMBL2181505,COc1ccc(-c2cc(-c3ccc(-n4cccn4)cc3)cnc2N)cn1,0
CHEMBL3357434,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCCC1,0
CHEMBL2346716,Cc1c(C(=O)Nc2ccc(Cl)cn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL2431622,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(Cl)cc2)cc1F,0
CHEMBL395001,N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21,1
CHEMBL4455123,CC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL3259946,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F,1
CHEMBL4449492,O=S(=O)(NCc1ccc(-c2ccc(F)nc2F)cc1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL1669597,COCCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL3120281,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(OC)nc3)cc2n1,0
CHEMBL2312650,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCOCC2)CC1,0
CHEMBL2312293,O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2)nc1NC1CCCC1,1
CHEMBL1209627,C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O,0
CHEMBL2387422,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1,0
CHEMBL243028,O=c1n(Cc2nc3ccccc3n2CCC2(O)CC2)c2cnccc2n1C1CC1,1
CHEMBL1076424,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3F)C1=O)=N2,0
CHEMBL397823,CC(C)c1ccc(SCC(=O)N2CCOCC2)cc1,0
CHEMBL1922129,COc1cccc(CNC(=O)c2cn(CCN(C)C)c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL1823411,O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1,0
CHEMBL523050,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O,0
CHEMBL1084357,O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,1
CHEMBL3809151,COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(Br)cc(CCC#N)cc1OC,0
CHEMBL411767,CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1,1
CHEMBL1089173,CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0
CHEMBL1650449,Cn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O,0
CHEMBL2322709,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)cc1,1
CHEMBL410414,CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,0
CHEMBL2431644,O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL4210060,Oc1nc2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1,0
CHEMBL1862433,COc1ccccc1C(=NC1CCCCC1)NO,0
CHEMBL2012893,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2,1
CHEMBL4437112,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL239496,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL1082085,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21,1
CHEMBL2037608,COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O,0
CHEMBL3298907,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1,0
CHEMBL4094700,NS(=O)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL214335,COc1ccccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL1684984,CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,0
CHEMBL514229,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCC21,1
CHEMBL1092404,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21,0
CHEMBL550114,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F,0
CHEMBL3234878,Cc1cccc(Nc2sc(-c3ccccc3Cl)cc2C(N)=O)n1,1
CHEMBL1630766,c1nc(N2CCCCC2)c2cc[nH]c2n1,1
CHEMBL2165294,COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C,0
CHEMBL1086273,COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL4570384,Cc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1,1
CHEMBL3353867,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CC2)no1,1
CHEMBL2392480,N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1762421,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CC[C@@H](O)CC3)CC2)no1,0
CHEMBL1774639,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL209821,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1,1
CHEMBL3422026,COc1ccc2nc3cc(Cl)ccc3c(N=C(C)NCCCN3CCCCC3)c2n1,1
CHEMBL4647847,COP(=O)(c1ccc2oc(-c3ccc(F)cc3)nc2c1)C(C)C,0
CHEMBL4553696,CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1,1
CHEMBL4175116,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)o1)C(C)C,0
CHEMBL2346722,Cc1csc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1,0
CHEMBL2332059,CN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1,0
CHEMBL563407,C#CCCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL4277840,C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,1
CHEMBL54,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0
CHEMBL2407257,CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccnc4)cc3)cc2)CC1,0
CHEMBL3732490,COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,0
CHEMBL4633241,COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC,0
CHEMBL1084597,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1ccccc1,0
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,1
CHEMBL4210878,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL4162164,COc1cnc(-n2cccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL1684695,CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1)C(F)(F)F,0
CHEMBL4645999,CC(C)P(=O)(c1ccc(C(F)(F)F)cc1)C(C)C,0
CHEMBL2086892,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL2181499,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)c(F)c3)cnc2N)cn1,0
CHEMBL246530,CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1,0
CHEMBL4217435,Oc1nc2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2)CC1,0
CHEMBL4641622,O=C(O)CN(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(O)cc2)c2ccccc12)S(=O)(=O)c1ccc(O)cc1,1
CHEMBL3422296,CCN(CC)CCC/N=C(\C)N(CCCN(CC)CC)c1c2ccc(Cl)cc2nc2ccc(OC)nc12,0
CHEMBL1684494,O=C(NOCCO)c1cc(CN2CCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL3808401,CC(C)CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1,1
CHEMBL1076340,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cccc(F)c3)C1=O)=N2,0
CHEMBL2431536,Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1,1
CHEMBL595249,CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3c(C)nc4c(Cl)cccc43)c2)c1,1
CHEMBL4460351,Cc1cccc(NC(=O)c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)c1,0
CHEMBL569621,CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4ccccc34)C[C@H]2C)cn1,1
CHEMBL4213069,CCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL4646969,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2cc(F)cc(Cl)c12,1
CHEMBL4641530,COc1cc(-c2cncc(-c3ccc(C4=CCNCC4)cc3)c2C)cc(OC)c1OC,0
CHEMBL4476487,CCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,1
CHEMBL1762284,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1,1
CHEMBL567491,CCOCCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O,1
CHEMBL2387135,CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O,1
CHEMBL3289427,CN1CCN(CCNC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1,0
CHEMBL3120278,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C#N)cc3)cc2n1,0
CHEMBL245492,Fc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C(F)(F)F,0
CHEMBL260255,CC(C)CCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1
CHEMBL2323018,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(C(N)=O)C(F)(F)F)c1,1
CHEMBL234849,O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C(F)F,0
CHEMBL1813477,c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1,1
CHEMBL4643309,O=P1(c2ccc(C(F)(F)F)cc2)NCCCN1,0
CHEMBL4125988,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1cccc(Cl)c1,0
CHEMBL4088383,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CCCCC1,1
CHEMBL2179510,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1,0
CHEMBL4541035,CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,1
CHEMBL267934,CC(C)(C)CCn1nc(C2CC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL4446961,COc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,1
CHEMBL2392487,c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1,1
CHEMBL392369,COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,0
CHEMBL4647155,O=C(NC(=O)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1)Nc1cccc(F)c1,0
CHEMBL1083191,COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1,0
CHEMBL4555599,O=C(NCc1ccc(F)cc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL3354529,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccc(Cl)cc2)no1,1
CHEMBL253752,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccn3n(Cc3ccc(F)c(Cl)c3)c1=O)=N2,0
CHEMBL4632816,Oc1c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL247182,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl,0
CHEMBL4645298,CCOC(=O)c1cc(-c2coc(Nc3ccc(C)cc3)n2)on1,1
CHEMBL4290808,CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)(C)C)C[C@H](N)[C@H]1NC(C)=O,0
CHEMBL455902,O=C1COc2ccc(NC(=O)C3CCN(c4ccc(F)c(F)c4)CC3)cc2N1,0
CHEMBL4436767,CC1=CC[C@@]2(C=C1)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1,0
CHEMBL1684198,COc1cccc2c1CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0
CHEMBL4450726,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccn4)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL512356,CCOc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O,0
CHEMBL1762287,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,1
CHEMBL4543781,Cc1nc(NC(=O)c2ccccc2OC(F)(F)F)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL3747343,O=C(O)C1(Sc2ccnc3ccccc23)CCC1,0
CHEMBL4556247,C[C@](O)(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
CHEMBL1683872,CCNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL4218611,N=c1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,0
CHEMBL4207173,CCn1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21,1
CHEMBL2207579,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCO3)nn2)CC1,0
CHEMBL1778605,Cc1c(C(N)=O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12,0
CHEMBL1076296,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(F)c3)C1=O)=N2,0
CHEMBL2312302,CCOc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1,1
CHEMBL3354542,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CC[C@H](O)CC2)no1,0
CHEMBL554066,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nn(C)cc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL4647719,O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1c1cccs1,1
CHEMBL4575247,Cc1ccc2sc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL4636086,O=C(NCCCCc1ccccc1)NC1CCNCC1,0
CHEMBL3617205,CNC(=O)c1nc(-c2cccs2)nc(O)c1O,0
CHEMBL564385,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1Cl,0
CHEMBL3353863,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1,1
CHEMBL4570851,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccsc12,0
CHEMBL2407263,CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2F)CC1,0
CHEMBL4644361,COc1cc2nc3cc(Oc4cccc(OC(F)(F)F)c4)ccc3c(O)c2cc1Cl,0
CHEMBL2315663,CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL3753374,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1,0
CHEMBL589620,N#Cc1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,0
CHEMBL4446865,N#CCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,0
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
CHEMBL2179487,CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CC(F)(F)CC3)n1,1
CHEMBL2057640,C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12,0
CHEMBL3355193,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1F,1
CHEMBL256801,CC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL492712,Cc1cc(Nc2ccc(F)c(C)c2)n2ncnc2n1,0
CHEMBL4203469,C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc(C(N)=O)c1,0
CHEMBL3235059,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(C(F)(F)F)cn2)no1,0
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
CHEMBL1673021,CC(C)N1C(=O)C(=O)N=C1NC(=NCCN(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL3746821,Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1,0
CHEMBL4590515,O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NC1(C(F)(F)F)CCCC1,1
CHEMBL27,CC(C)NCC(O)COc1cccc2ccccc12,0
CHEMBL1076344,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccccc3F)C1=O)=N2,0
CHEMBL6966,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0
CHEMBL2031501,Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1,0
CHEMBL3421833,CC(=NC1CCN(Cc2ccccc2)CC1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL493804,CC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1,1
CHEMBL410156,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C,0
CHEMBL393109,CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21,0
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
CHEMBL251127,O=C1C=CC(C(=O)NC[C@H]2CC[C@@H](CCOc3ccccc3)CC2)NN1,1
CHEMBL2105735,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3120294,CNc1nc(NCCCN(C)C)c2sc(-c3cccc4cnccc34)cc2n1,1
CHEMBL4447094,CC(=O)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL4556009,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL4583609,O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1,0
CHEMBL594175,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1,0
CHEMBL4460203,N=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0
CHEMBL3421926,CCN(CC)CCCN(CCCN(CC)CC)/C(C)=N\c1ccnc2cc(Cl)ccc12,0
CHEMBL2207590,N#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,0
CHEMBL4580042,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(Cl)cc4)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL3337539,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1F,1
CHEMBL474597,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCCCC1,0
CHEMBL4643373,CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5cccnc45)C3)n2-c2ccccc2F)nc1,0
CHEMBL163040,O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(Cl)c1,1
CHEMBL398811,CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21,0
CHEMBL1630785,CNC(=O)COC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1,1
CHEMBL4206640,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1,0
CHEMBL3354944,CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,0
CHEMBL378763,CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O,0
CHEMBL1085321,COc1ccccc1CC(c1cccc(F)c1)N1CCNCC1,0
CHEMBL4206445,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL4532077,CCN(CC)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)c(O)c1,1
CHEMBL4543167,Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2ccnc(O)c12,0
CHEMBL1650413,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2,0
CHEMBL478129,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCCC21,1
CHEMBL3653231,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1,1
CHEMBL4541222,FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12,0
CHEMBL245781,CN(C)C(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0
CHEMBL4634146,CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1,0
CHEMBL4467034,CCCN(CCC)CCOc1ccc2c(O)c3c(Cl)cc(Cl)cc3nc2c1,0
CHEMBL1223010,C#CCN1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CC1,1
CHEMBL1780091,Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NCc2cccc(N)n2)C1,1
CHEMBL177611,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,0
CHEMBL232421,CN1CCN(c2ncnc3c2oc2ccccc23)CC1,1
CHEMBL585892,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)CCN(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL1209623,CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O,1
CHEMBL215604,c1cn2ccnc2c(N2CCN(C3CCCC3)CC2)n1,0
CHEMBL4162987,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21,0
CHEMBL2322702,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cn(C)c(C(C)(O)C(F)(F)F)n1,1
CHEMBL540445,C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21,0
CHEMBL1762293,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1,0
CHEMBL459773,COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC,1
CHEMBL2181489,Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1,0
CHEMBL2326199,CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1,1
CHEMBL3580752,Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(Cl)c(-c3ccc4nc(O)cc(O)c4c3)[nH]2)c1,1
CHEMBL485213,O=C(Nc1ccc(-c2ccncc2)cc1)C1COc2ccccc2O1,1
CHEMBL3819349,COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1,1
CHEMBL1808980,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL550175,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl,0
CHEMBL3752266,CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)C=Cc3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1,0
CHEMBL2019023,CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1,1
CHEMBL4468796,CCC(CC)CN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL4645747,Oc1c2ccc(OCc3ccccc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL3353337,O=C1Nc2ccccc2C1=Cc1ccc2c[nH]nc2c1,0
CHEMBL3105022,C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O,1
CHEMBL2147096,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CC[S+]([O-])CC4)cc3)C2)o1,0
CHEMBL602495,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL560241,Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)[nH]n1,0
CHEMBL4166597,CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4534348,Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)c(C)c1,0
CHEMBL1669604,CSCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL4288555,OC12CC3CC(C1)CC(NCc1ccc(Br)s1)(C3)C2,0
CHEMBL2181495,COc1ccc(-c2cc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc2N)cn1,0
CHEMBL3770919,CCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,1
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
CHEMBL4513769,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1,0
CHEMBL3408016,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](Nc3ccc(O)cc3)CCC[C@]12C,0
CHEMBL4448050,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C6CC6)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL1224224,CN(C)CCC(c1ccc2ccccc2c1)n1ncnn1,0
CHEMBL3288134,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,0
CHEMBL1684492,CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(C)=O,0
CHEMBL591017,O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL551138,N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1,0
CHEMBL4443956,N#Cc1c(C(F)(F)F)cc(NCc2ccccn2)n2c1nc1cc(Cl)c(Cl)cc12,0
CHEMBL3417585,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1,0
CHEMBL3133263,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@@H](F)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1
CHEMBL4226478,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1,1
CHEMBL260084,CCC(C)(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1
CHEMBL2387430,COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1,0
CHEMBL4161941,COc1cnc(-c2ncco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL387552,N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2c(Cl)cccc2c1=O,0
CHEMBL3600828,Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1,0
CHEMBL238457,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2,1
CHEMBL1861752,COC/C(=N/O)c1ccc(OC)cc1,0
CHEMBL4645488,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1COC(=O)N1c1cccs1,1
CHEMBL1684071,Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O,0
CHEMBL1830216,COc1cc(/C(=N\N)c2csc(-c3ccccc3)n2)cc(OC)c1OC,0
CHEMBL438627,[2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H],0
CHEMBL2152307,c1ncc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cn1,0
CHEMBL1683873,Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl,0
CHEMBL395687,CCNC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL3752951,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ncc[nH]2)cc1,0
CHEMBL1779353,CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12,0
CHEMBL4216020,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(OC(F)(F)F)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL475601,COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,1
CHEMBL1828781,CCC(CC)C(=O)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)C,0
CHEMBL1923173,COc1cccc([C@@H](C)NC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL3298341,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc[nH]2)cc1,0
CHEMBL4441246,CS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1,0
CHEMBL4468652,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccccc4)C3)cc2c1,0
CHEMBL4214571,Fc1ccc(F)c(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1
CHEMBL4207666,CC1CCC(N(C)C(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)CC1,1
CHEMBL4286103,CC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21,0
CHEMBL3133265,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CCOCC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1
CHEMBL2207593,CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,0
CHEMBL4535063,OC(C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F,0
CHEMBL404544,NCc1c(-c2ccc(Cl)cc2Cl)ccc2[nH]cnc12,0
CHEMBL2152305,c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1,0
CHEMBL390034,CC(C)(O)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,1
CHEMBL4446343,CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1,1
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
CHEMBL1630792,C[C@@H]1CCN(C(=O)C2Cc3cc(Cl)ccc3O2)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1
CHEMBL521516,OCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL4105066,Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1,0
CHEMBL2181330,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1,0
CHEMBL4571862,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccccc23)CC1,1
CHEMBL2431625,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(F)c1,1
CHEMBL4634485,Cc1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL550554,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1Cl,1
CHEMBL2094282,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccco1,1
CHEMBL1823677,CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1,1
CHEMBL212164,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(Cl)o1,1
CHEMBL1288234,COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12,1
CHEMBL3120275,CNc1nc(NCCCN(C)C)c2sc(-c3cccc(C(F)(F)F)c3)cc2n1,0
CHEMBL1076334,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccccc3)C1=O)=N2,0
CHEMBL1835135,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F,0
CHEMBL4639615,Oc1c2ccc(OCc3ccc(SC(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,1
CHEMBL401705,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N4CCCC4=O)ccc3N2)c1=O,1
CHEMBL51,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0
CHEMBL2181643,Cn1c(-c2cnccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL2181487,COc1ccc(-c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cnc2N)cn1,0
CHEMBL1642913,NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL606202,O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1,0
CHEMBL3577866,CC(C)C(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,0
CHEMBL602681,CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,0
CHEMBL3699189,COC(=O)c1ccc2c(c1)-c1c[nH]c(n1)[C@@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)CC=CCCC(=O)N2,1
CHEMBL390529,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O,0
CHEMBL566485,CC(C)CC[C@H]1CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL1813067,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(O)nn2)cc1,0
CHEMBL2431635,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1F,1
CHEMBL4173055,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1,0
CHEMBL2386140,CC(C)(C)c1ccc(-c2ccc(F)cn2)cc1,1
CHEMBL395408,Cc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C,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
CHEMBL2017962,CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0
CHEMBL3410039,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12,0
CHEMBL3400954,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL4445165,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL2152409,CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1,0
CHEMBL1828778,CC(C)N1CCN=C1N=C(Nc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2,0
CHEMBL1683903,NCC1(c2ccc(-c3ccccc3)cc2)CCCCC1,0
CHEMBL4566403,Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2nccn2)c1,1
CHEMBL2387136,CCC(CC)c1nn(CCO)c2c1N=C(c1ccccc1)CNC2=O,1
CHEMBL1255726,CSc1nncc(-c2cnnc(SCCN(C)C)n2)n1,0
CHEMBL487683,CC(C)(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL3235780,Cc1ccc2c(c1)n(C)c(=N)n2CCOc1ccc(Cl)cc1,0
CHEMBL1085744,O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ccncc2)CC1,0
CHEMBL369285,CNCc1ccc(-c2cccnc2)s1,0
CHEMBL4249443,O=C(NCCc1ccc(O)cc1)[C@@H]1CCC2=Nc3ccc(Br)cc3CN21,1
CHEMBL3353355,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL4443378,CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1,0
CHEMBL4632714,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@H](O)C1,0
CHEMBL3298340,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1,1
CHEMBL3422027,CCN(CC)CCCN=C(Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)C(C)C,1
CHEMBL2069641,O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccccc2)CC1,0
CHEMBL4580825,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3ccc(O)cc3)CCC[C@]12C,0
CHEMBL1222433,c1ccc(Cn2nnnc2C(c2ccc(CN3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL4436271,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,0
CHEMBL4637687,CC1CC(O)CCC1NC(=O)NCCCCc1ccccc1,0
CHEMBL3633251,COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1,0
CHEMBL3355224,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4513894,CC(O)C(=O)Nc1cc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)ccn1,0
CHEMBL1770952,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c4ccc(F)cc4)C[C@@](O)([C@@H](CC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL176238,COc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4O)CC1)C(=O)OC2,1
CHEMBL2178694,CS(=O)(=O)Nc1ccc(C(=O)CSc2ccc3c(c2)OCCO3)cc1,1
CHEMBL1223379,CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL243877,O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CCC1,1
CHEMBL4173487,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(C3CCCCC3)nc2c1,1
CHEMBL3417704,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,0
CHEMBL3289424,CC(CNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12)N(C)C,0
CHEMBL398387,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2,0
CHEMBL2315653,O=C(NS(=O)(=O)c1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL566187,COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)cc1OC,1
CHEMBL2387144,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,1
CHEMBL3354959,O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL246529,CS(=O)(=O)c1cc(F)cc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0
CHEMBL4640881,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccc(F)cc4c3)nn2)CC1,0
CHEMBL4295114,COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12,0
CHEMBL1682431,Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL3220747,CNC(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1,0
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
CHEMBL1684206,CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0
CHEMBL605730,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C(F)(F)F)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL3217189,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C,0
CHEMBL4227153,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)cnn2)cc1,1
CHEMBL3400953,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)nnc1C=CC(=O)O,0
CHEMBL3093463,CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl,1
CHEMBL3357879,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)N(C)CCO,0
CHEMBL1684210,O=C(NCCN1CCOCC1)c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,1
CHEMBL236818,COc1ccc(CCC(=O)N2CCOCC2)cc1,0
CHEMBL4645800,O=C(CCOCCc1ccccc1)N[C@H]1CC[C@H](O)CC1,0
CHEMBL562373,COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL590850,C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(C=CC(=O)O)cc1,0
CHEMBL1270959,Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)cn1,0
CHEMBL2322485,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1,0
CHEMBL2031505,Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0
CHEMBL4633558,CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3F)nc2c1,0
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
CHEMBL473326,Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2,1
CHEMBL2207166,Cn1nccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1,0
CHEMBL602288,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL1215023,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C(N)c1ccc(Cl)cc1,1
CHEMBL4645957,O=C(CCCCCc1cccnc1)NC1CCC(O)CC1,0
CHEMBL3808472,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NC1CC1,0
CHEMBL568773,Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1,0
CHEMBL4463343,C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1,0
CHEMBL571987,CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,0
CHEMBL250114,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc(O)nn1,1
CHEMBL4521926,CC(C)(O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1,0
CHEMBL4440399,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(OC)cc4)nc3c2)CC1,1
CHEMBL1828772,CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1,1
CHEMBL4464572,C=CCOc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1,1
CHEMBL4450343,O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NC1CCC(F)(F)CC1,0
CHEMBL556303,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,1
CHEMBL4640537,CCCCN(CCCC)CCCOc1ccc2c(O)c3c(Cl)c(Cl)ccc3nc2c1,1
CHEMBL1641800,CC(C)(C)c1cc(C(=O)NC2CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1,0
CHEMBL4207047,Oc1nc2c(Cl)cccc2n1C1CCN(Cc2ccccc2Cl)CC1,1
CHEMBL4165348,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCCO,0
CHEMBL3617971,N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1,0
CHEMBL443226,CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C,0
CHEMBL600222,O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1,0
CHEMBL4640815,CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1,1
CHEMBL563417,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(O)nc1,0
CHEMBL4161914,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NC1CC1,1
CHEMBL239601,OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1,1
CHEMBL2181635,Cn1c(-c2ccc(F)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL3120297,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2n1,0
CHEMBL577507,CCc1n[nH]c(CC)c1Oc1cccc(C#N)c1,0
CHEMBL532024,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1644759,Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL4556261,Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1,0
CHEMBL515548,Cc1[nH]nc2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12,0
CHEMBL549328,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nocc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,1
CHEMBL215174,c1cncc(-c2ccc(C3SCCS3)o2)c1,0
CHEMBL1076414,Cc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1F,0
CHEMBL3759600,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc21,0
CHEMBL4514131,CSc1nncc(-c2cnnc(SC3CCCC3)n2)n1,1
CHEMBL1651717,O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1,0
CHEMBL2181482,CNC(=O)c1ccc(-c2cnc(N)c(-c3ccc(OC)nc3)c2)cc1,0
CHEMBL4206931,COc1nc2ccc(Br)cc2cc1[C@@H](c1cncc(C)c1)[C@@](O)(CCN(C)C)c1cccc(F)c1,1
CHEMBL1683882,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1,1
CHEMBL3617452,Nc1nc(NC2CCNC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
CHEMBL2207588,N#CC1(n2cc([C@@H](NC(=O)c3ccccc3)C3CCCCC3)nn2)CC1,1
CHEMBL1783758,CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccn(C)n2)c(=O)c1,0
CHEMBL403582,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC,1
CHEMBL3288124,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C,0
CHEMBL563955,CC(=O)N[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,0
CHEMBL2206292,CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,0
CHEMBL1828774,CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc[nH]1,0
CHEMBL253963,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccsc3)c1=O)=N2,0
CHEMBL1683886,CN(C)CC1(c2cccc(Cl)c2)CCCCC1,1
CHEMBL4635968,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccoc1,1
CHEMBL2057548,C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL3355192,Cc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,1
CHEMBL2403314,O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12,0
CHEMBL4643060,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4c(F)cccc4c3)nn2)CC1,0
CHEMBL4639335,CCOP(C)(=O)c1ccncc1,0
CHEMBL212980,O=C(NC1CCNC1)c1cn2ccnc2c(N2CCN(c3ccccn3)CC2)n1,0
CHEMBL4555472,Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)c2)s1,1
CHEMBL3398636,Nc1[nH]nc2cc(-c3[nH]c([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)nc3Cl)ccc12,1
CHEMBL4291968,[2H]c1c([2H])c([2H])c(-c2ccc([C@H](Cn3ccnc3)NC(=O)c3ccc(-c4nnc(-c5ccccc5)o4)cc3)c(Cl)c2)c([2H])c1[2H],0
CHEMBL567571,CC(C)CC[C@@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,1
CHEMBL257852,Cn1c(O)nc2ccc(-c3ccccc3Cl)c(CN)c21,0
CHEMBL456132,CC(C)CCn1nc(-c2ccccc2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL4646528,O=C(CCCCCc1ccccc1)N[C@H]1CC[C@@H](O)CC1,0
CHEMBL4169366,COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12,0
CHEMBL4439896,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)(F)F)c1,0
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
CHEMBL1684045,CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL2442608,CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)cn3)n2)cc1,1
CHEMBL3422024,COc1ccc2nc3cc(Cl)ccc3c(N=C(C)NCCCN(C)C)c2n1,0
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
CHEMBL4649720,COc1cc(F)cc2nc3cc(Oc4ccc(Cl)cc4)ccc3c(O)c12,0
CHEMBL4207079,Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1
CHEMBL4457162,O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1,0
CHEMBL1258122,CCCCSc1nncc(-c2cnnc(SCCCC)n2)n1,1
CHEMBL258236,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CCCC3)c1=O)=N2,0
CHEMBL2012909,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(Cl)c(=O)n2c1CCC2,0
CHEMBL514679,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3ccc(F)cn3)C1=O)=N2,0
CHEMBL1630797,CC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12,0
CHEMBL1928262,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2nn(CCOC)c(CC)c2n1,1
CHEMBL4291470,Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1,1
CHEMBL550702,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N)ccc12)C(=O)O,0
CHEMBL3353348,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN(C)C)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL4643964,CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1,0
CHEMBL513932,Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)c2O)s1,0
CHEMBL594288,CS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL4463604,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL1949930,COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1,0
CHEMBL449149,O=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,1
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
CHEMBL4227218,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccsc12,0
CHEMBL1773837,CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)CCC4)nc2c1,1
CHEMBL240867,NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1,1
CHEMBL569184,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL2207586,N#CC1(n2cc([C@@H](NC(=O)c3cnco3)C3CCCCC3)nn2)CC1,0
CHEMBL1087038,Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL3298909,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,0
CHEMBL3621988,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1,0
CHEMBL3814501,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1,1
CHEMBL1923053,COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1,1
CHEMBL3092019,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)cc1,1
CHEMBL1162982,CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)[C@@H]1C(C)(C)C,0
CHEMBL1780099,Cc1oc(-c2ccccc2)nc1CN1CCCC(C(=O)NCC2CCOCC2)C1,1
CHEMBL1469703,CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C,0
CHEMBL1630796,CC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12,1
CHEMBL1169996,CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4288865,CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1,0
CHEMBL239074,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2,0
CHEMBL4449173,O=C(CCl)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1,1
CHEMBL1684692,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL4646885,CP(C)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL2349541,Cc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1,0
CHEMBL2349536,Cc1cccc(NC(=O)c2nn(C)c(-c3cccc(Cl)c3)c2C)n1,0
CHEMBL4464044,[2H]C(Oc1cc(OC)cc2oc(-c3cn4nc(OC)sc4n3)cc12)c1nc(N2CCOCC2)sc1C,1
CHEMBL4463675,CCC(CC)CN(CCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,0
CHEMBL4634233,CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc(OC(F)(F)F)c4)C3=O)cc2)CC1,1
CHEMBL2207550,N#CC1(n2cc([C@@H](NC(=O)c3cn4ccsc4n3)C3CCCCC3)nn2)CC1,1
CHEMBL1076426,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3)C1=O)=N2,0
CHEMBL4590731,O=C(CCc1ccccc1)c1ccccc1OCC(O)CNCCO,1
CHEMBL1684213,Oc1nc(C2CC2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL230490,C[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1,1
CHEMBL4579512,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C)cc4)nc3c2)CC1,0
CHEMBL3808545,CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(Br)cc(CCC#N)cc1OC,0
CHEMBL2323020,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@](O)(C(N)=O)C(F)(F)F)s1,1
CHEMBL4216109,CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1,0
CHEMBL1780096,CC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL4162499,CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)nc1O,0
CHEMBL2346724,Cc1csc(C#Cc2cccnc2)n1,0
CHEMBL513208,CN(C)Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1,0
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
CHEMBL3422292,CCN(CC)CCCN=C(Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)c1cccnc1,0
CHEMBL4528473,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5cc[nH]c5c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL249312,O=C1CCc2cc(C(=O)NC[C@H]3CC[C@@H](COc4ccccc4)CC3)ccc2N1,1
CHEMBL3337534,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(C(F)(F)F)ccc2F)cc1F,1
CHEMBL1773073,Cc1cc(NCCN2CCOCC2)c2ccc3c(ccc4c(NCCN5CCOCC5)cc(C)nc43)c2n1,0
CHEMBL2387439,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnn(C)c1,0
CHEMBL1215377,COCCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(OC)ccc2CN1,0
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
CHEMBL4642934,Oc1c2ccc(F)cc2nc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc12,0
CHEMBL556507,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(O)nc2)c2ccc(F)cc2)cc1,0
CHEMBL2152425,CC(C)(C)OC(=O)N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,0
CHEMBL3617976,CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)NC1CC1,0
CHEMBL3298220,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1,0
CHEMBL4451231,O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1,1
CHEMBL4439991,Cc1nc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)c(C)o1,0
CHEMBL4472825,CC(C)(CS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O,0
CHEMBL1684986,Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1,0
CHEMBL1957061,CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2cccc(O)c2)NC(=O)N1,1
CHEMBL4214196,N=c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL1223157,CS(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,0
CHEMBL4549828,CC(C)(CS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O,0
CHEMBL510311,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C,0
CHEMBL3113552,COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2c1,1
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
CHEMBL4515542,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccc3cc[nH]c3c2)[C@@H](Cc2ccccc2)C1,0
CHEMBL2177836,CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1,0
CHEMBL4171228,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12,0
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
CHEMBL452252,CN1CCc2c[nH]c3c2C1=CC(=[NH+]CCc1ccc(O)cc1)C3=O,0
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
CHEMBL2431640,Cn1cc(C[C@H](NC(=O)C2CCCCC2)C(=O)Nc2ccncc2)c2ccccc21,1
CHEMBL2337472,COc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1,0
CHEMBL566281,CC(C)(C)CC[C@]1(C)CN(C2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL2426097,O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccccc3c2-c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1,0
CHEMBL4640474,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2cc(F)ccc2-c2c[nH]c1n2,1
CHEMBL3598094,CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1,0
CHEMBL3408872,COc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3676258,N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL4639324,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2CC1CCNCC1(F)F,0
CHEMBL437590,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2012900,C#Cc1ccc(Nc2c(C(=O)NOC[C@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1,0
CHEMBL567503,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(O)nc1,0
CHEMBL4459798,Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1,0
CHEMBL2426573,CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1,1
CHEMBL2387425,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCC2)nc1,0
CHEMBL225085,COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O,0
CHEMBL2179804,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1,1
CHEMBL4576877,N#Cc1ccc2c([C@@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL4205151,Fc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1F,1
CHEMBL4439766,COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C,0
CHEMBL1084411,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12,1
CHEMBL1835122,CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL1076427,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)=N2,0
CHEMBL4581401,Cc1cc(-n2cccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F,0
CHEMBL2403728,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccccc3OC)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2385153,CCCn1cc(-c2cc(C3C(=O)N(CC)c4ccc(C(F)(F)F)cc4N(c4ccccc4)C3=O)cc(OC)c2O)cn1,0
CHEMBL2397494,NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1,1
CHEMBL4218620,[2H]C([2H])(c1cc(Cl)ccc1NCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(=O)CNC(=O)C2CC23CCC(F)(F)CC3)CC1,1
CHEMBL3354534,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCOCC2)no1,1
CHEMBL1255620,CCCSc1nncc(-c2cnnc(SCCC)n2)n1,1
CHEMBL4451194,C[C@@H](CSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1)NC(=O)CS(N)(=O)=O,0
CHEMBL3781243,NC(=NN=C(CO)c1ccc(Cl)cc1)NN=C(CO)c1ccc(Cl)cc1,0
CHEMBL2064160,Cc1cccc(C)c1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1,1
CHEMBL4164727,COc1cccc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1,1
CHEMBL3298441,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C(C)C)CC2)cc1,0
CHEMBL1923642,C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C,0
CHEMBL594050,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
CHEMBL3617350,CN(C)CCCNc1nc(N2CCNCC2)nc2cc(-c3ccc(C(F)(F)F)cc3)sc12,0
CHEMBL4642014,O=P1(c2ccc(C(F)(F)F)cc2)CCCC1,0
CHEMBL3287923,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)c2C)cc1C,0
CHEMBL4216991,CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1,0
CHEMBL4566956,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OCCO)c2)[C@@H](Cc2ccccc2)C1,0
CHEMBL1774641,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCN(CCC(N)=O)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL2386147,CC(C)(C#N)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL4540110,CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1,0
CHEMBL1774623,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL4205718,COc1nc2ccc(Br)cc2cc1[C@@H](c1cccnc1N(C)C)[C@@](O)(CCN(C)C)c1cccc(F)c1,1
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
CHEMBL336293,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12,0
CHEMBL603492,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4451634,CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21,0
CHEMBL4639288,CC(C)N1CCP(=O)(c2ccc(C(F)(F)F)cc2)CC1,0
CHEMBL1630778,CN(c1ncnc2[nH]ccc12)C1CCCCC1(C)C,1
CHEMBL478049,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(CC3CCC3)C1=O)=N2,1
CHEMBL518253,COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1,0
CHEMBL2442611,CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)nc3)n2)cc1,1
CHEMBL2019022,COc1ccc2[nH]c(SCc3ccccn3)nc2c1,1
CHEMBL3124981,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)n2)cc1,0
CHEMBL4438891,Cn1cc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc2n1,0
CHEMBL3408523,CC1=CSC(OCC(F)(F)F)(c2ccc(Br)cc2)c2noc(=O)n21,0
CHEMBL1684495,O=C(NOCCO)c1cc(CN2CCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL408675,CC(C)CCn1nc(C2=CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL520096,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1,1
CHEMBL1922124,COc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL2431621,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)ccc2F)cc1F,1
CHEMBL604335,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL3598100,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
CHEMBL4636214,CC1CCCCC1NC(=O)NCCCCc1ccccc1,1
CHEMBL4646586,N#CN1CC(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1,1
CHEMBL501959,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)=N2,0
CHEMBL3354949,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccn1,0
CHEMBL1858239,ON=C(NC1CCCCC1)c1cccc2ccccc12,0
CHEMBL3797684,COCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC,0
CHEMBL497360,CN(c1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCN3N(CCC(C)(C)C)C1=O)=N2)S(C)(=O)=O,0
CHEMBL3235777,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2cc(Cl)ccc21,0
CHEMBL2322495,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(Cl)cc2F)cc1,0
CHEMBL3298439,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(Cl)CC2)cc1,1
CHEMBL3728507,CSc1nn2cc(-c3cc4ccccc4o3)nc2s1,1
CHEMBL3120295,CNc1nc(NCCCN(C)C)c2sc(-c3ccoc3)cc2n1,0
CHEMBL3781002,CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL4636383,CC(C)OP(=O)(OC(C)C)c1ccc(C(F)(F)F)cc1,0
CHEMBL3798349,COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1C(F)(F)F,1
CHEMBL2431656,CN1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1,0
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
CHEMBL2035828,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Cl)c(Cl)c2F)n1,0
CHEMBL1946150,CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCCC=CCN(C)C2,1
CHEMBL1779352,O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,0
CHEMBL4175721,COc1cnc(-c2cnc(O)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL4455923,CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,1
CHEMBL3264174,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL4464908,N#Cc1c(C(F)(F)F)cc(NCc2ccc(F)cc2)n2c1nc1cc(Cl)cc(Cl)c12,0
CHEMBL3752893,O=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1,0
CHEMBL2403338,Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(F)c1,0
CHEMBL2181483,COc1ccc(-c2cc(-c3ccc(C(=O)NCCCO)cc3)cnc2N)cn1,0
CHEMBL2064157,CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2)CC1,0
CHEMBL2431537,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C#Cc2ccccc2)cc1F,0
CHEMBL258899,CC(=Cc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O)C(F)(F)F,1
CHEMBL4214384,CC(=NNC1=NCCN1)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C,0
CHEMBL570865,C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2,1
CHEMBL3259949,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3F)c(F)c2)cc1F,1
CHEMBL592743,CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,1
CHEMBL3354952,CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL3357885,CCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL4648730,CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1,1
CHEMBL2035826,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1,0
CHEMBL1098850,Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O,0
CHEMBL4519332,O/N=C(\c1ccc(F)cc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL1808986,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL3355166,Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cc(C)n1,1
CHEMBL1080995,Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=Cc1cccc(S(=O)(=O)N2CCN(C)CC2)c1,1
CHEMBL2012899,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1,0
CHEMBL3827971,CCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N)N(C)C)n3)s2)cc1,0
CHEMBL1684068,Cn1c(=O)c(F)c(Nc2ccc(Br)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL2387140,CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O,1
CHEMBL385142,CCN1CCC(NC(=O)c2nc(N3CCN(c4ncccn4)CC3)c3nccn3c2C)CC1,0
CHEMBL448412,O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1,1
CHEMBL4461380,Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F,0
CHEMBL1778500,Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21,0
CHEMBL1683902,CN(C)CC1(c2ccc3ccccc3c2)CCCCC1,1
CHEMBL3753020,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nn[nH]n2)cc1,0
CHEMBL369758,O=C(CN1CCC(N2C(=O)OCc3ccc(Cl)cc32)CC1)Nc1ccc2sc3ccccc3c2c1,1
CHEMBL2397482,CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0
CHEMBL589621,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1,0
CHEMBL2313176,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(C)c1,0
CHEMBL612006,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL552034,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nonc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,1
CHEMBL579223,O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cc3c(cc21)OCO3,1
CHEMBL317170,O=C(Nc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1csnn1,0
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
CHEMBL1094558,COc1cc(N2CCN(C3CCN(c4cccc5c(C)ccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL252597,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCCCC3)c1=O)=N2,0
CHEMBL2207589,N#CC1(n2cc([C@@H](NC(=O)c3cccnc3)C3CCCCC3)nn2)CC1,0
CHEMBL3355645,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CC2)ccc1C=CC(=O)O,0
CHEMBL1170596,CC(=O)n1cc(C(=O)O)c(Nc2ccc(I)cc2F)c1C,1
CHEMBL585949,CS(=O)(=O)c1cc(Cl)ccc1CNC(=O)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL4472219,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2ccsc12,0
CHEMBL501144,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C,0
CHEMBL3361393,COc1cc2nc(C)c(-c3ccc(OCc4ccccc4)c(F)c3)c(O)c2cc1Cl,1
CHEMBL270948,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,0
CHEMBL4645560,COc1ccc(-c2ccc3c(c2)CN(C2CN(C#N)C2)C3)cc1F,1
CHEMBL1774627,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL2322971,COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0
CHEMBL3354538,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCCCC2)no1,1
CHEMBL1076410,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)=N2,0
CHEMBL4471737,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CCc4ccccc4)C3)cc2c1,1
CHEMBL3754635,Nc1[nH]nc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)ccc12,0
CHEMBL495881,Cc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1,1
CHEMBL1780097,COC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL4593027,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12,0
CHEMBL211007,O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,0
CHEMBL3115821,O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4)cnc3[nH]2)c1)N1CCCC1,0
CHEMBL562476,CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21,0
CHEMBL3355223,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3918816,CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O,0
CHEMBL4203268,CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccsc4)c3n2)CC1,1
CHEMBL4461505,Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,0
CHEMBL435128,CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1,1
CHEMBL1923502,C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1,0
CHEMBL3800346,COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCc1cccnc1,0
CHEMBL1933552,C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1,0
CHEMBL4284942,CCCN1C(=N)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O,0
CHEMBL2403911,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3cc(OC)ccc3OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1,0
CHEMBL487446,CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)C(=O)[C@@H]1C(C)(C)C,0
CHEMBL464415,O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,0
CHEMBL3125633,CCCCCc1c(Cl)nc(NC(=O)NC(C)(C)C)c(=O)n1CC(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL2392501,c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1,1
CHEMBL4483800,COCCSc1nncc(-c2cnnc(SCCOC)n2)n1,0
CHEMBL563272,N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F,0
CHEMBL567109,Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cn1,0
CHEMBL238892,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2,0
CHEMBL2420865,COc1ccc2c(c1)CCCN2c1cc(C)nc2ccccc12,1
CHEMBL4211379,CC1C(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)cc2N1C1CC1,1
CHEMBL2237215,O=C(c1ccc2nc(O)c3c(c2c1)CCSC3)N1CCN(C2CCCC2)CC1,1
CHEMBL2152403,CN1CCC[C@@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL575529,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)sc2n1,1
CHEMBL2312649,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1,0
CHEMBL585891,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C[C@H](c3ccccc3)N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL1760200,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1,0
CHEMBL4161070,CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)n1)C(C)C,1
CHEMBL3600830,CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1,0
CHEMBL4542517,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C5(N)CC5)cc4)nc3c2)C[C@H]1C,0
CHEMBL4461104,Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(-c2nn[nH]n2)cc1,0
CHEMBL2143829,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,0
CHEMBL4573400,Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1,1
CHEMBL1083499,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL3120392,CC(C)C[C@H]1C(=O)N[C@@H](c2cnco2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1,0
CHEMBL4451386,Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1,0
CHEMBL551362,Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1,0
CHEMBL3633320,O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,0
CHEMBL1774635,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1650427,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O,0
CHEMBL402906,COCN(c1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2)S(C)(=O)=O,1
CHEMBL2207173,Cc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1,1
CHEMBL1922976,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3ccccc3)cccc21,1
CHEMBL248729,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCCCC4)cc3)C2)o1,1
CHEMBL237501,COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1,1
CHEMBL4579028,CN1C[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
CHEMBL513418,NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Cl)c4)c3s2)cc1,0
CHEMBL475814,Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1,0
CHEMBL4461662,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)n2ccnc(O)c12,1
CHEMBL4474150,Nc1ncccc1-c1cc(Cc2ccc(Nc3ccccc3F)nc2)no1,0
CHEMBL2179511,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3ccc(F)c(F)c3)CCCC2)n1,1
CHEMBL568544,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,0
CHEMBL1083426,Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1,0
CHEMBL4240594,C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COP(=O)(OC[C@@]1(C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3)Oc1ccccc1,1
CHEMBL3760076,CCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,0
CHEMBL3354527,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(Cl)cc2)no1,1
CHEMBL516945,O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl,1
CHEMBL3355226,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3353340,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccncc3)[nH]nc2c1,0
CHEMBL1813483,CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1,0
CHEMBL402898,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC,1
CHEMBL379021,[2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1,0
CHEMBL2013051,CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL217125,NCc1cc(-c2cccnc2)no1,0
CHEMBL1076263,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL4173673,CS(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1F,0
CHEMBL4649793,CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)CC1,1
CHEMBL4280801,CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1,0
CHEMBL3398171,COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL4172311,COc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL3357895,CCOC(=O)COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL529986,CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1,0
CHEMBL4532982,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1,0
CHEMBL3400698,CC(S)=NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12,0
CHEMBL1779545,Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3809567,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(Cl)c1,1
CHEMBL230188,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1,0
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
CHEMBL497491,CC(C)(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21,1
CHEMBL3355177,O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1Cl,0
CHEMBL1085743,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(c2cnccn2)C1,1
CHEMBL2431549,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(F)cc(F)c2)cc1F,1
CHEMBL3357891,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCOCCOC,0
CHEMBL4206247,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1F,1
CHEMBL4564478,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C(C)C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL3337538,CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,0
CHEMBL2426077,O=C(O)CCCC(=O)N1N=C(c2c(O)nc3ccccc3c2-c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1,1
CHEMBL4640747,Oc1c2cc(Nc3cccc(OC(F)(F)F)c3)ccc2nc2cc(F)cc(F)c12,0
CHEMBL4553286,Oc1c2ccc(OCCCCCl)cc2nc2cc(F)cc(F)c12,1
CHEMBL224670,COCC[C@H](CC1(C(=O)NCCCc2ccc(F)cc2)CCCC1)C(=O)O,0
CHEMBL4226631,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1,1
CHEMBL4208738,CCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,0
CHEMBL3598115,CC(F)Cc1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1,0
CHEMBL2159749,O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1,0
CHEMBL4162355,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(ccn2C)c1,1
CHEMBL2326202,CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1,1
CHEMBL66227,Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1,1
CHEMBL2431038,O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12,0
CHEMBL1223011,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(CC3CCCO3)CC2)cc1,1
CHEMBL1779533,Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2322472,O=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1,1
CHEMBL2431545,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1F,1
CHEMBL2152399,CCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1684689,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC2)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL559272,CC(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,0
CHEMBL1808988,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,1
CHEMBL563115,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C/C(=N/O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL1947162,C1=CCNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1,0
CHEMBL1088123,Clc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1,0
CHEMBL496325,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCCN3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL1935601,O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3,1
CHEMBL2018917,COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1,1
CHEMBL3676284,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL4130100,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1,0
CHEMBL2376403,CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc5c(c4)CCN(C)C5)cc23)cc1,0
CHEMBL566473,CC(C)=CC[C@H]1CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL571041,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C(F)(F)F)cc2)cc1,1
CHEMBL3120774,CCCC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN2C1=O,1
CHEMBL564733,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNCC2=O)cc1Cl,1
CHEMBL383706,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,0
CHEMBL4639143,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CC1,0
CHEMBL2385151,CCN1C(=O)C(c2cc(-c3cnn(C)c3)c(O)cc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,0
CHEMBL4457926,COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(F)nc4)cc3)cc2c1,1
CHEMBL3746480,O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1,0
CHEMBL589859,N#Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,0
CHEMBL2322466,Cc1ccc(CO)cc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1,1
CHEMBL3235416,CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O,0
CHEMBL2181721,Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1,1
CHEMBL2375756,CC(C)CCc1cc(NCCNc2ccnc(N)n2)nc(N)n1,0
CHEMBL2313161,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1,0
CHEMBL1098133,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1215525,CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1C,1
CHEMBL4471102,COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2c2ccccc2)c1,1
CHEMBL2170561,COc1ccc([C@@]23Oc4cc(O[C@H]5COC[C@H](CO)O5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1,0
CHEMBL4534617,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0
CHEMBL4640220,CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1,0
CHEMBL2431653,COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)ccn1,1
CHEMBL478493,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCC[C@H]21,1
CHEMBL3357896,CCCCOC(=O)COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL2386159,CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1,0
CHEMBL4446403,CCc1c2c(nc3ccc(OC(=O)N4CCC(NC(=O)c5noc(-c6cc(C(C)C)c(O)cc6O)c5-c5ccc(CN6CCOCC6)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0
CHEMBL4546151,CC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O,1
CHEMBL514843,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL1289053,O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2=NCCN2)c1,0
CHEMBL251996,CC(C)(F)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,0
CHEMBL230596,C[C@H](Cc1cccc(CC(=O)NCc2cc(Cl)cc(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1,1
CHEMBL493958,COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL553625,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL2207160,Cc1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cs1,1
CHEMBL4176000,COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0
CHEMBL3120764,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)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL190558,CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21,0
CHEMBL2431627,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C(F)(F)F)cc1,1
CHEMBL589258,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,0
CHEMBL237226,CNCc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1,0
CHEMBL551586,COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)cc1,1
CHEMBL3753341,CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21,1
CHEMBL1076265,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL3421826,CCN(CC)CCCCN=C(C)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL3398172,COc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL2064156,Cc1ccccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1,1
CHEMBL4648404,O=C(CCCCCc1ccccc1)NC1CCC(F)(F)CC1,1
CHEMBL257750,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(C3=CCCC3)nn(CCC3CC3)c1=O)=N2,0
CHEMBL4202958,Oc1nc2cc(Cl)ccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1,0
CHEMBL2086785,[2H]C([2H])(CC(C)C)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0
CHEMBL1650441,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O,0
CHEMBL1092722,CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0
CHEMBL2035817,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(Cl)ccc3Cl)c(Cl)c2)n1,0
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
CHEMBL256945,CC(C)(C)CCn1nc(C2=CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL4290980,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CCC4)c3)cc12,0
CHEMBL459448,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL1808646,Cc1noc(-c2ccccc2)c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1,1
CHEMBL4204342,CC(C)CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL2179513,Cc1noc(-c2ccc3c(c2)c2c(n3CCC[S+]([O-])c3cc(F)cc(F)c3)CCCC2)n1,1
CHEMBL4470688,CCNC(=O)Nc1cc(N2CCC(N)C2)c(C(=O)Nc2cccnc2)cn1,0
CHEMBL511305,Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O,0
CHEMBL401542,NCc1c(-c2ccccc2Cl)ccc2ncn(CCO)c12,0
CHEMBL515273,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCCCCC3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL1778743,Cn1c(-c2ccncc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL3633361,COc1cc(-c2nccc3[nH]c(-c4ccc5cc[nH]c5c4)nc23)cc(OC)c1OC,0
CHEMBL3421918,CCN(CC)CCCN=C(Nc1ccnc2cc(Cl)ccc12)C(C)C,0
CHEMBL386630,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0
CHEMBL1087037,Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL3421831,CC(=NC1CCN(C)CC1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL1835992,Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1,0
CHEMBL149808,CNCC#Cc1cccnc1,0
CHEMBL562114,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O,0
CHEMBL2312300,O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2Cl)nc1NC1CCCC1,1
CHEMBL2322465,Cc1c(CO)cccc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1,0
CHEMBL495535,O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL570360,COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1,1
CHEMBL481133,C[C@@H]1CN(c2ncccc2Cl)[C@@H](C)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,1
CHEMBL4465364,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OCCO)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL4457749,CCCCN(CCCC)CCOc1ccc2c(O)c3c(Cl)c(Cl)ccc3nc2c1,1
CHEMBL403224,CC(C)C(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL1276194,CC(C)N1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,1
CHEMBL2057307,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C,0
CHEMBL272663,CCC1(CC)C(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21,0
CHEMBL4202612,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Br)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL4540359,O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)s1,0
CHEMBL2431649,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1,1
CHEMBL572205,O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1,0
CHEMBL2426080,O=C(CCCF)N1N=C(c2c(O)nc3ccccc3c2-c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1,0
CHEMBL3264504,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,0
CHEMBL3234875,Cc1cccc(Nc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(N)=O)n1,0
CHEMBL3764768,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)C,0
CHEMBL1209694,CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O,1
CHEMBL2392485,CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1,0
CHEMBL231539,O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl,1
CHEMBL4569152,CC(=NNC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1ccccn1,0
CHEMBL583718,Cc1c(Cc2cc(Cl)cc(Cl)c2)c(C(C)C)nn1CCO,0
CHEMBL1858439,CCOc1ccc(-c2nc(CNC3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)co2)cc1,0
CHEMBL4640006,COc1cc2nc3cc(Nc4ccccc4OC(F)(F)F)ccc3c(O)c2cc1F,0
CHEMBL3188597,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,0
CHEMBL569022,Cc1nn(CCO)c(C)c1Oc1cc(Cl)cc(Cl)c1,0
CHEMBL1288113,COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12,1
CHEMBL1684215,COc1ccc2c(c1)CC(c1nc(N(C)CCO)c3cc(-c4cn[nH]c4)ccc3n1)CO2,1
CHEMBL3828222,CCCCc1ccc(-c2nc(C)c(-c3ccnc(N)n3)s2)cc1,0
CHEMBL2012794,CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C=CC#N)cc1C,0
CHEMBL559585,COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1079570,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CC=CCC3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL337301,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,0
CHEMBL3401703,Clc1ccc2c(NCCNCc3ccc(-c4ccccc4)o3)ccnc2c1,1
CHEMBL4284496,COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCc3ccc(F)cc3)nc2cc1OCCCN1CCCC1,1
CHEMBL475974,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(CCc3ccccc3)C1=O)=N2,1
CHEMBL1684226,COc1cc(-c2cn[nH]c2)cc2c(O)nc(C3COc4ccc(C)cc4C3)nc12,0
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
CHEMBL3633350,COc1cc(-c2nccc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc(OC)c1OC,0
CHEMBL391298,O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccc(C(=O)O)cc1Cl,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
CHEMBL1836040,Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCCC3)C2)cc1,0
CHEMBL2170722,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4COC[C@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,0
CHEMBL2158705,NC(=O)O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1,0
CHEMBL1684693,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCOCC2)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL1683892,CNCC1(c2ccc(F)c(F)c2)CCCCC1,0
CHEMBL2207547,CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,0
CHEMBL1223448,Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL4161783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2ccccc2c1,1
CHEMBL3919761,CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,0
CHEMBL249311,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc(F)c(O)c(F)c1,1
CHEMBL237751,O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)cn2)CC1,0
CHEMBL2443225,Oc1cc(-c2ccc(F)cc2)cnc1O,0
CHEMBL2386141,Fc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1,0
CHEMBL398584,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL1683876,CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL1223380,FC(F)Oc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL549970,COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12,0
CHEMBL41355,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,0
CHEMBL4161885,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCCCO2,0
CHEMBL3617975,CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O,0
CHEMBL1669603,COCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL1835125,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CCC1,1
CHEMBL4168477,CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NCCN,0
CHEMBL561782,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1Cl,0
CHEMBL4638445,CCP(=O)(OC)c1ccc2nc(-c3ccc4ccccc4c3)oc2c1,0
CHEMBL401974,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21,0
CHEMBL1258248,COc1cc2nc(C)c(C=CC(=O)OC(C)(C)C)c(O)c2cc1Cl,0
CHEMBL3769877,OCCOCCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,0
CHEMBL2346725,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)n1,0
CHEMBL3758840,CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1c(F)cnc2cc(Cl)ccc12,1
CHEMBL4289474,CCCCCOC(=O)[C@@H](NP(=O)(CO[C@H](CO)Cn1cnc2c(N)ncnc21)N[C@H](C(=O)OCCCCC)C(C)C)C(C)C,1
CHEMBL4582511,Cc1cnc(NC(=O)CCCOc2cccc(C#N)c2)s1,1
CHEMBL4065129,Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1,1
CHEMBL2323017,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](O)(C(N)=O)C(F)(F)F)c1,1
CHEMBL1097159,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1,0
CHEMBL461297,COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1,0
CHEMBL2324281,CN1CCN(c2cc(Cl)c(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)cc2[N+](=O)[O-])CC1,0
CHEMBL256918,CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2,0
CHEMBL265924,CC(C)=Cc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,0
CHEMBL4643175,CCP(=O)(OC)c1ccc2nc(-c3cnc4ccccc4c3)oc2c1,0
CHEMBL3353866,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCC2)no1,1
CHEMBL3355187,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccccc3Cl)CC2)cc1F,1
CHEMBL319706,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1
CHEMBL3259904,Cc1ccc2c(-c3ccc4c(c3Cl)NCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1,0
CHEMBL239596,CC(C)N1CCN(C2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1,1
CHEMBL1738703,Cc1c2c(n3c1CCCNC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4641685,Oc1c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2nc2cc(F)cc(F)c12,0
CHEMBL2442603,CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)cc3)n2)cc1,1
CHEMBL4639323,Oc1c2ccc(-c3ccccc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL2029422,O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,0
CHEMBL3356707,C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)cc1,1
CHEMBL4521915,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(Cl)c4)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL602895,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4633639,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1,1
CHEMBL2031481,Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1,0
CHEMBL1684687,CC(C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL3356708,C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)cc1,1
CHEMBL1223237,c1ccc(Cn2nnnc2C(c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL1684686,CCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL4213428,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(C)c1,0
CHEMBL238103,COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL4129161,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1,0
CHEMBL218397,c1cncc(-c2cc[nH]n2)c1,0
CHEMBL2207574,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCC(F)(F)CC3)nn2)CC1,1
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
CHEMBL4588896,O=C(O)c1cccc(-c2cnc(Nc3ccccc3F)o2)c1,0
CHEMBL1083500,Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL1684214,COc1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0
CHEMBL2178689,CC1Cc2cc(C(=O)CSc3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O,1
CHEMBL4642015,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2CC1CC1,0
CHEMBL1642915,CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1,0
CHEMBL4645440,C=CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1,0
CHEMBL2431542,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCNCC2)cc1F,1
CHEMBL2152398,CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4127649,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl,1
CHEMBL1215593,CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)C,1
CHEMBL239527,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](C)O2,0
CHEMBL1922141,COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCNCC2)c1,0
CHEMBL570815,COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL3353341,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)[nH]nc3c1)C(=O)N2,1
CHEMBL575090,CCCC(=O)NS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1,1
CHEMBL4576511,N#Cc1ccc2[nH]c(C3CCCCC3)c(C(C[N+](=O)[O-])c3cccs3)c2c1,1
CHEMBL611221,CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21,1
CHEMBL1076337,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)=N2,0
CHEMBL4164969,C=C(C)[C@@H]1CC[C@]2(NCCN3CC4(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
CHEMBL4064282,CNS(=N)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL240598,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL4646793,CCOC(=O)c1cnc2ccc(-c3ccncc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1,0
CHEMBL573294,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(N)(=O)=O)cc3)sc2n1,1
CHEMBL568620,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3(CCC3)CN(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL2047450,CN1CCN(C(=O)c2cc3cc(Cl)cc(N)c3[nH]2)CC1,0
CHEMBL3824213,CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1,1
CHEMBL1779536,Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O,1
CHEMBL3264191,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL1780102,CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL2386161,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1,1
CHEMBL3298837,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1,0
CHEMBL1683881,NCC1(c2ccc(Cl)c(Cl)c2)CCCCCC1,0
CHEMBL1922044,COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1,1
CHEMBL1288054,COc1cccc2c(C(=O)N3CCN4CCCC[C@@H]4C3)cn(CC3CCCCC3)c12,1
CHEMBL1171012,CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL392460,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1,0
CHEMBL4581074,O=C(C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F,0
CHEMBL4646434,CN=S(C)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,1
CHEMBL4216353,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL1076335,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)=N2,0
CHEMBL4446233,CCCN(CCC)Cc1c(C(=O)NN=Cc2ccc(N(CC)CC)cc2O)nnn1-c1nonc1N,1
CHEMBL1684688,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C(C)(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL3298910,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,0
CHEMBL3753890,COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1,0
CHEMBL403067,O=c1c(C2=NS(=O)(=O)c3cc(C4CCCS4(=O)=O)ccc3N2)c(O)c2cccn2n1Cc1ccc(F)cc1,0
CHEMBL4461960,CC(=NNC1=NCCN1)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C,0
CHEMBL4461077,Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2ccnc(O)c12,1
CHEMBL3598112,CC(C)c1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1,0
CHEMBL4444169,[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL1774633,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL2207577,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccc(Cl)cc3)nn2)CC1,0
CHEMBL2333884,NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,0
CHEMBL232604,CCS(=O)(=O)CCCn1c(Cn2c(=O)n(C(F)F)c3ccncc32)nc2ccccc21,0
CHEMBL2165159,Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F,0
CHEMBL1813313,CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1,0
CHEMBL376939,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1c(F)cccc1OC,1
CHEMBL3771316,CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,0
CHEMBL3298336,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccc(C)cc2)cc1,0
CHEMBL1091921,CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1,0
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
CHEMBL1755,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2,1
CHEMBL4642017,CCOP(=O)(OCC)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,1
CHEMBL4217352,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,0
CHEMBL386250,c1ccc(-c2ccsc2)cc1,0
CHEMBL4460082,CS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1,0
CHEMBL225084,COCC[C@H](CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O,0
CHEMBL403156,NCc1c(-c2ccccc2Cl)ccc2ncn(Cc3ccccc3)c12,1
CHEMBL4210426,N=c1c(C(=O)NCCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL3124999,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2NCCCCN)cn1,0
CHEMBL250036,CCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,1
CHEMBL249909,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc[nH]n1,0
CHEMBL243026,O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1CC(F)(F)F,1
CHEMBL2332076,COc1cccc(C(CCO)NC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,0
CHEMBL1222501,Cc1nc(-c2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)cs1,1
CHEMBL1090173,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0
CHEMBL3810291,COc1cccc(C(=O)Nc2ccc(NC(=O)c3cocn3)cc2)c1,0
CHEMBL1828777,CC(C)N1CCN=C1N=C(Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C,0
CHEMBL4213080,CC1C(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)cc2N1C1CCCC1,1
CHEMBL2326201,CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1,1
CHEMBL4217780,COc1cc(NC(C(=O)c2c[nH]c3ccc(CCCO)cc23)c2ccccc2)cc(OC)c1,0
CHEMBL1779532,Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL3827008,CC(O)(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0
CHEMBL2158704,COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1,0
CHEMBL1088914,CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0
CHEMBL3676300,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL4448754,COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1,0
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
CHEMBL4452627,CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O,0
CHEMBL4591563,CC(C)(C(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1,1
CHEMBL1650423,CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL1215021,NC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1,0
CHEMBL2333906,N[C@H](Cc1ccc(F)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL1397,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0
,Oc1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1,0
CHEMBL3287913,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1,0
CHEMBL4567691,CCN(CC)c1ccc(C=NNC(=O)c2cc(C)[nH]n2)c(O)c1,1
CHEMBL4176847,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1,1
CHEMBL470012,Fc1ccc(Nc2ncnc3nc(Nc4ccc(CCN5CCOCC5)cc4)sc23)cc1Cl,1
CHEMBL4164482,CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)nc2)n1)C(C)C,0
CHEMBL269833,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C,1
CHEMBL570805,CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL1935416,CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2,0
CHEMBL2158442,Oc1nc(NCc2cccc3ccccc23)cc(N2CCOCC2)n1,0
CHEMBL3754487,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc(O)o2)cc1,0
CHEMBL3759774,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCC3)cc21,0
CHEMBL4443823,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](c4ccccn4)C3)cc2c1,1
CHEMBL3120292,CNc1nc(NCCCN(C)C)c2sc(-c3cncnc3)cc2n1,0
CHEMBL4435546,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCC3)cc2)CC1,1
CHEMBL3361388,COc1cc2nc(C)c(-c3ccc(C(F)(F)F)cc3C)c(O)c2cc1Cl,0
CHEMBL4469783,O=C(O)[C@H]1CC[C@](O)(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
CHEMBL2018915,COc1ccc2[nH]c(SCc3ccccc3)nc2c1,0
CHEMBL4570209,COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(OC)cc45)C3)c(=O)n3ccccc23)cc1,1
CHEMBL2048293,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1,0
CHEMBL4635139,C/C=C/c1ccccc1C(CCCC)C(=O)c1ccc(OCCN(C)C)cc1,1
CHEMBL3401695,CC(=O)Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
CHEMBL4207805,Cc1ccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc2c1,1
CHEMBL2337469,c1cncc(CN2CCN(c3ccc(-c4nc5ccccc5s4)cc3)CC2)c1,0
CHEMBL4633213,COc1cccc(-c2ccc(COC3CN(C#N)C3)cc2)c1,1
CHEMBL2018916,COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1,1
CHEMBL3752669,O=C(C=Cc1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0
CHEMBL4576616,N#Cc1c(C(F)(F)F)cc(Nc2ccc(OC(F)(F)F)cc2)n2c1nc1ccccc12,0
CHEMBL481863,c1ccc2oc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1,0
CHEMBL3354563,O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1,0
CHEMBL1669566,CCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL1222418,CC(C)N[C@H](C(=O)Nc1cc2ccnc(O)c2cc1Cl)C1CCCCC1,1
CHEMBL61630,CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,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
CHEMBL538867,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL1779539,Cc1c2c(n3c1CCCN1C[C@@H](F)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL4644079,CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,1
CHEMBL390633,O=c1n(Cc2nc3ccccc3n2CCCCCO)c2cnccc2n1C1CC1,1
CHEMBL1289396,CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1,0
CHEMBL567314,N#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,0
CHEMBL3113352,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(C(C)(C)C)cc1,1
CHEMBL4636058,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCC1,1
CHEMBL473393,CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL2349539,Cc1cccc(NC(=O)c2nn(C)c(-c3cc(F)cc(F)c3)c2C)n1,0
CHEMBL2431535,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1F,0
CHEMBL1861979,ON=C(NC1CCCCC1)c1c(F)cccc1F,0
CHEMBL269732,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0
CHEMBL3233031,Cc1cccc(Nc2sc(-c3ccccc3F)cc2C(N)=O)n1,1
CHEMBL2207164,N#CC1(n2cc([C@@H](NC(=O)c3cscn3)C3CCCCC3)nn2)CC1,0
CHEMBL3397076,O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1,0
CHEMBL2035186,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC1,0
CHEMBL2392499,O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1288205,COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12,1
CHEMBL479992,O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2C(F)(F)F)CC1,1
CHEMBL1076326,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)=N2,0
CHEMBL1778599,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(N)=O)o4)cc3)cc21,1
CHEMBL3355174,CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1,0
CHEMBL595483,CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL2322473,O=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(F)cc2F)cc1,0
CHEMBL527071,CC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21,1
CHEMBL4471658,Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1,1
CHEMBL1277885,Cc1cc(-c2ncc(C(=O)c3cccc(O)c3)s2)ccc1O,0
CHEMBL4226897,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1,0
CHEMBL1098752,Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12,0
CHEMBL3400951,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL4645547,CCP(=O)(OC)c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1,0
CHEMBL1813317,CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL238420,CC(C)N=C(NC(=O)C(C)C)NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1,1
CHEMBL4098065,Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cccs3)nn2)CC1,1
CHEMBL65742,N#Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,0
CHEMBL1860484,ON=C(NC1CCCCC1)c1cccnc1,0
CHEMBL3808993,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1COC(=O)C1CC1,1
CHEMBL3623895,Cc1cc(-c2ccc(OC(C)C(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1,0
CHEMBL230072,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1,1
CHEMBL4217991,CCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL4176417,COc1cnc(-c2ccnnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL592742,CS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,1
CHEMBL3827995,C[C@](O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
CHEMBL4446565,N#Cc1cnc(NC(=O)CCCOc2cccc(Cl)c2)s1,1
CHEMBL3125002,CCOc1ncc(-c2ccc(S(C)(=O)=O)cc2)cc1-c1ccc(OC)nc1,0
CHEMBL2315336,Nc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1,1
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
CHEMBL4203952,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(-c5ccccc5)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL4633673,CO[C@H]1CC[C@H](n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N)ncnc32)CC1,0
CHEMBL252597,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)=N2,1
CHEMBL4439447,Cc1ccc(CNS(=O)(=O)c2[nH]c3ccccc3c2C)cc1,1
CHEMBL3814206,CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1,0
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
CHEMBL3617335,CNc1nc(NC(C)(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
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
CHEMBL207028,NC(=O)c1sc(-c2ccccc2)cc1N,1
CHEMBL3337536,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1F,1
CHEMBL558695,C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c(Cl)c2)C[C@H](C)O1,0
CHEMBL1862016,ON=C(NC1CCCCC1)c1ccccc1-c1ccccc1,0
CHEMBL3354560,O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1,0
CHEMBL4648310,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccco1,1
CHEMBL4572598,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)O1,1
CHEMBL4636264,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@@H](O)C1,0
CHEMBL571581,Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12,1
CHEMBL603282,CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21,0
CHEMBL3728724,COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,1
CHEMBL2181621,Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21,0
CHEMBL522675,CN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C,1
CHEMBL3577867,CCNC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,0
CHEMBL402234,CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c1=O,0
CHEMBL452392,Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)n2ncnc2n1,0
CHEMBL257206,CN1CCc2nc(C(=O)NC3CN(C(=O)N(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL4637000,Oc1c2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2nc2cc(F)cc(F)c12,0
CHEMBL1778493,CN1CC[C@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,0
CHEMBL4641474,CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1,0
CHEMBL4171474,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4456471,CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)[nH]n3)cc2)CC1,0
CHEMBL4127446,CS(=O)(=O)c1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H](Cn4ccnc4)c4ccc(Cl)cc4Cl)cc3)o2)cc1Cl,0
CHEMBL4210440,Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1F,1
CHEMBL4214477,COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,0
CHEMBL1684073,Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O,0
CHEMBL404096,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c(O)c2cccn21,0
CHEMBL1222947,C[C@@H]1CN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)C[C@H](C)N1C1CCC1,1
CHEMBL31354,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,1
CHEMBL1092001,Clc1ccc(-c2[nH]nc(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1,0
CHEMBL1922986,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3F)cccc21,1
CHEMBL2181479,COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cn1,0
CHEMBL3398166,COc1cc([C@@]2(O)CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL4291546,O=C(NCc1ccc(F)cc1)c1ccc(N2CC3(C2)CN(S(=O)(=O)c2cccnc2Cl)C3)nn1,1
CHEMBL226403,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,0
CHEMBL453148,CCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0
CHEMBL259649,c1ccc(CNCC2CCC3(CC2)OOC2(CCCCC2)OO3)cc1,0
CHEMBL1780106,COC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL567124,Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12,0
CHEMBL1922984,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3F)cccc21,1
CHEMBL4471451,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4CCC(C)(C)CC4)C3)cc2c1,1
CHEMBL4569227,CCN(CC)CCCOc1ccc2c(O)c3c(Cl)cc(Cl)cc3nc2c1,1
CHEMBL3758288,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21,0
CHEMBL4227743,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1,1
CHEMBL1222664,c1ccc(Cn2nnnc2C(c2ccc3cc[nH]c3c2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL1223158,CN1CCN(Cc2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1,0
CHEMBL602239,CC(C)(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL540229,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL3781832,CC(C)(C)c1ccc(C=NNC(=N)NN=Cc2ccc(C(C)(C)C)cc2)cc1,1
CHEMBL583047,COc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC(F)(F)F)cc2)cc1,1
CHEMBL247341,Cc1c(Cl)cccc1CN(C1CCOCC1)[C@H]1CCNC1,0
CHEMBL3354960,CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL4204689,CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL4207993,CCCCSC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21,0
CHEMBL1209554,CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O,1
CHEMBL1778749,Cn1c(-c2cccc(N)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL1081562,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC3CCCC3)C1=O)=N2,0
CHEMBL1933550,O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21,0
CHEMBL585182,CN(C)Cc1nc(O)c2sc3ccc(-c4ccc(O)cc4)cc3c2n1,0
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
CHEMBL2386154,N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)nc2)nc1,0
CHEMBL1774637,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL487623,CC[C@@]1(C)C(O)=C(C2=NS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL239746,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cc(F)cc(F)c1)O2,1
CHEMBL2012890,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2,1
CHEMBL4634292,CC1CCCCC1NC(=O)NCCc1nnc(-c2ccccc2)n1C,1
CHEMBL4646640,O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccnc2cccnc12,1
CHEMBL1255729,CCc1c(C)nc2cc(OC)c(Cl)cc2c1O,0
CHEMBL4283458,COc1cc2c(=O)n(C3CCN(C)CC3)c3c4cc[nH]c4ncc3c2cc1OC,0
CHEMBL1169998,CC(=O)c1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL1778484,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCOCC3)cc21,0
CHEMBL4466465,CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,1
CHEMBL2426574,CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1,1
CHEMBL2031486,Cc1cc2c(C(=O)NC[C@@H]3[C@H](C)CCCN3C(=O)c3nc(C)sc3-c3ccccc3)cccc2o1,0
CHEMBL2315347,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ccc(F)c12,1
CHEMBL550984,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccccc3)ccc12)C(=O)O,0
CHEMBL258138,CCC(Oc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2)C(N)=O,1
CHEMBL468935,Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1,0
CHEMBL4283424,COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12,0
CHEMBL567165,CC[C@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,0
CHEMBL257557,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC,1
CHEMBL589376,N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,1
CHEMBL2403337,O=c1ncn(Cc2ccc(Br)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL1951055,C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1,0
CHEMBL4129836,Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1,0
CHEMBL257960,CC(C)(C)CCn1nc(CC(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL3298906,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1,0
CHEMBL2147094,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)c(F)c3)C2)o1,0
CHEMBL4279843,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CCC4)c3)cc12,1
CHEMBL3759008,Cc1cc(-c2ccc(CC(=O)Nc3ccc4c(c3)[nH]c3ccccc34)cc2)ccn1,0
CHEMBL436817,N#Cc1cnc2c(Cl)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1,0
CHEMBL601459,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN(C)C)c2)CC(C)(C)c2c1[nH]c1ccccc21,0
CHEMBL460877,Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCCCN)C(=O)O,0
CHEMBL1771000,CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1,0
CHEMBL1922127,COc1cccc(CN(CCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL591430,Cc1cc2nc(N3CCN(Cc4ccccc4)CC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,0
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
CHEMBL245482,Cc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1C,1
CHEMBL3358093,CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1C(C)Sc1nc(N)cc(N)n1,1
CHEMBL4444991,CCN(CC)CCCCCOc1ccc2c(O)c3ccc(Cl)cc3nc2c1,0
CHEMBL4579732,[2H]C(Oc1cc(OC)cc2oc(-c3cn4nc(OC([2H])([2H])[2H])sc4n3)cc12)c1nc(N2CCOCC2)sc1C,1
CHEMBL4637090,Oc1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL1778587,Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL601031,CC(C)N1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1,0
CHEMBL590810,N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1,0
CHEMBL1448,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1
CHEMBL429642,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL4204345,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(F)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL1928269,CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2nn(C3CN(C)C3)c(CC)c2n1,0
CHEMBL3990868,CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
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
CHEMBL401315,CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0
CHEMBL3298834,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-n2cc3c(c2)CCCC3)cc1,1
CHEMBL1642894,CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL1780117,CC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL1778492,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCNC3)cc21,0
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
CHEMBL4092010,O=S1(c2ccc(C(F)(F)F)cc2)=NCCCC1,0
CHEMBL2397483,C[C@](N)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0
CHEMBL3298436,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCCCC2)cc1,1
CHEMBL4591528,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCOCC2)C(=O)CO)c1,0
CHEMBL4576478,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL2207576,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1,1
CHEMBL4473820,CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)[nH]n3)cc2)CC1,0
CHEMBL377928,NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N,1
CHEMBL270643,CNC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2,1
CHEMBL361153,c1cncc(-c2ccsc2)c1,0
CHEMBL564145,CS(=O)(=O)c1ccc(C(CCNC(=O)c2cccnc2)c2ccc(F)cc2)cc1,1
CHEMBL575305,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCC(=O)O)cc3)sc2n1,1
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
CHEMBL1779811,C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC,1
CHEMBL482336,COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,0
CHEMBL2325501,Oc1cc(-c2nnc(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1,0
CHEMBL4212701,Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12,1
CHEMBL3355434,CCN(CC)CCn1c(=N)n(CCCOc2ccc(Cl)cc2Cl)c2ccccc21,1
CHEMBL4590017,Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1,0
CHEMBL555455,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nn(S(=O)(=O)c6ccc(C)cc6)cc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL230418,CCN(C(=O)SCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1
CHEMBL3809896,O=C(Nc1ccn(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c(=O)c1)c1cscn1,0
CHEMBL4644003,Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL3758372,CC(CCCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL207478,CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1,0
CHEMBL4129304,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1ccccc1,1
CHEMBL1092403,CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,0
CHEMBL4225886,COc1cc2ccc(C#N)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2c1OCC2,1
CHEMBL1774636,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,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
CHEMBL521057,CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)[C@@H]1C(C)(C)C,0
CHEMBL2012793,Cc1cc(C=CC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O,0
CHEMBL3809367,Cc1ccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)cc1,0
CHEMBL258237,CCN(CC)CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2,0
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)CC1,1
CHEMBL4558196,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CCN(c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1,1
CHEMBL4213548,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cccc(OCCOC)c4C)c3c2)cc1,0
CHEMBL2181298,Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1,0
CHEMBL260083,CC(C)CCn1nc(CCC(F)(F)F)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL3216673,CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21,1
CHEMBL4515207,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL563849,N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1,0
CHEMBL1092074,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1,0
CHEMBL3354551,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCSCC2)no1,1
CHEMBL569628,COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL253217,Cc1ccc(-c2nn(CC3CCC3)c(=O)c(C3=NS(=O)(=O)c4cc(OCC(N)=O)ccc4N3)c2O)s1,0
CHEMBL1223081,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(N3CCCC3)CC2)cc1,0
CHEMBL246970,NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1,0
CHEMBL4160252,COc1cnc(-c2cncc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL1221429,CNC(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,0
CHEMBL3758351,COc1cc(CO)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1,0
CHEMBL4276822,O=C(N[C@@H](Cn1ccnc1)c1c(F)cc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL4580654,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(F)(F)CC4)C3)cc2c1,1
CHEMBL3827141,CCCCc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1,0
CHEMBL1933651,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1,1
CHEMBL4587165,CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O,0
CHEMBL594176,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cc(Cl)cc(S(C)(=O)=O)c2)c1,0
CHEMBL1780100,Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nc(C)no3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1,1
CHEMBL2207591,N#CC1(n2cc([C@@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C3CCCCC3)nn2)CC1,0
CHEMBL4642666,Oc1c2ccc(Nc3ccc(OC(F)(F)F)cc3)cc2nc2cc(Cl)cc(Cl)c12,0
CHEMBL2332064,COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(C)C)c1,1
CHEMBL4208025,Fc1cccc(-n2cnc3c(NCc4ccccc4F)nc(N4CCOCC4)nc32)c1,1
CHEMBL477798,CC(C)CCn1nc(N(C)C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL1922133,COc1cccc(CN(C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)C2CC2)c1,1
CHEMBL4526673,Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N,0
CHEMBL4471433,FC(F)(F)CC(c1ccco1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL4634455,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC1,0
CHEMBL2407271,CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1,0
CHEMBL4572464,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL2012898,Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2,0
CHEMBL4576511,N#Cc1ccc2[nH]c(-c3ccccc3)c(C(C[N+](=O)[O-])c3cccs3)c2c1,0
CHEMBL1774625,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1650428,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O,0
CHEMBL4577852,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@H]1c1cccc(O)c1,0
CHEMBL3120427,CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1,1
CHEMBL1783736,Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)nc1,0
CHEMBL4649822,COc1ccc(S(=O)(=O)Nc2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,0
CHEMBL4643934,O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCC(O)CC1,0
CHEMBL4280997,COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OC1CCCC1,1
CHEMBL510515,O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1,1
CHEMBL1079587,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21,0
CHEMBL401769,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N4CCCS4(=O)=O)ccc3N2)c1=O,1
CHEMBL2012791,COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C=CC#N)cc1C,0
CHEMBL4639469,COc1ccc(-c2coc(Nc3ccc(C)cc3)n2)cc1,1
CHEMBL1684195,Oc1nc(C2=Cc3ccccc3OC2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL4459270,CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1,0
CHEMBL4162305,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(O)n3)c(F)c2)o1)C(C)C,0
CHEMBL4435280,CC(C)[C@H]1CC[C@@H](N2CCC(n3ccc4ccccc43)CC2)CC1,1
CHEMBL4212538,Cc1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C,1
CHEMBL4176670,C=C(C)[C@@H]1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CS4(=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
CHEMBL175691,Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,0
CHEMBL263139,CCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,0
CHEMBL519123,O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1,1
CHEMBL602061,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4639535,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCCC1,0
CHEMBL2315364,O=C(Nc1nn[nH]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL3124980,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1,0
CHEMBL2035815,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(C(F)(F)F)nn3C)c(Cl)c2)n1,0
CHEMBL1774634,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL4227669,CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,0
CHEMBL2312299,Cc1cccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1,1
CHEMBL2181331,C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1,0
CHEMBL4175981,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL63560,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,0
CHEMBL3120288,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(N4CCNCC4)cc3)cc2n1,0
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
CHEMBL4228130,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12,0
CHEMBL3358920,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,0
CHEMBL2386146,CC(C)(CO)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL508975,Cc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)oc2c1,0
CHEMBL2062804,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,0
CHEMBL2322491,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CO)c3)cc2)cc1,1
CHEMBL601434,CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4162336,COc1cnc(-c2nccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL4441123,Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1,1
CHEMBL3113356,CSc1nc2ccccn2/c(=N\C(C)=O)c1S(=O)(=O)c1ccccc1,0
CHEMBL595222,CS(=O)(=O)c1cccc(Oc2cccc(-n3cnc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL1778592,Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL4560909,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)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
CHEMBL4638708,CCP(=O)(OC)c1ccc2nc(-c3ccc4ncccc4c3)oc2c1,0
CHEMBL1684224,COc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)cc(OCCN(C)C)c3n1)CO2,0
CHEMBL1684047,CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL4544767,Cc1ccc2c(C(c3ccccc3)C(C#N)C#N)c(-c3ccccc3)[nH]c2c1,0
CHEMBL376488,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,0
CHEMBL3259906,Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1,0
CHEMBL108438,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1,1
CHEMBL2403893,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL1813316,CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL1780107,COC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1,0
CHEMBL2431538,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C=Cc2ccc(Cl)cc2)cc1F,0
CHEMBL3526575,COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC,0
CHEMBL4208095,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL4540750,Nc1ncccc1-c1cc(Cc2ccc(Cc3ccc(F)o3)cc2)no1,1
CHEMBL4211391,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1,1
CHEMBL4635723,Oc1c2cc(Nc3cccc(OC(F)(F)F)c3)ccc2nc2cc(Cl)cc(Cl)c12,0
CHEMBL1778491,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@]3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCNC3)cc21,0
CHEMBL2431628,COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1,1
CHEMBL4449272,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccc(F)cc4)C3)cc2c1,1
CHEMBL3818643,CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O,1
CHEMBL4160874,COc1cnc(-c2cccnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
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
CHEMBL4646341,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1cc-2ccn1,1
CHEMBL3113349,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(F)cc1,1
CHEMBL2332073,COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1
CHEMBL4127633,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cccc(-c4ccccn4)c3)o2)cc1,0
CHEMBL4548515,CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1,0
CHEMBL4549436,N#Cc1cnc(NC(=O)CCCOc2ccccc2)s1,1
CHEMBL2041979,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(F)nc3)c2)cc1,0
CHEMBL1098245,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCO)cc5)cc4)nc32)CC1,1
CHEMBL393218,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL1779370,COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1,0
CHEMBL2315369,O=C(Nc1nccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL3990213,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1,0
CHEMBL3401705,Clc1ccc2c(NCCNCc3ccc(-c4ccnc(Cl)n4)s3)ccnc2c1,1
CHEMBL399451,CCC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,0
CHEMBL3759768,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21,0
CHEMBL2018903,CCCCSc1nc2cc(OC)ccc2[nH]1,1
CHEMBL402191,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(CS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL594994,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL3288122,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1C,0
CHEMBL375131,FC(F)(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL567779,CC(C)CC[C@@H]1CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL2403340,O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL516439,O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F,0
CHEMBL1835218,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O,1
CHEMBL1684705,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL4211301,Fc1cccc(-n2cnc3c(NCc4nc5ccccc5s4)nc(N4CCOCC4)nc32)c1,1
CHEMBL1650429,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2cccnc2)c1=O,0
CHEMBL4558868,O=C(Oc1cncc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL4530525,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1nc-2c[nH]1,0
CHEMBL2392482,CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL2029988,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,0
CHEMBL2041992,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1,0
CHEMBL3603868,CC(C)N(C(=O)n1cnc(S[C@@H]2C[C@H]3CC[C@@H]2C3)n1)C(C)C,1
CHEMBL3421834,CC(=NCCc1ccncc1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL4647667,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
CHEMBL1553629,CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,0
CHEMBL1641798,CC(C)(C)c1ccc(NC(=O)Nc2ccc3[nH]ncc3c2)s1,0
CHEMBL4648719,CCP(=O)(OC)c1ccc2nc(/C=C/c3ccccc3)oc2c1,0
CHEMBL254164,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C4CCCS4(=O)=O)ccc3N2)c1=O,1
CHEMBL4634565,CCOP(=O)(O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0
CHEMBL4576072,COC(=O)CNP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1cccc2ccccc12,1
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
CHEMBL2442702,CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)nc3)n2)cn1,1
CHEMBL2314287,Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)cn1,0
CHEMBL1824019,O=C(NCC1(O)CCCCCC1)c1cc(-c2c[nH]cn2)ccc1Cl,0
CHEMBL3235778,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2c(Cl)cccc21,0
CHEMBL549772,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-n2cncn2)cc1Cl,1
CHEMBL246782,NC1CN(c2cc(-c3ccccc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL476954,CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1,0
CHEMBL603278,CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21,0
CHEMBL263137,COCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,0
CHEMBL1862694,ON=C(NC1CCCCC1)c1ccc(F)cc1,0
CHEMBL193836,CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL4160609,CCOc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1,1
CHEMBL3633321,O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,0
CHEMBL2387142,CC(C)c1nccn1-c1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1,1
CHEMBL1859333,CCCCCC(C)NCc1coc(-c2ccc(OC(C)C)cc2)n1,0
CHEMBL3354557,O=C(Nc1cc(C2CCCC2)no1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1,0
CHEMBL4175967,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL1222946,C[C@@H]1CN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CCN1C1CCC1,1
CHEMBL2179512,Cc1noc(-c2ccc3c(c2)c2c(n3CCCS(=O)(=O)c3cc(F)cc(F)c3)CCCC2)n1,1
CHEMBL1088332,N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O,1
CHEMBL512660,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL3259905,Cc1ccc2c(-c3cccc4cccnc34)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1,0
CHEMBL3264187,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL522553,Cn1nnc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1,1
CHEMBL4519976,CCC(CC)CN(CCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,1
CHEMBL230315,CCN(C(=O)NCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1
CHEMBL3259948,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1F,1
CHEMBL379302,O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1,0
CHEMBL2207161,N#CC1(n2cc([C@@H](NC(=O)c3ccns3)C3CCCCC3)nn2)CC1,1
CHEMBL3353868,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)no1,1
CHEMBL3751855,CCOC(C(=O)Nc1ccc(Cl)cc1Cl)c1cnc2ccccc2c1,0
CHEMBL3287188,CC(=O)N1CCc2cc(-c3cnccc3C)ccc21,1
CHEMBL2041988,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1,0
CHEMBL256625,Cc1ccccc1-c1ccc2ncn(C)c2c1CN,0
CHEMBL585889,CC(C)(C)CC[C@]1(C)CN(C2CC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL573071,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccs4)cc3)sc2n1,1
CHEMBL3112908,Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3ccc(C)nc3c2O)c1,0
CHEMBL4202403,Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1,0
CHEMBL4641907,CCn1c(CCCNC(=O)NC2CCOCC2)nnc1C1CC1,0
CHEMBL4577940,N#Cc1c(C(F)(F)F)cc(NCc2ccc(F)cc2)n2c1nc1cc(Cl)c(Cl)cc12,0
CHEMBL575096,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4nccn4C)cc3)sc2n1,1
CHEMBL2431652,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1,1
CHEMBL655,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,1
CHEMBL4170377,C=C(C)[C@@H]1CC[C@]2(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
CHEMBL2152402,CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4216026,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)ccc4C)c3c2)cc1,0
CHEMBL555663,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL4517405,C[C@](O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
CHEMBL1336,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,0
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
CHEMBL4644444,O=P1(c2ccc(C(F)(F)F)cc2)CCNCC1,0
CHEMBL1650422,C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL4177477,COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0
CHEMBL568634,CC(C)(C)[C@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,0
CHEMBL45,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0
CHEMBL3672387,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12,0
CHEMBL2047451,Cc1cc(Cl)cc2cc(C(=O)N3CCNCC3)[nH]c12,0
CHEMBL4553690,CCN(CC)CCOc1ccc2c(O)c3ccc(F)cc3nc2c1,0
CHEMBL1778497,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(CCC(=O)O)cc3)cc21,0
CHEMBL2181478,COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1,0
CHEMBL594367,CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL4438385,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0
CHEMBL437589,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C#N)ccc3N2)c1=O,1
CHEMBL605196,O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL4172793,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(F)cnc-2c1O,0
CHEMBL2018907,CCCCCCSc1nc2cc(OC)ccc2[nH]1,1
CHEMBL499248,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4cccc(F)c4)[C@H]21)C3(C)C,0
CHEMBL4449359,Cc1cc(-c2ncccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F,0
CHEMBL4645216,O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1,0
CHEMBL2431540,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F,1
CHEMBL4209206,Clc1cc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl,1
CHEMBL2041981,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(CO)nc3)c2)cc1,0
CHEMBL1276195,CC(C)CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,1
CHEMBL3809486,CCNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C,0
CHEMBL4206318,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1,0
CHEMBL207900,O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],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
CHEMBL2207557,CC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1,0
CHEMBL3598113,CC(C)c1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1,0
CHEMBL2431051,CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,0
CHEMBL4538831,Nc1ncccc1-c1cc(Cc2ccc(Oc3cccc(F)c3)nc2)no1,0
CHEMBL552153,CO/N=C1\CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,0
CHEMBL2205593,O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F,1
CHEMBL2177819,Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1,0
CHEMBL3760084,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)(C)C)cc21,0
CHEMBL1643368,Nc1nccc2cc(O[C@H]3CCCNC3)ccc12,0
CHEMBL1828765,CC(C)(C)Cn1ccnc1N=C(Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C,1
CHEMBL3580756,COC(=O)Nc1ccc(-c2[nH]c([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,0
CHEMBL1222434,CN1CCN(c2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1,1
CHEMBL4642922,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cccs1,1
CHEMBL2431533,N#Cc1cccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)c1,1
CHEMBL4533432,CC1(C(=O)NCCSc2nonc2C(=NO)Nc2ccc(F)c(C(F)F)c2)CCN1,0
CHEMBL4218709,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL4173133,CCc1ccncc1-c1ccc(CN)o1,0
CHEMBL2181088,Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2,0
CHEMBL2011137,CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,0
CHEMBL2431547,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)cc2)cc1F,1
CHEMBL1835136,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(C)C4)n3)cc2)C1=O,1
CHEMBL1835126,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1,0
CHEMBL2397487,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC[C@H]1c1ccccc1,0
CHEMBL4530295,O=C(Nc1ccc(F)c(-c2nc3cc(-c4cc(F)cc(F)c4)cnc3[nH]2)c1)N1CCCC1,1
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
CHEMBL4129018,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,0
CHEMBL1650411,COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL255769,Cn1cnc2ccc(-c3ccccc3)c(CN)c21,0
CHEMBL1778499,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21,1
CHEMBL399836,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CC3)c1=O)=N2,1
CHEMBL1303766,CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1,0
CHEMBL2349553,Cc1ccnc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)c1,0
CHEMBL4546925,CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,0
CHEMBL2386148,CC(C)(C(=O)O)c1ccc(-c2ccc(C#N)cn2)cc1,0
CHEMBL595454,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(C)C)c2)ccc1Cl,1
CHEMBL3770307,Cc1n[nH]c(C)c1CCn1c(C)nc2c([N+](=O)[O-])c(Cl)c(Cl)cc21,1
CHEMBL3809042,COc1cccc(C(=O)Nc2ccc(NC(=O)c3cscn3)cc2)c1,1
CHEMBL4165184,CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)cc2)cc1,1
CHEMBL2315343,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc[nH]n3)ccc(F)c12,0
CHEMBL231443,C=CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1
CHEMBL597213,Cc1cc2nc(N3CCN(CCO)CC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,0
CHEMBL105592,CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1,0
CHEMBL2375371,O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F,1
CHEMBL390129,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC,1
CHEMBL83,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0
CHEMBL4287639,Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3cncs3)nn2)CC1,1
CHEMBL567166,CC(C)CC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL1076280,COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)ccc1F,0
CHEMBL563901,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCC1)Cc1cc(F)c(F)cc1F,0
CHEMBL247733,Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C,0
CHEMBL3617209,CCC(C)NC(=O)c1nc(-c2cccs2)nc(O)c1O,0
CHEMBL478017,CC(C)CCn1nc(N2CCCC2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL589067,O=C(c1cccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1
CHEMBL3400948,O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1,1
CHEMBL245687,c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1,0
CHEMBL568378,C[C@@]1(CCC2CC2)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL2386155,CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)nc2)cc1,0
CHEMBL4542767,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3ccc(O)cc3)CCC[C@]12C,0
CHEMBL4128885,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1,0
CHEMBL3827839,C=C(C)[C@@H]1CC[C@]2(CNCCN(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
CHEMBL1092072,CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1,0
CHEMBL2315331,Cc1n[nH]c(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1,1
CHEMBL2325503,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,0
CHEMBL573668,Cc1nn(CCO)c(C(C)C)c1Cc1cc(Cl)cc(Cl)c1,1
CHEMBL591578,CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1,1
CHEMBL4514379,N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12,1
CHEMBL1344437,N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL2403894,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2181485,COc1ccc(-c2cc(-c3ccc(C(=O)NCCN4CCCC4)cc3)cnc2N)cn1,0
CHEMBL2346726,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)n1,0
CHEMBL4468894,[2H]C([2H])([2H])Oc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC([2H])([2H])[2H])sc4n3)oc2c1,1
CHEMBL3114828,Cn1cc(CCN)c2c1C(=O)C1=NC=CS(=O)(=O)C1=C2O,0
CHEMBL2152419,c1cc2c(ncc3ncn([C@H]4CC[C@H](NCC5CC5)CC4)c32)[nH]1,0
CHEMBL3216526,CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12,0
CHEMBL1084653,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1ccc(Br)cc1,0
CHEMBL2429885,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1,1
CHEMBL2030016,Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1O,0
CHEMBL273208,CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1,0
CHEMBL4174663,CCc1ncc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)s1,1
CHEMBL2431643,O=C(Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL2178676,CS(=O)(=O)N1CCc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21,1
CHEMBL4457944,C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,0
CHEMBL3354555,CC1(c2cc(NC(=O)[C@@H]3CCCCN3C(=O)N3CCS(=O)(=O)CC3)on2)CC1,0
CHEMBL1835129,CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL479607,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1,0
CHEMBL2152396,CC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,1
CHEMBL474429,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1OCCCN1CCCCC1,0
CHEMBL2152422,CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL2152405,CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1829485,C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C,0
CHEMBL255239,CC(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL2152407,CC1(n2cnc3cnc4[nH]ccc4c32)CCNCC1,0
CHEMBL481684,COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,1
CHEMBL3780064,CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(N)c1,0
CHEMBL401796,COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC,0
CHEMBL1641801,COCCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1,0
CHEMBL240538,Cc1c(O)oc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C,1
CHEMBL4127782,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1ccc(C)cc1,1
CHEMBL249868,CCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0
CHEMBL3785560,Oc1ccc(Cl)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2,1
CHEMBL2322481,O=S(=O)(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1cccc(CO)c1,0
CHEMBL471361,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL4204610,CCN(CC(C)C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL4206507,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC2CCCC2)s1,1
CHEMBL568421,CC[C@@]1(C)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL4161819,CCc1ccncc1-c1ccc(CN)s1,0
CHEMBL482310,CN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,0
CHEMBL3805692,NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1,0
CHEMBL540716,CC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,0
CHEMBL1762279,Cc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1,1
CHEMBL1076292,COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3C4CCC(CC4)[C@@H]32)c1,0
CHEMBL1933347,COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1,0
CHEMBL4169403,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)cnc-2c1O,0
CHEMBL253960,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn21,1
CHEMBL3218665,CCc1nc(C)n(CC)c1Oc1cc(C#N)cc(C#N)c1,0
CHEMBL3600817,CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
CHEMBL1928272,CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)nc(O)c2nn1CCN1CCOCC1,0
CHEMBL1095715,CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1,0
CHEMBL255590,NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,0
CHEMBL1288144,COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@@H]3C)cn(CC3CCCCC3)c12,1
CHEMBL553338,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL1093007,OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,0
CHEMBL3398175,COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
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
CHEMBL567509,CCc1nn(CCN)c(CC)c1Oc1cc(C#N)cc(C#N)c1,0
CHEMBL1683900,NCC1(c2ccc3ccccc3c2)CCCCC1,0
CHEMBL2207545,N#CC1(n2cc([C@@H](NC(=O)c3cocn3)C3CCCCC3)nn2)CC1,0
CHEMBL1289614,CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1,0
CHEMBL507361,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL2420616,Cn1nc(-c2ccc(OC(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,0
CHEMBL4640111,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL4169495,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)(C)C,1
CHEMBL4456717,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)CC3Cc3ccccc3)cc2c1,0
CHEMBL4646121,CC1(C)COP(=O)(c2ccc(C(F)(F)F)cc2)OC1,0
CHEMBL3823832,Cc1sc2ccccc2c1[C@@H]1C=CN=CN1,0
CHEMBL2420615,CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)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
CHEMBL495407,O=C(NC1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1
CHEMBL2147101,O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cn1,0
CHEMBL1957266,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,1
CHEMBL1684691,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL592445,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,0
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
CHEMBL446752,COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1,0
CHEMBL4584949,Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21,0
CHEMBL3298342,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccncc2)cc1,1
CHEMBL2057574,CC(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1
CHEMBL3600816,CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
CHEMBL4174712,Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,1
CHEMBL430224,CC(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2,1
CHEMBL572153,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)cc2)cc1,1
CHEMBL2035053,Cc1cnc2nc1-c1ccnc(c1)OCCC=CCOCc1cc(ccc1OCCN1CCCC1)N2,0
CHEMBL2207549,N#CC1(n2cc([C@@H](NC(=O)c3cn4ccccc4n3)C3CCCCC3)nn2)CC1,0
CHEMBL2376562,Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1,1
CHEMBL4528173,COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4o3)C[C@@H]2CCc2ccccc2)c1,1
CHEMBL1835134,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1,1
CHEMBL1650435,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O,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
CHEMBL4284146,OC[C@@H](NCCc1ccc(O)cc1)c1ccc(O)c2nc(O)ccc12,0
CHEMBL1684069,C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1,0
CHEMBL1209624,CC(C)CC1n2cncc2CN(C2(c3ccc(Cl)cc3)CC2)S1(=O)=O,1
CHEMBL245747,NC1CN(C(=O)NCc2cccc(F)c2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4473034,N#CCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL4440522,CCn1ccc2c3c(O)cc(-c4ccccc4F)nc3ccc21,1
CHEMBL3353347,CN(C)Cc1ccc(C=Cc2[nH]nc3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1,0
CHEMBL3800117,N#Cc1cccc(C(=O)NCCc2nc(-c3cccc(F)c3)cs2)c1,0
CHEMBL492719,Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1,0
CHEMBL1400,CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1,0
CHEMBL4128554,N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1,1
CHEMBL453311,Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1,1
CHEMBL2431544,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1,1
CHEMBL583204,C[C@]1(CC2CC2)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL4642751,N#Cc1ccnc(Oc2nn([C@H]3C[C@@H](O)C3)c3ncnc(N)c23)c1,0
CHEMBL571952,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(OC(C)C)cc2)cc1,1
CHEMBL2313182,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cnccc34)CC2)c(C)c1,0
CHEMBL2386157,CC(C)(C)c1ccc(C(=O)Nc2ccc(C#N)nc2)cc1,0
CHEMBL1684706,CC(OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F,1
CHEMBL3235781,Cc1ccc2c(c1)n(CCOc1ccc(Cl)cc1)c(=N)n2C,0
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
CHEMBL4289972,O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O,1
CHEMBL2337466,c1cncc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1,0
CHEMBL2206291,CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1,0
CHEMBL4225620,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccncc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1,1
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
CHEMBL575302,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)C)cc3)sc2n1,1
CHEMBL403203,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NC(=O)C4CC4)ccc3N2)c1=O,1
CHEMBL2346720,Cc1c(C(=O)Nc2ccnc(F)c2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL476559,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(N3CCCC3)nn(CCC3CC3)c1=O)=N2,1
CHEMBL4649093,Oc1c2cc(Nc3ccccc3OC(F)(F)F)ccc2nc2cc(F)cc(F)c12,0
CHEMBL1684713,CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1,1
CHEMBL2013045,CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL1673010,CC(C)N1C(=O)C(=O)N=C1NC(=NOC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL1650426,C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL485944,CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL1088255,COc1cccc(CNCCCNc2ccnc3cc(Cl)ccc23)c1O,0
CHEMBL541214,O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,0
CHEMBL1762290,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1,1
CHEMBL473464,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL3125005,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N)cn1,0
CHEMBL249291,O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1ccc(O)cc1,1
CHEMBL258059,CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2,1
CHEMBL4128210,Cc1cccc(CSc2cc(Cl)c(C)cc2S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c1,0
CHEMBL1684055,CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1,0
CHEMBL3408850,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)cnc1C=CC(=O)O,0
CHEMBL3629567,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL1289283,O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,0
CHEMBL1765205,O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3,1
CHEMBL567278,N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F,0
CHEMBL145304,CSc1nc2c3ccccc3ccn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL1681819,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)(C(C)C)C1,0
CHEMBL2035183,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC1,0
CHEMBL1813478,CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1,1
CHEMBL4207524,COc1cc2ccc3cc2cc1OCCCN(C1CC1)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1,0
CHEMBL4513685,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4CCC(Cc5ccccc5)CC4)C3)cc2c1,0
CHEMBL4589999,COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)[C@H](C)C2)cc1,1
CHEMBL207987,NC(=O)c1nc(-c2ccccc2)oc1N,0
CHEMBL4449097,O=C(c1ccc2[nH]ccc2c1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1,1
CHEMBL201556,[2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(O)c1)C([2H])([2H])[2H],0
CHEMBL3121284,COc1ccc(Cl)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,1
CHEMBL2312343,COc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1,1
CHEMBL1076420,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3Cl)C1=O)=N2,0
CHEMBL2012895,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2,0
CHEMBL1828787,CC(C)C(=O)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1,1
CHEMBL2178691,CCS(=O)(=O)N1CCc2cc(C(=O)CSc3ccc4c(c3)OCCCO4)ccc21,1
CHEMBL2431649,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1,1
CHEMBL386772,O=C(O)Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1,1
CHEMBL1808985,CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL257959,CC(C)=Cc1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1
CHEMBL595012,CC(C)Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL4463910,C=CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,1
CHEMBL3633354,Fc1ccc(-c2nccc3ccc(-c4ccc5[nH]ccc5c4)cc23)cc1,0
CHEMBL1082684,O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1,0
CHEMBL2207162,N#CC1(n2cc([C@@H](NC(=O)c3ccncc3)C3CCCCC3)nn2)CC1,1
CHEMBL2431658,O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1F,1
CHEMBL2387435,COc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1,0
CHEMBL3288123,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC,0
CHEMBL4169194,O=C(N[C@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
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
CHEMBL551553,CC1=C2C[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL4647469,CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1,0
CHEMBL2333882,CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,1
CHEMBL1813475,Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl,0
CHEMBL393364,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(Cl)c1)O2,0
CHEMBL3410056,COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1,1
CHEMBL4165895,NCc1ccc(-c2cnccc2-c2cccnc2)o1,0
CHEMBL1762292,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1,1
CHEMBL2322462,Cc1c(CO)cccc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1,1
CHEMBL252397,CCC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,1
CHEMBL494947,Clc1cccc(COc2cncc(N3CCNCC3)n2)c1,1
CHEMBL1922143,COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1,1
CHEMBL4471877,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL241458,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL594062,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(Cc4ccc(F)cc4)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL3759895,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21,0
CHEMBL210188,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(C)o1,0
CHEMBL1098831,CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL215134,NCc1ccc(-c2ccccc2)s1,0
CHEMBL498375,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCN3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL2207575,N#CC1(n2cc([C@H](CC3CCCCC3)NC(=O)c3ccsc3)nn2)CC1,1
CHEMBL1836037,Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1,1
CHEMBL4159992,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL378471,O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1,0
CHEMBL259781,CC(C)CCn1nc(-c2cc[nH]c2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL1779371,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1,0
CHEMBL1083747,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1cccc(Br)c1,0
CHEMBL4532218,CCCN(CCC)CCCOc1ccc2c(O)c3c(F)cc(F)cc3nc2c1,0
CHEMBL4165359,CC(C)S(=O)(=O)c1ccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)cc1,0
CHEMBL1935114,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1,0
CHEMBL4177000,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCCO2,0
CHEMBL3407652,CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccc(C(C)C)cc1,1
CHEMBL254987,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1,1
CHEMBL2315345,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncon3)ccc(F)c12,1
CHEMBL4217112,Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1,1
CHEMBL3676167,COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL2403632,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3nccs3)nc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL2403891,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL379024,COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2,1
CHEMBL2431646,COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1,1
CHEMBL4227540,COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1,1
CHEMBL571000,O=CNCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,0
CHEMBL4168390,C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(S(=O)(=O)CC)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
CHEMBL2424780,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,0
CHEMBL1861940,CCCCc1ccc(-c2nc(CNC3CC(C)CC(C)(C)C3)co2)cc1,0
CHEMBL3759199,COc1cccc(OC)c1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1,0
CHEMBL179669,Cc1ccsc1-c1cccnc1,0
CHEMBL2387427,COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1,0
CHEMBL2012896,Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2,1
CHEMBL223338,NC(=O)c1nc(-c2cccs2)nc(O)c1O,0
CHEMBL210537,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1,0
CHEMBL3358097,COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O,0
CHEMBL2163631,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC,0
CHEMBL2431629,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1Cl,1
CHEMBL3398168,COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,0
CHEMBL2407260,CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)nc2)CC1,0
CHEMBL568575,CCc1nn(CCO)c(CC)c1Oc1cc(C)cc(C#N)c1,1
CHEMBL4439495,O=C(Nc1ccc(F)c(-c2nc3cc(-c4cccnc4F)cnc3[nH]2)c1)N1CC[C@@H](F)C1,0
CHEMBL2152414,N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4443232,CCOc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1,0
CHEMBL1684219,COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2,1
CHEMBL4209981,O=[N+]([O-])c1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1,0
CHEMBL1778606,Cn1c(C(=O)O)cc2cc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)ccc21,1
CHEMBL4208670,CCC(C)OC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,0
CHEMBL2387137,CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O,1
CHEMBL2403225,COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2ccc(F)cc2F)c1C(F)(F)F,0
CHEMBL4168131,CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL1289395,Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCNC2,0
CHEMBL179704,Cc1cscc1-c1cccnc1,0
CHEMBL3288125,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)c(F)c3)CC2)nc1C,0
CHEMBL1778742,Cn1c(-c2cccnc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL2346732,Cc1nc(C(=O)Nc2cccc(C(F)(F)F)n2)c(C)n1-c1ccc(F)cc1,0
CHEMBL2181497,COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cnc2N)cn1,0
CHEMBL2392498,N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1778501,Cn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21,1
CHEMBL206278,C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21,1
CHEMBL549756,Cc1ccc(OC(=O)Nc2ccc3c(c2)sc2cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1,0
CHEMBL2392492,CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1,0
CHEMBL3799714,O=C(NCCc1nc(-c2ccccc2)cs1)c1ccccc1F,0
CHEMBL4472705,CCCN(CCC)CCOc1ccc2c(O)c3c(Cl)cc(OC)cc3nc2c1,1
CHEMBL594025,Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)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
CHEMBL2035823,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccn3)c(Cl)c2)n1,0
CHEMBL4455349,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1,1
CHEMBL2035827,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1,1
CHEMBL572933,CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12,0
CHEMBL1828770,CC(C)(C)n1ccnc1N=C(N)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL4203641,Oc1nc2ccc(Cl)cc2n1C1CCN(Cc2ccccc2Cl)CC1,1
CHEMBL4165153,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1,0
CHEMBL3124982,Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)nc1-c1ccc(C(F)(F)F)nc1,0
CHEMBL4215828,CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL2431645,O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL2041994,Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)c2cccnc12,0
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)O1,1
CHEMBL1922026,COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1,0
CHEMBL1169813,CC(=O)n1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1C,1
CHEMBL3289423,CC(CN(C)C)NC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,0
CHEMBL3759496,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21,0
CHEMBL1778591,Cn1c(-c2nccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL1933536,O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21,0
CHEMBL1684205,O=C(c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2)C1CC1,0
CHEMBL1098246,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCCC6)cc5)cc4)nc32)CC1,0
CHEMBL4214440,CC(=NN=C(N)N)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C,0
CHEMBL4575462,CC(C)COC(=O)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O,1
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
CHEMBL3355642,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnn(C)c5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4646039,CCP(=O)(OC)c1ccc2oc(-c3cccc(F)c3)nc2c1,0
CHEMBL1170802,CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1,1
CHEMBL230187,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1,1
CHEMBL3121278,CCOc1ccc(Nc2nc(-c3c(C)nc4sccn34)cs2)cc1,1
CHEMBL591483,O=C(O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL208948,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc(OC)c1O,0
CHEMBL4526274,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,1
CHEMBL563766,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL253032,Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1,0
CHEMBL464555,CNC1(c2ccc(N3CCc4c(C(N)=O)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1,0
CHEMBL2408323,O=C(Nc1ccc(F)c(-c2nc3ncccc3o2)c1)c1ccoc1,1
CHEMBL3408951,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc([C@H](C)N5CCOCC5)cc4)[nH]nc3c1)C(=O)N2C,0
CHEMBL2335990,CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)N=C1C,0
CHEMBL461939,O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1,0
CHEMBL567371,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)CC3(CCCC3)N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL3754262,NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1,0
CHEMBL3746984,N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,1
CHEMBL494787,O=C(Nc1cccc2ccccc12)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1
CHEMBL590587,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21,0
CHEMBL2158436,Oc1cc(N2CCOCC2)nc(NCc2cccc3ccccc23)n1,0
CHEMBL3337535,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1F,1
CHEMBL1673007,CON=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL600415,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL569655,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H](Cc3ccc(F)cc3)CN(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL3633556,CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,1
CHEMBL3747513,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,1
CHEMBL3113357,CSc1nc2ccccn2c(=O)c1S(=O)(=O)c1ccccc1,0
CHEMBL3754555,O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cc3ccccc3n2)n1,0
CHEMBL1778748,Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(C=CC(=O)O)cc4)cc3n2C)cn1,0
CHEMBL250041,CCCCCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0
CHEMBL1684060,Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O,0
CHEMBL17157,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,1
CHEMBL4089185,CC[C@@H]1CCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O,0
CHEMBL2322477,O=S(=O)(Nc1ccc(CO)c(CO)c1)c1ccc(-c2ccc(F)cc2F)cc1,1
CHEMBL387833,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC,1
CHEMBL3408867,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCCC2)cnc1C=CC(=O)O,0
CHEMBL2035814,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1,0
CHEMBL4442726,Cc1cc(C=CC#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12,0
CHEMBL3298337,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C)cc2)cc1,1
CHEMBL2207150,N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(N)=O)cc3)C3CCCCC3)nn2)CC1,0
CHEMBL3259944,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(F)c2)cc1F,1
CHEMBL4634377,COc1cc2nc3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(O)c2cc1Cl,0
CHEMBL1684229,COc1cccc(OCc2nc(O)c3cc(-c4cn[nH]c4)cc(OC)c3n2)c1,0
CHEMBL1922126,COc1cccc(CN(CCCN(C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL556234,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c2ccc(F)cc2)cc1,0
CHEMBL3357889,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCc1ccccc1,0
CHEMBL4520763,Cc1cc(C=CC#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2sccc12,1
CHEMBL393168,Fc1ccccc1-c1nc(COc2ccc3c(c2)C(N2CCN(C4CCCC4)CC2)CC3)no1,1
CHEMBL4515160,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1,1
CHEMBL3352845,CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1,0
CHEMBL378093,Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12,0
CHEMBL401931,Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1,0
CHEMBL3577877,CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1,1
CHEMBL1762429,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1,0
CHEMBL241663,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2,0
CHEMBL565443,C[C@@]1(CCC2CC2)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL3617456,Nc1nc(N2CCC(N)CC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
CHEMBL1682429,Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL2377590,O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1,1
CHEMBL240566,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2,0
CHEMBL4527982,CCN1C[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
CHEMBL1630770,CN(c1ncnc2[nH]ccc12)C1CCCCC1,1
CHEMBL3091687,NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21,0
CHEMBL2356535,CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12,0
CHEMBL393725,COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1,1
CHEMBL3621233,Cc1ccc(-n2c(C)nnc2C)cc1S(=O)(=O)NC1CCCC1,0
CHEMBL4214511,C[C@H](O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21,0
CHEMBL471009,O=C(c1cccc2cnccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2,1
CHEMBL553918,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N)ccc12)C(=O)O,0
CHEMBL1642896,CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL4558749,CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O,0
CHEMBL2207584,CS(=O)(=O)CC[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1,0
CHEMBL3125630,CC(C)(C)NC(=O)Nc1nc(Cl)c(COCc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O,0
CHEMBL2332070,COc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,0
CHEMBL4217033,CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2Cl)cc1,1
CHEMBL1911709,N#Cc1c(O)nc(OCc2ccccc2Cl)c2cc(F)ccc12,1
CHEMBL4641515,O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccccn1,0
CHEMBL3354544,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCS(=O)(=O)CC2)no1,0
CHEMBL1215022,NC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)cc1,0
CHEMBL1835130,CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL2012892,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2,0
CHEMBL3124986,CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1,0
CHEMBL4472520,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2C)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL1276179,CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,0
CHEMBL3398639,COC(=O)Nc1ccc(-c2[nH]c([C@H](Cc3ccccc3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,1
CHEMBL4210722,Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCN(C)CC2)n1,0
CHEMBL563495,Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl,0
CHEMBL2035185,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC1,0
CHEMBL1780120,COC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2[nH]c(-c3ccncn3)nc2C)C1,0
CHEMBL3220759,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](C(C)=CC=CC(=O)Nc2ccncc2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O,0
CHEMBL251791,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cncs3)nn(CCC3CC3)c1=O)=N2,0
CHEMBL4642793,COc1cccc(-c2ccc(COC3CN(C#N)C3)c(F)c2)c1,1
CHEMBL1773165,Cc1cc(NCCCN2CCOCC2)c2ccc3c(ccc4c(NCCCN5CCOCC5)cc(C)nc43)c2n1,0
CHEMBL568210,CC1(C)CN(Cc2ccc(F)cc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL180264,O=C(CN1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc(Oc2ccccc2)cc1,0
CHEMBL2207585,N#CC1(n2cc([C@@H](NC(=O)c3ccoc3)C3CCCCC3)nn2)CC1,0
CHEMBL4541806,CCC(CC)CN(CCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,1
CHEMBL4463167,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1nc-2c[nH]1,0
CHEMBL4228396,COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCCO2,0
CHEMBL469881,CC(C)(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL1169746,CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)O)c1,1
CHEMBL2181500,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3C(F)(F)F)cnc2N)cn1,0
CHEMBL1773683,CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,0
CHEMBL402129,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C4=CCCC4=O)ccc3N2)c1=O,1
CHEMBL1939095,Cc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C,1
CHEMBL4202907,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL1922142,COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1,1
CHEMBL410687,CC(C)CCn1nc(CC(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,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
CHEMBL3526913,COc1cc(C(=O)c2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC,1
CHEMBL4217497,Cc1ccc2c(c1)CC(C)N2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C,1
CHEMBL550436,C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O,0
CHEMBL227464,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cccc(F)c2c1=O,0
CHEMBL4215544,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL591357,CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1,0
CHEMBL1087837,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1,1
CHEMBL413059,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(N)=O)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(N)=O)[C@@]12C,1
CHEMBL258459,CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL2431530,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F,1
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
CHEMBL379984,CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1,0
CHEMBL2312653,Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1,1
CHEMBL1094872,COc1cc(N2CCN(C3CCN(c4cccc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4635313,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(C(=O)O)cc2-c2c[nH]c1n2,0
CHEMBL3401702,N#Cc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
CHEMBL563465,O=C(NCC(c1ccccc1)c1ccccc1)c1cccnc1,1
CHEMBL2181629,Cn1c(-c2ccncc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21,0
CHEMBL2062809,CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,0
CHEMBL3355646,COCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1C=CC(=O)O,0
CHEMBL1222663,Cn1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21,1
CHEMBL256323,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccc(F)c(Cl)c3)c1=O)=N2,0
CHEMBL3410041,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12,1
CHEMBL2181490,CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)c3)cc2)CC1,0
CHEMBL4450586,CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1,1
CHEMBL4587741,Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5cc[nH]c5c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL4476844,CC1=C(c2nc(C)no2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1,0
CHEMBL3617353,Nc1nc(NC2CCNCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
CHEMBL567570,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccccc12,0
CHEMBL576925,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2n1,1
CHEMBL4218717,Fc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1,0
CHEMBL3287199,Cc1nc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CCC(O)C1=O,0
CHEMBL2181491,COc1ccc(-c2cc(-c3cccc(S(C)(=O)=O)c3)cnc2N)cn1,0
CHEMBL3220762,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCOCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,0
CHEMBL178516,c1cncc(-c2c[nH]cn2)c1,0
CHEMBL515184,Cc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3CCC[C@H]32)c1,0
CHEMBL3121095,O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12,0
CHEMBL3112910,COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1,1
CHEMBL3114829,CNCCc1cn(C)c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O,0
CHEMBL2018910,COc1ccc2[nH]c(SCC(C)(C)C)nc2c1,0
CHEMBL4550982,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(C)c34)n2)cc(OC)c1OC,0
CHEMBL497360,CN(c1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccn3n(CCC(C)(C)C)c1=O)=N2)S(C)(=O)=O,0
CHEMBL3421843,Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21,0
CHEMBL1683883,CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1,1
CHEMBL239528,CCCC1Oc2ccc(-c3c(N)nc(N)nc3CC)cc2N(CCCOC)C1=O,0
CHEMBL4548580,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1,0
CHEMBL1079909,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21,1
CHEMBL4172535,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCO2,0
CHEMBL4647554,CC1CCCCC1NC(=O)NCCSc1nnc(C2CC2)n1-c1ccccc1,1
CHEMBL1081529,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)=N2,0
CHEMBL3398637,Nc1[nH]nc2cc(-c3[nH]c([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cccn4)nc3Cl)ccc12,1
CHEMBL4437906,CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1nnc(O)c(C)c1C,1
CHEMBL4213597,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL4169179,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(C)csc4n3)c(F)c2)o1)C(C)C,1
CHEMBL2322484,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1,1
CHEMBL4475653,COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2CCc2ccccc2)c1,1
CHEMBL1630784,CCN(CC)C(=O)COC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1,1
CHEMBL256741,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CCC3)c1=O)=N2,0
CHEMBL525553,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCN21,0
CHEMBL1922139,COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1,1
CHEMBL4280329,Cc1ccccc1S(=O)(=O)N1CC2(CN(c3ccc(C(=O)NCc4ccc(F)cc4)nn3)C2)C1,1
CHEMBL3990727,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1,0
CHEMBL4644082,COc1cc2nc3cc(Nc4ccc(OC(F)(F)F)cc4)ccc3c(O)c2cc1F,0
CHEMBL4576732,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4C)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL4226544,C=C(C)[C@@H]1CC[C@]2(CNCCCO)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
CHEMBL3753069,O=C(O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1,1
CHEMBL1683905,NCC1(c2cccs2)CCCCC1,0
CHEMBL254968,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c(O)c2cccn21,0
CHEMBL395688,CCN(C)C(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL3315070,CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1,0
CHEMBL567283,CCOCCn1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1=O,1
CHEMBL3545252,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL4640927,Cc1ccc(NC(=O)c2ccc(S(C)(=N)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL3338194,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1,0
CHEMBL4640539,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@@H](CO)CC1,0
CHEMBL3770659,Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(-n2cccn2)cc1,0
CHEMBL1779534,Cc1c2c(n3c1CCCN1CCNC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL2386144,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3(C(F)(F)F)CC3)CC[C@@H]12,0
CHEMBL4640390,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)NC2CCC2)nn1CC(C)C,1
CHEMBL3754684,CCOC(C(=O)Nc1cnc2ccccc2c1)c1cc(Cl)ccc1Cl,1
CHEMBL595011,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL1650414,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O,0
CHEMBL1642895,CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL4634589,Nc1ncnc2c1c(Oc1cccc(C(F)(F)F)c1)nn2[C@H]1C[C@H](O)C1,0
CHEMBL4483498,[2H]C([2H])([2H])Oc1nn2cc(-c3cc4c(OCc5nc(N6CCOCC6)sc5C)cc(OC)cc4o3)nc2s1,1
CHEMBL2346715,Cc1c(C(=O)Nc2ccc(F)cn2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL3354549,CCC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1,0
CHEMBL2011147,CCC1=C(C(=O)CC2CCC(CC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL4128615,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1,1
CHEMBL1683889,CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1,1
CHEMBL1808645,O=C(/C=C/c1ccc2c(c1)CN(CCc1cnn3ccccc13)C2)NO,0
CHEMBL4460447,C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1,0
CHEMBL2152394,N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL1642906,CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL1669598,CCOC(=O)CCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL3752251,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2noc(O)n2)cc1,0
CHEMBL4442081,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL4163873,C=C(C)[C@@H]1CC[C@]2(NCCNC3CCS(=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
CHEMBL4458283,Cc1cccc(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)c1,0
CHEMBL570042,CCN(N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1,0
CHEMBL3125620,CC(C)(C)NC(=O)Nc1nc(Cl)c(-c2ccc(-c3cccnc3)cc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O,0
CHEMBL1684044,CC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL4172893,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CCOCC1,1
CHEMBL237005,COC(=O)C1COCCN1C(=O)C(F)(F)Sc1ccc(C(C)C)cc1,0
CHEMBL292521,CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,0
CHEMBL4469320,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)nc3)c(F)c2)C(=O)O1,0
CHEMBL4175968,CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO,0
CHEMBL4578490,Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1,0
CHEMBL2207582,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1,0
CHEMBL2332099,COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C2CC2)c1,1
CHEMBL583226,CCC(CC)[C@@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,0
CHEMBL564897,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)O,0
CHEMBL3422295,COc1ccc2nc3cc(Cl)ccc3c(N(CCCN(C)C)/C(C)=N/CCCN(C)C)c2n1,0
CHEMBL4080520,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1
CHEMBL1828783,CC(C)n1ccnc1N=C(NC(=O)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL1780092,Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1,1
CHEMBL4206968,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C#N)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL559456,Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl,0
CHEMBL1780108,CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1,1
CHEMBL1860146,N=C(NC1CCCCC1)c1ccccc1-c1ccccc1,0
CHEMBL460963,CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21,0
CHEMBL4295151,COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC,1
CHEMBL3338189,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1,0
CHEMBL4203375,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1F,1
CHEMBL2346719,Cc1c(C(=O)Nc2ccnc(Cl)c2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL1945847,Cc1nn(C)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL4633349,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0
CHEMBL4649293,CC(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(N)=O,0
CHEMBL565811,COC(=O)[C@H](C(C)C)N1CCCO[P@@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)C=CC(=O)O,0
CHEMBL2313189,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(C)c1,1
CHEMBL4569725,O=S(=O)(NCc1ccc(-c2ccc(F)nc2)cc1)c1cc2ccc(Cl)cc2[nH]1,1
CHEMBL3798077,O=C(NCCc1nc(-c2ccccc2)cs1)c1ccccc1,1
CHEMBL2419490,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,0
CHEMBL514172,COc1cc(NC(=O)C2COc3ccccc3C2)c(F)cc1-c1cn[nH]c1,1
CHEMBL497485,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1,1
CHEMBL4647199,COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCC=CC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL245356,COc1ccc(-c2cnc(N3CC(N)C(c4ccc(Cl)cc4Cl)C3)nc2)cc1,0
CHEMBL3421824,CCN(CC)CCN=C(C)Nc1ccnc2cc(Cl)ccc12,1
CHEMBL3799989,O=C(NCCc1nc(-c2cccc(F)c2)cs1)N1CCCCC1,1
CHEMBL4513257,NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1,0
CHEMBL1095714,CS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL474681,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(F)c3)C1=O)=N2,0
CHEMBL4166892,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1,0
CHEMBL534942,Clc1ccccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL4207592,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL2332069,COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1
CHEMBL3264178,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL4639190,CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)CC1,1
CHEMBL493088,O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCC2(CC1)OOC1(CCCCC1)OO2,0
CHEMBL4551603,c1nnc(SC2CCCC2)nc1-c1cnnc(SC2CCCC2)n1,0
CHEMBL4288952,O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nn1,1
CHEMBL1076429,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL556737,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,1
CHEMBL2349542,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2C)n1,0
CHEMBL497,Oc1c(I)cc(Cl)c2cccnc12,0
CHEMBL4549976,NS(=O)(=O)NCC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1,0
CHEMBL3753468,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nc[nH]n2)cc1,0
CHEMBL4582567,O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2,1
CHEMBL1222484,O=C(Nc1cc2ccnc(O)c2cc1Cl)[C@H]1CCNC1,0
CHEMBL3219692,Cc1nnc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)s1,1
CHEMBL3354532,CC(C)CN1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1,1
CHEMBL4206272,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,0
CHEMBL4450384,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(F)(F)F)CC4)C3)cc2c1,0
CHEMBL219046,O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,0
CHEMBL3353877,CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)on1,0
CHEMBL4593633,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCNCC3)cc2)O1,0
CHEMBL1684072,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21,0
CHEMBL4591792,CC#Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1,0
CHEMBL493937,CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1,0
CHEMBL2322969,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl,0
CHEMBL572138,COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC,1
CHEMBL4573248,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCCC4)C3)cc2c1,1
CHEMBL3234876,Cc1cccc(Nc2sc(-c3cccc(C(F)(F)F)c3)cc2C(N)=O)n1,0
CHEMBL3754712,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2nc(O)cc(O)c2c1,0
CHEMBL3617336,CNc1nc(NC2CC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
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
CHEMBL221959,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,0
CHEMBL4640152,C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1C[C@@H](C)O,0
CHEMBL4464657,O=C(O)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,0
CHEMBL2047189,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Br)cc3)cc2)[nH]1)C(C)C,0
CHEMBL2019024,Cc1ccc2[nH]c(SCc3ccccn3)nc2c1,0
CHEMBL1076285,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)=N2,0
CHEMBL3747269,Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21,0
CHEMBL2018909,COc1ccc2[nH]c(SCC(C)C)nc2c1,1
CHEMBL3410040,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12,0
CHEMBL4462028,O=C(Nc1ccccc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL4442900,Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL2023413,COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1,0
CHEMBL2315662,NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0
CHEMBL4632642,COc1cc2nc3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3c(O)c2cc1Cl,0
CHEMBL2401889,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cnccc1Cl,0
CHEMBL2349533,Cc1cccc(NC(=O)c2nn(C)c(-c3ccccc3)c2C)n1,0
CHEMBL496497,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O,0
CHEMBL3798883,COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1C(F)(F)F,1
CHEMBL4164688,O=C(N[C@@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL2346731,Cc1nc(C(=O)Nc2cccc(F)n2)c(C)n1-c1ccc(F)cc1,0
CHEMBL485945,NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL2375667,CC(C)CNc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1,0
CHEMBL4455204,O=C(CCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O,0
CHEMBL3120772,CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1,1
CHEMBL566630,COC(=O)[C@H](C(C)C)N1CCCO[P@]1(=O)COCCn1cnc2c(N)ncnc21.O=C(O)C=CC(=O)O,0
CHEMBL438673,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC,0
CHEMBL3603872,CN(Cc1ccccc1)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1,0
CHEMBL389338,O=c1n(Cc2nc3ccccc3n2CCCC2(O)CC2)c2cnccc2n1C1CC1,1
CHEMBL4453648,C[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1,0
CHEMBL4446421,COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C,1
CHEMBL1684063,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,0
CHEMBL240813,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL3216532,CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC,0
CHEMBL1780087,COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2[nH]c(-c3ccncn3)nc2C)C1,1
CHEMBL4206963,Cc1cc(O)ccc1C(=O)NCCc1ccc(C(C)(C)C)cc1,1
CHEMBL4634268,CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,0
CHEMBL11,CN(C)CCCN1c2ccccc2CCc2ccccc21,0
CHEMBL1076284,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)=N2,0
CHEMBL4441348,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2ccnc(O)c12,0
CHEMBL537586,CC(C)N(C)C(=O)n1cnc(S(=O)(=O)C2CC3CCC2C3)n1,0
CHEMBL3770133,NCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1
CHEMBL4646387,NC1CCC(NC(=O)CCCCCc2ccccc2)CC1,1
CHEMBL4203099,CCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL1076324,Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F,0
CHEMBL511003,Clc1ccc2c(NCCNCc3ccccc3)ccnc2c1,0
CHEMBL1080462,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccs3)C1=O)=N2,0
CHEMBL2207555,N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1,1
CHEMBL2315656,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(N)=O)ccc(F)c12,0
CHEMBL259769,CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12,0
CHEMBL3361391,COc1cc2nc(C)c(-c3ccc(COc4ccc(OC(F)(F)F)cc4)cc3)c(O)c2cc1Cl,0
CHEMBL1911585,N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2,1
CHEMBL1630802,CC1CCN(C(=O)C(C)(C)C#N)CC1N(C)c1ncnc2[nH]ccc12,1
CHEMBL4226688,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1,1
CHEMBL3355218,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)c(OC5CCC5)c4)CCC3)cc21,0
CHEMBL592647,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL1762283,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CC3CCCC3)CC2)cc1,1
CHEMBL1835217,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O,1
CHEMBL4445957,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)ccnc3c2)CC1,0
CHEMBL1861897,O/N=C(\CNC1CCCCC1)c1ccccc1,0
CHEMBL1170804,CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4639209,Oc1c2ccc(Cl)cc2nc2cc(Oc3ccc(OC(F)(F)F)cc3)ccc12,1
CHEMBL4202696,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1,1
CHEMBL1684698,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C(C)(C)C)(C(C)C)C1,0
CHEMBL3797477,O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccs1,1
CHEMBL238866,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2,1
CHEMBL212340,CN1CCC(NC(=O)c2cn3ccnc3c(N3CCN(c4ccccn4)CC3)n2)CC1,0
CHEMBL3234706,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1,0
CHEMBL1643574,Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12,1
CHEMBL3355165,Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1,0
CHEMBL1859753,CCCCCC(C)NCc1ccc(-c2ccccc2)cc1,0
CHEMBL3288126,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C,0
CHEMBL2407900,COc1ccc2c(c1)C(=Cc1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)[nH]nc3c1)C(=O)N2,1
CHEMBL4640206,COc1cc(F)c2c(O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3nc2c1,0
CHEMBL4205929,Cc1cccc(CNc2nc(N3CCOCC3)nc3c2ncn3-c2cccc(F)c2)n1,1
CHEMBL1828776,CC(C)N=C(NC1=NCCN1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL1084106,O=C(Nc1cc2ccnc(O)c2cc1Cl)C(NC1CC1)c1ccccc1,1
CHEMBL4649791,N#Cc1ccnc(Oc2nn([C@H]3C[C@H](O)C3)c3ncnc(N)c23)c1,0
CHEMBL1650847,CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1,1
CHEMBL1835119,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL2431636,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(F)ccc2c1,1
CHEMBL3759772,CCCCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,0
CHEMBL4556228,CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O,1
CHEMBL3125272,CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12,0
CHEMBL4440382,C[C@H](NC(=O)c1c(-c2ccoc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1,0
CHEMBL3408623,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)cnc1C=CC(=O)O,0
CHEMBL258800,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCCNCCN(C)C)[C@@]12C,0
CHEMBL255122,CCC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL2387434,COc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC,0
CHEMBL3259950,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(C(F)(F)F)c2)cc1F,1
CHEMBL510030,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1,1
CHEMBL3120775,CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)c4cc[nH]n4)C(=O)N3C2)c2ccc(OC)c(C)c2n1,0
CHEMBL4173272,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(S(N)(=O)=O)cc3)cnc-2c1O,0
CHEMBL2315346,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3c[nH]cn3)ccc(F)c12,1
CHEMBL2403729,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cccc(OC)c3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0
CHEMBL3234877,Cc1cccc(Nc2sc(-c3cccc(Cl)c3)cc2C(N)=O)n1,0
CHEMBL2152406,CN1CCCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4079324,Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1,0
CHEMBL4176100,Cc1ccncc1-c1ccc(CN)s1,1
CHEMBL4475360,CS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL355905,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL4648892,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC(F)(F)CC1,0
CHEMBL501647,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C,1
CHEMBL461442,CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1,0
CHEMBL2012901,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1,0
CHEMBL1738705,Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL518303,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1,1
CHEMBL600686,O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1,0
CHEMBL455908,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2,0
CHEMBL1098832,CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL2403341,O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,0
CHEMBL3093462,CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl,1
CHEMBL559431,CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1,1
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
CHEMBL4445994,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,0
CHEMBL4281347,CS(=O)(=O)c1ccc(-c2ccc([C@H](Cn3ccnc3)NC(=O)c3ccc(-c4nnc(-c5ccccc5)o4)cc3)c(Cl)c2)cc1,0
CHEMBL4534325,Nc1ncccc1-c1cc(Cc2ccc(OCC3CCC3)nc2)no1,1
CHEMBL2431541,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F,1
CHEMBL1650420,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2cc[nH]c2)c1=O,0
CHEMBL3828651,Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1cccc(F)c1C,0
CHEMBL611735,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL1371684,Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1,1
CHEMBL4213819,N#Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,0
CHEMBL2170556,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,0
CHEMBL523415,CC(C)(O)Cn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21,0
CHEMBL3421915,CC(C)C(=NCCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12,1
CHEMBL1945569,CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1,1
CHEMBL3408844,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4cncnc4)n(C)c3c2)ccc1C=CC(=O)O,0
CHEMBL2047452,CN[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1,0
CHEMBL4639766,CCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1,0
CHEMBL2207167,N#CC1(n2cc([C@@H](NC(=O)c3cn[nH]c3)C3CCCCC3)nn2)CC1,0
CHEMBL4476328,O=C(Nc1ccc(F)c(-c2nc3cc(-c4cccc(F)c4)cnc3[nH]2)c1)N1CCCC1,1
CHEMBL2181786,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL4649716,COc1cc(F)c2c(O)c3ccc(-c4ccc(Cl)cc4)cc3nc2c1,0
CHEMBL254506,Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1,1
CHEMBL1684064,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21,0
CHEMBL3287915,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1C,0
CHEMBL3113361,CN=c1nc2ccccn2c(N)c1S(=O)(=O)c1ccccc1,1
CHEMBL4216016,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(C)c3scc(-c4ccccc4C)c3c2)cc1,1
CHEMBL256266,Cn1nnc2ccc(-c3ccccc3Cl)c(CN)c21,1
CHEMBL2334292,Oc1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL4438202,CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL2158740,NC(=O)OC(CCN1CCN(c2ccc(O)cc2)CC1)c1ccc(F)cc1,0
CHEMBL1087464,CCN(CC)CCCC(C)Nc1ccnc2cc(OC(F)(F)F)ccc12,0
CHEMBL4171904,COc1cnc(-c2cncnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL4218065,N=c1c(C(=O)N2CCC(c3ccccc3)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,0
CHEMBL2402781,Clc1ccc2c(NCCCNCc3cccnc3)ccnc2c1,0
CHEMBL4468038,Cc1nc(NC(=O)c2ccccc2OC(F)(F)F)c(C)c(-c2ccc3c(c2)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL4633551,CC1CCCCC1NC(=O)NCCCc1nnc(-c2ccccc2)n1C,0
CHEMBL2402782,Clc1ccc2c(NCCNCc3cnccc3Cl)ccnc2c1,1
CHEMBL4225217,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2c(c1)N(C)CC2,0
CHEMBL436646,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3N2)c1=O,1
CHEMBL595937,CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1,1
CHEMBL4517935,C=C(c1ccc2c(ccn2C)c1)c1cc(C#N)nc2ccccc12,0
CHEMBL4207027,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OCC2CC2)s1,1
CHEMBL4209136,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(C)CS(=O)(=O)C5)cc4C)c3c2)cc1,0
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
CHEMBL3113553,CSc1nc2ccc(Br)cn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL982,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,1
CHEMBL3421827,CCN(CC)CCCCCN=C(C)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL4647924,CCP(=O)(CC)c1ccncc1,0
CHEMBL231442,CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1
CHEMBL541908,C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21,1
CHEMBL1778496,CCN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,0
CHEMBL231346,CN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,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
CHEMBL1096476,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL1780095,CC[C@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL606539,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1,1
CHEMBL596591,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
CHEMBL2386142,CC(C)(C)c1ccc(-c2ccnc(C#N)c2)cc1,1
CHEMBL4282599,O=C(CCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,0
CHEMBL3421920,CC(C)C(=NC1CCN(Cc2ccccc2)CC1)Nc1ccnc2cc(Cl)ccc12,1
CHEMBL502335,COc1ccc2[nH]c(SCc3ccc4ccccc4c3)nc2c1,1
CHEMBL1641802,CC(C)(C)c1cc(C(=O)NCCO)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1,0
CHEMBL456104,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL1224225,CN(C)CCC(c1ccc2cc(F)ccc2c1)n1ncnn1,0
CHEMBL255107,CN(c1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccn3n(Cc3ccc(F)cc3)c1=O)=N2)S(C)(=O)=O,0
CHEMBL2333887,COc1ccc([C@@H]2CN(C)C[C@H]2c2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)cc1,1
CHEMBL3751896,COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl,0
CHEMBL4218822,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(C4CC4)c3c2)cc1,1
CHEMBL1684701,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)(C(C)C)C1,0
CHEMBL2313186,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c(C)c1,1
CHEMBL3421832,CC(=NC1CCN(C(C)C)CC1)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL2261361,COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12,0
CHEMBL2158798,NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,1
CHEMBL2064158,CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccc(F)cc2)CC1,0
CHEMBL3357905,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCOCC1,0
CHEMBL2017960,CC(Oc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,1
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
CHEMBL1738702,O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,0
CHEMBL214145,CC(C)(C)NC(=O)c1cn2ccnc2c(N2CCN(c3ncccn3)CC2)n1,1
CHEMBL2420866,COc1ccc2c(c1)CCCN2c1nc(C)nc2ccccc12,1
CHEMBL3758349,CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL1808991,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,1
CHEMBL3672390,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5nc(C)no5)CC4)c3)cc12,0
CHEMBL1779368,O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,0
CHEMBL4210795,COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1,0
CHEMBL4561773,CSc1nncc(-c2cnnc(SCCCO)n2)n1,1
CHEMBL1684204,Oc1nc(C2COc3ccc(F)cc3C2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL4536255,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCCC4)C3)cc2c1,1
CHEMBL1951346,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12,0
CHEMBL4208772,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1,0
CHEMBL446326,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL1083501,Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL592741,CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,1
CHEMBL3394285,O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO,0
CHEMBL1650434,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,0
CHEMBL604907,CCCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL4469793,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4CCc5ccccc54)C3)cc2c1,1
CHEMBL4453296,O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1F)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL1650848,CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1,1
CHEMBL4072873,CN=S(C)(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL4521215,O=C(Nc1ccc(C(F)(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL243876,O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1,0
CHEMBL239605,OCC1CCCN(CCCC2CCCc3ccc(OCc4ccc(-c5ccccc5F)cn4)cc32)C1,1
CHEMBL401951,CC(C)(C)Cc1nn(CCC2CC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,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
CHEMBL1084892,CNC(C(=O)Nc1cc2ccnc(O)c2cc1Cl)c1ccccc1,1
CHEMBL4204068,C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N)ncnc21,0
CHEMBL2152410,CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CC(F)(F)F)CC1,0
CHEMBL3408943,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(CN4CC[C@@H](F)C4)cc3)[nH]nc2c1,0
CHEMBL4206835,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccncc3)nc2c1F,1
CHEMBL481889,COc1cc(NC(=O)C2COc3ccc(C)cc3C2)ccc1-c1cn[nH]c1,1
CHEMBL1096529,COc1cc(N2CCN(C3CCN(c4cc(Br)cc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3355168,Cc1ccc(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1,1
CHEMBL509229,CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC(C)(C)OO5,0
CHEMBL398356,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc2[nH]ncc2c1,1
CHEMBL1201187,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0
CHEMBL485965,COCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL4638013,Oc1c2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2nc2cc(F)cc(F)c12,0
CHEMBL1829475,Cc1cc(O)nnc1-c1ccc(OCCCN2CCC[C@H]2C)cc1,0
CHEMBL2011141,CCC1=C(C(=O)CCC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL4172828,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1,0
CHEMBL3421844,CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12,0
CHEMBL4172417,Cc1ccncc1-c1ccc(CN)o1,1
CHEMBL1766840,O=C1CC(=O)N(CCCCc2ccccc2)C(=O)N1CCCCc1ccccc1,1
CHEMBL3580665,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(Cl)c(-c2ccc3c(c2)CCC(=O)N3)[nH]1,0
CHEMBL3728620,COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,0
CHEMBL4640653,COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1,1
CHEMBL4518751,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCc5ccccc54)C3)cc2c1,1
CHEMBL256948,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CCC3)c1=O)=N2,0
CHEMBL1650412,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O,0
CHEMBL235104,CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)OCCCc2cccnc2)cc1,0
CHEMBL3400947,CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)no1,1
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
CHEMBL4218110,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(C4CCCCC4)c3c2)cc1,1
CHEMBL4571450,N#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL3799240,O=C(NCCc1nc(-c2cccc(F)c2)cs1)N1CCCC1,1
CHEMBL4448155,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C5(F)COC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL1097158,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(F)c(S(C)(=O)=O)c2)c1,0
CHEMBL1215020,N[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1,0
CHEMBL1683875,CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL561111,COc1c(C)cnc(CN2CC(=O)Nc3c(Cl)nc(N)nc32)c1C,0
CHEMBL3623891,Cc1cc(-c2ccc(NCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1,0
CHEMBL4458299,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL98,O=C(CCCCCCC(=O)Nc1ccccc1)NO,0
CHEMBL3632725,FC(F)(F)c1cc(C(F)(F)F)c2ccc3nc(-c4nnco4)cn3c2n1,0
CHEMBL4639963,CC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccc(F)cc1,1
CHEMBL560514,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1Cl,0
CHEMBL1673026,CC(C)N1C(=O)C(=O)N=C1NC(=NCCCCCCNC(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,1
CHEMBL2064161,CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CC2CCC(C1)C2c1ccccc1,1
CHEMBL3759317,COc1cc(C(=O)NCCN(C)C)cc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1,0
CHEMBL3113353,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1cc(C)c(Cl)cc1C,1
CHEMBL3407526,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12,1
CHEMBL4203624,CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)C2CC2)s1,1
CHEMBL261686,CCCC(C)n1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL4540797,[2H]C(Oc1cc(OC([2H])([2H])[2H])cc2oc(-c3cn4nc(OC)sc4n3)cc12)c1nc(N2CCOCC2)sc1C,1
CHEMBL4213918,COc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12,1
CHEMBL1780110,CC[C@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(N3CCOCC3)oc2C)C1,0
CHEMBL1209628,C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O,0
CHEMBL4168256,NCc1ccc(-c2cnccc2-c2cncnc2)o1,0
CHEMBL1087964,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccoc1,1
CHEMBL3758935,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21,0
CHEMBL1684685,CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL565653,CC(C)CC[C@]1(C)CN(C2CC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,1
CHEMBL510717,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(N)=O)[C@@]12C,0
CHEMBL4549562,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)Cc4cccc(O)c4)CC3)cc2)O1,1
CHEMBL4643121,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0
CHEMBL4530697,Cc1ccc2c(C(C(=O)C(F)(F)F)c3ccccc3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL4638544,COc1cc(-c2cncc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c2C)cc(OC)c1OC,0
CHEMBL2035813,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,0
CHEMBL481685,CN(C)CCNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,0
CHEMBL463821,c1ccc2c(c1)C1CCCCC1N2c1ncnc2[nH]ccc12,1
CHEMBL2019026,Nc1ccc2[nH]c(SCc3ccccn3)nc2c1,1
CHEMBL4473591,O=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL2152300,N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,0
CHEMBL2165297,CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C,0
CHEMBL564510,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O,0
CHEMBL3220749,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)NC(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL1928270,CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2nn(CCN3CCOCC3)c(CC)c2n1,1
CHEMBL1808977,CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1,0
CHEMBL457611,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(CC3CC3)c1=O)N2,0
CHEMBL2207572,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCC3)nn2)CC1,0
CHEMBL1780112,CC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1,1
CHEMBL4475337,O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccc(F)c(F)c1,0
CHEMBL1650443,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,0
CHEMBL4226743,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1,0
CHEMBL4434974,O=C(Nc1cc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)ccn1)C1CC1,0
CHEMBL4642508,COc1cc(F)cc2nc3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(O)c12,1
CHEMBL454638,COc1ccc2c(c1)CC(c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)CO2,1
CHEMBL1951060,CC(C(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1)N1CCOCC1,0
CHEMBL4551868,Cc1ccc2c(C(CC3CC3)CC(F)(F)F)c(-c3ccccc3)[nH]c2c1,0
CHEMBL4215726,Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)cc1,1
CHEMBL2023858,COc1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1,1
CHEMBL241621,CCC(CC)C(=O)N=C(NC1=NC(=O)C(=O)N1c1ccc(Cl)c(Cl)c1)NC(C)C,1
CHEMBL2147099,CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2F)C(=O)C1,0
CHEMBL1215169,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2CN1,0
CHEMBL1798027,CCCCc1ccc(-c2nc(C)c(C(C)=NN=C(N)N)s2)cc1,0
CHEMBL3125036,C=Cc1cc(C(NC(=O)NC(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1,0
CHEMBL437480,Cc1cc(Nc2ccc(C)c(C(F)(F)F)c2)n2ncnc2n1,1
CHEMBL2018905,CCCSc1nc2cc(OC)ccc2[nH]1,1
CHEMBL400975,O=C1CCc2cc(C(=O)NC[C@H]3CC[C@@H](CCOc4ccccc4)CC3)ccc2N1,1
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
CHEMBL4575202,Nc1ncccc1-c1cc(Cc2ccc(Oc3ccccn3)cc2)no1,0
CHEMBL2312655,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1,0
CHEMBL476560,CN(c1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O)C(C)(C)C,1
CHEMBL3113560,CSc1nc2c(Cc3ccccc3)cccn2c(=N)c1S(=O)(=O)c1ccccc1,1
CHEMBL453208,COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)C32)cc1,0
CHEMBL4593975,C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2O)cs1,1
CHEMBL2181493,CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(OC)nc3)c2)cc1,0
CHEMBL214199,c1cn2ccnc2c(-c2ccc(N3CCCC3)nc2)n1,1
CHEMBL400641,CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1,0
CHEMBL213625,c1cnc(N2CCN(c3nccn4ccnc34)CC2)nc1,0
CHEMBL1836035,Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1,1
CHEMBL3287201,Cc1nc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CC[C@H](O)C1=O,0
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,0
CHEMBL4638152,CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCN(C)CC1,0
CHEMBL1085746,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1,0
CHEMBL2207151,N#CC1(n2cc([C@@H](NC(=O)N3CCOCC3)C3CCCCC3)nn2)CC1,0
CHEMBL4581453,CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
CHEMBL585928,CCN(N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O)c1ccccn1,0
CHEMBL3354538,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)no1,0
CHEMBL2035821,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccc(F)c3)c(Cl)c2)n1,0
CHEMBL2207587,N#CC1(n2cc([C@@H](NC(=O)c3csc(-c4ccccc4)c3)C3CCCCC3)nn2)CC1,0
CHEMBL4164470,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(F)cc3)cnc-2c1O,0
CHEMBL4648905,COc1cc(Cl)c2c(O)c3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3nc2c1,0
CHEMBL4475499,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(C(F)F)c1,0
CHEMBL431573,Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C,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
CHEMBL2332066,COCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1,1
CHEMBL4214379,CN(Cc1ccccc1)C(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,1
CHEMBL4522927,Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1,0
CHEMBL2147098,CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cn2)C(=O)C1,0
CHEMBL2403219,CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1,0
CHEMBL2323190,CN1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O,0
CHEMBL398265,Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1,0
CHEMBL1083190,Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL4209834,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1,1
CHEMBL2322494,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(Cl)cc2Cl)cc1,1
CHEMBL2431539,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Nc2ccccc2)cc1F,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
CHEMBL1922032,COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1,0
CHEMBL4469760,O=C(Nc1cc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)ccn1)C1CCCCC1,0
CHEMBL430372,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccccc1)O2,1
CHEMBL2315330,COc1ccc(-c2ncon2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL2402783,Clc1ccc2c(NCCCNCc3cnccc3Cl)ccnc2c1,1
CHEMBL593241,CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
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
CHEMBL4217844,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,0
CHEMBL4216640,CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1,0
CHEMBL1859694,COc1ccc(C(=NC2CCCCC2)NO)cc1,0
CHEMBL2387433,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F,0
CHEMBL506652,CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21,0
CHEMBL3113354,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(OC(F)(F)F)cc1,1
CHEMBL4282695,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncccn4)c3)cc12,0
CHEMBL4450922,O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,1
CHEMBL584692,N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F,0
CHEMBL3797414,O=C(NCCc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1,0
CHEMBL1778502,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc4sc(C(=O)O)cc4c3)cc21,0
CHEMBL1935599,O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3,1
CHEMBL3754069,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1,0
CHEMBL2207169,N#CC1(n2cc([C@@H](NC(=O)c3ccno3)C3CCCCC3)nn2)CC1,0
CHEMBL4640366,O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1,1
CHEMBL4534007,O=C(NCc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL2396664,NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1,0
CHEMBL3746868,Cn1c(-c2cccnc2)c(C#N)c2ccccc21,1
CHEMBL600613,O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1,0
CHEMBL439849,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,0
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
CHEMBL459652,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccccc1,0
CHEMBL1916399,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1,0
CHEMBL3288129,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C,0
CHEMBL1222573,N[C@H]1CC[C@@H](C(=O)Nc2cc3ccnc(O)c3cc2Cl)C1,0
CHEMBL3785793,C=C(C)[C@@H]1CC[C@]2(C(=O)N(C)CCN(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
CHEMBL4441150,Cc1nc(C(=O)N[C@H]2CC[C@H](O)CC2)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL561310,COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12,0
CHEMBL3354948,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1,1
CHEMBL3397091,COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c(=O)n2ccccc12,0
CHEMBL3407778,CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O,0
CHEMBL1779354,CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12,0
CHEMBL4204776,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(N4CCCCC4C)c3c2)cc1,1
CHEMBL1829477,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F,0
CHEMBL207220,CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1,1
CHEMBL4441529,Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1,1
CHEMBL4635980,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4[nH]ccc4c3)nn2)CC1,0
CHEMBL392770,OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1,1
CHEMBL3219283,CN(C)Cc1cc2c(nc(O)c3cccc(O)c32)s1,1
CHEMBL449104,O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2N1,0
CHEMBL3112612,CNCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O,0
CHEMBL1669571,NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cn[nH]c5)CC4)ncc3Cl)cc1-2,1
CHEMBL255954,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(-c4c[nH]nn4)ccc3N2)c1=O,1
CHEMBL1673025,CC(C)N1C(=O)C(=O)N=C1N=C(NCCCCN1CCCC1)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL4218596,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)cc1,0
CHEMBL4206172,COc1cc(NC(C(=O)c2c[nH]c3cc(CCO)ccc23)c2ccccc2)cc(OC)c1,0
CHEMBL4440972,CCN(CC)c1ccc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)c(O)c1,1
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
CHEMBL4212712,CC1C(=O)N(C)c2ccc(C(=O)N(C)c3ccccc3)cc2N1C1CC1,1
CHEMBL4638592,CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1,0
CHEMBL159903,Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1,1
CHEMBL4291164,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CC4)c3)cc12,0
CHEMBL4160876,COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0
CHEMBL4640390,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1CC(C)C,1
CHEMBL245780,NC1CN(c2cc(-c3ccc(C(=O)O)cc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL3124977,COc1ccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1,0
CHEMBL585498,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccncc12,0
CHEMBL3652000,Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1,0
CHEMBL400431,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,0
CHEMBL4170279,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2[nH]ccc2c1,1
CHEMBL583867,C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cnccc12,0
CHEMBL1684496,O=C(NOCCO)c1cc(CN2OCCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL3600815,CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,0
CHEMBL2397489,NC(=O)[C@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1,0
CHEMBL3775940,COc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC,0
CHEMBL2181484,COc1ccc(-c2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)cnc2N)cn1,0
CHEMBL2207553,N#CC1(n2cc([C@@H](NC(=O)c3ccc(O)nc3)C3CCCCC3)nn2)CC1,0
CHEMBL4634684,Oc1c2ccc(Nc3ccc(OC(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL2312303,O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1,1
CHEMBL1682432,Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C,1
CHEMBL1630799,CC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12,0
CHEMBL1093456,OCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1,0
CHEMBL2431633,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F,1
CHEMBL515562,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL2337471,Fc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1,0
CHEMBL594983,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cc(F)cc(S(C)(=O)=O)c2)c1,1
CHEMBL4519310,O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12,0
CHEMBL231030,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1,1
CHEMBL602142,CN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1,0
CHEMBL1650437,CCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL4436560,CS(=O)(=O)CCC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,0
CHEMBL3357884,CCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)cc1OCC,0
CHEMBL1778208,Cc1c2c(n3c1CCCNC(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2207552,N#CC1(n2cc([C@@H](NC(=O)C3CCOCC3)C3CCCCC3)nn2)CC1,0
CHEMBL553694,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nn(S(C)(=O)=O)cc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL2349535,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)cc3)c2C)n1,0
CHEMBL2104993,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,0
CHEMBL2349534,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1,0
CHEMBL4447458,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0
CHEMBL4436673,NC(=NCc1ccc(O)cc1)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1,0
CHEMBL1780098,COC[C@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL3298216,CCCc1nc2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1,1
CHEMBL4544660,CCN(CC)CCOc1ccc2c(O)c3c(Cl)c(Cl)ccc3nc2c1,0
CHEMBL3800089,O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1cccc(F)c1,1
CHEMBL4169648,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(-c3ccc(F)cc3)nc2c1,0
CHEMBL4210874,COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL478045,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3ccc(Cl)cc3)C1=O)=N2,0
CHEMBL4450683,CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0
CHEMBL4635248,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(F)cc2-c2c[nH]c1n2,1
CHEMBL3401704,Clc1ccc2c(NCCCNCc3ccc(-c4ccccc4)o3)ccnc2c1,1
CHEMBL3398638,Nc1[nH]nc2cc(-c3[nH]c([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cncn4)nc3Cl)ccc12,1
CHEMBL4583543,Cc1cnc(NC(=O)CCCOc2ccccc2)s1,1
CHEMBL1778758,Cn1c(-c2cnccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
CHEMBL4543525,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CCCCC5C4)C3)cc2c1,1
CHEMBL4285978,O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,0
CHEMBL2386151,CC(c1ccc(-c2ccc(C#N)cn2)cc1)C(F)(F)F,0
CHEMBL3964587,O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2,0
CHEMBL1209557,CC(C)CC1n2cncc2CN(C2CC2)S1(=O)=O,0
CHEMBL1922125,COc1cccc(CNC(=O)c2cn(-c3ccccc3)c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL3408620,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3353879,CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(Cl)cc2)on1,0
CHEMBL3220758,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](C(C)=CC=CC(=O)Nc2cccnc2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O,1
CHEMBL1224382,CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1,0
CHEMBL4460744,Nc1c(NC(=O)OC2CC2)cc(F)c(NCc2ccc(C(F)(F)F)cc2F)c1F,0
CHEMBL562938,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](n5ccnn5)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL2047190,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(I)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4I)cc3)cc2)[nH]1)C(C)C,0
CHEMBL249093,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cn[nH]c1,0
CHEMBL3298437,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCCCCC2)cc1,1
CHEMBL4164015,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12,1
CHEMBL4635651,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CCC1,1
CHEMBL3781349,CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,0
CHEMBL2181296,CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1,0
CHEMBL325170,COC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1,0
CHEMBL2387426,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCOCC2)nc1,0
CHEMBL2408324,O=C(Nc1ccc(F)c(-c2nc3ncccc3o2)c1)c1cscn1,0
CHEMBL550907,CC(C)COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL4440718,[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL1835219,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O,1
CHEMBL563930,CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL3287916,Cc1cc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)ccc1Cl,0
CHEMBL1684486,C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(C=NOCCO)c(F)c2F)c(F)c1,0
CHEMBL4583299,C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1,1
CHEMBL3220748,CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,0
CHEMBL4439417,Nc1ncccc1-c1cc(Cc2ccc(OCc3ccncc3)cc2)no1,1
CHEMBL4643253,O=C(NCCCc1nnc(C2CC2)n1-c1ccc(F)cc1)NC1CCC(F)CC1,0
CHEMBL2312647,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1,0
CHEMBL4129553,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2ccccc2C(F)(F)F)cc1Cl,0
CHEMBL4578911,O=C(Nc1ccc(F)c(-c2nc3cc(-c4cccnc4)cnc3[nH]2)c1)N1CC[C@@H](F)C1,0
CHEMBL4646297,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@H](CO)CC1,0
CHEMBL3354937,CC(C)(C)Cn1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2,1
CHEMBL594984,CCS(=O)(=O)c1cc(F)cc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL270365,Cn1cnc2ccc(-c3ccccc3Cl)c(CN)c21,0
CHEMBL2324280,O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl,0
CHEMBL1650418,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccoc2)c1=O,0
CHEMBL3400693,CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12,0
CHEMBL1873475,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1
CHEMBL4287762,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12,0
CHEMBL4636050,O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCOCC1,0
CHEMBL1076281,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)=N2,0
CHEMBL230698,Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1C,1
CHEMBL1778755,COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(C=CC(=O)O)cc4)cc3n2C)cn1,0
CHEMBL1778481,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL3259902,Cc1ccc2c(-c3ccc4c(c3)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1,1
CHEMBL374350,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,0
CHEMBL4647853,CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1,1
CHEMBL1778494,CN1CC[C@@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,0
CHEMBL1911584,N#Cc1c(O)nc(SCc2ccccc2Cl)nc1-c1ccccc1,0
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
CHEMBL2315853,O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1,1
CHEMBL2326203,CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1,1
CHEMBL3105331,Cc1ccc(Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1,1
CHEMBL1684711,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL2013053,O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL2332057,O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1ccccc1,0
CHEMBL476828,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(CCC3CC3)C1=O)=N2,1
CHEMBL2159747,O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCCC1,1
CHEMBL2333894,NC(c1cccc(Cl)c1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL1085745,O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1,1
CHEMBL4212712,CC1C(=O)N(C)c2ccc(C(=O)N(C)C3CCCCC3)cc2N1C1CC1,1
CHEMBL3401699,Fc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
CHEMBL4061657,Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1,0
CHEMBL497662,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Cl)c4)CC3)cc2N1,1
CHEMBL589559,O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL1778482,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL3338193,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1F,0
CHEMBL3764300,COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC,0
CHEMBL3357899,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(N)=O,0
CHEMBL2179591,C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(CCCCC(=O)O)CC3)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]12,0
CHEMBL4519449,Nc1ncccc1-c1cc(Cc2ccc(OCc3ccoc3)nc2)no1,0
CHEMBL4458878,C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccnc5)cc4)CC3)cc2)CO1,0
CHEMBL1642908,CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL4531725,CCN(CC)CCCOc1ccc2c(O)c3ccc(Cl)cc3nc2c1,0
CHEMBL3120778,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)c5cnc(C)s5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL1774626,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL566364,COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5F)CC4)c3C2=O)cc1OC,1
CHEMBL1224300,CNCCC(c1ccc2cc(F)ccc2c1)n1ncnn1,0
CHEMBL4206823,C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21,0
CHEMBL3759265,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC3CC3)cc21,0
CHEMBL2431637,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2cc(Br)ccc2c1,1
CHEMBL4225441,C=C(C)[C@@H]1CC[C@]2(CN(C)CCCN3CCS(=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
CHEMBL271316,CN1CCc2nc(C(=O)NC3CN(C(=O)OC(C)(C)C)CCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,1
CHEMBL4590612,COc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1,1
CHEMBL477178,CC(C)(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL4633531,CCOc1ccc(-c2nnc([C@H]3C[C@H](n4c(O)nc5cc(C#N)ccc54)C3)n2-c2ccccc2Cl)nc1,0
CHEMBL4533821,O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL1778490,CC(=O)N1CCCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,0
CHEMBL568422,CC[C@@]1(CCC(C)C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL2181313,COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1,0
CHEMBL3120279,CNc1nc(NCCCN(C)C)c2sc(-c3cccc(OC(F)(F)F)c3)cc2n1,0
CHEMBL3580751,Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(Cl)c(-c3ccc4nc(O)ccc4c3)[nH]2)c1,1
CHEMBL4294698,Cc1ccccc1S(=O)(=O)N1CCN(c2cnc(C(=O)NCc3ccc(F)cc3)cn2)CC1,1
CHEMBL3408957,CC(C)N1CCC(Oc2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1,0
CHEMBL238678,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL3125168,C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1,0
CHEMBL399045,O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1,0
CHEMBL2031507,Cc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0
CHEMBL1944701,C1=CCN(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1,0
CHEMBL1780118,COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1,0
CHEMBL1684225,COc1cc(-c2cn[nH]c2)cc2c(O)nc(C3COc4ccc(F)cc4C3)nc12,0
CHEMBL2402779,Clc1ccc2c(NCCCNCc3ccncc3)ccnc2c1,1
CHEMBL4279412,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4noc(C)n4)c3)cc12,0
CHEMBL575303,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CC4)cc3)sc2n1,1
CHEMBL3400950,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1C=CC(=O)O,0
CHEMBL3337541,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)cc3F)CC2)cc1F,1
CHEMBL1780086,CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(N3CCOCC3)oc2C)C1,1
CHEMBL4284607,COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,0
CHEMBL3752071,O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(-c2nn[nH]n2)cc1,1
CHEMBL4212107,CC(c1ccc2c(c1)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1,1
CHEMBL4129179,Cc1ccc(CSc2cc(Cl)c(C)cc2S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)cc1,0
CHEMBL4552900,Cc1cc(C)nc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1,0
CHEMBL1945848,Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,0
CHEMBL4170768,CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc2c[nH]nc2c1,0
CHEMBL2207165,N#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1,1
CHEMBL525739,CC(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c(O)c2cccn21,0
CHEMBL3798077,O=C(NCCc1nc(-c2ccccc2)cs1)C1CCCCC1,1
CHEMBL561715,CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL1288114,COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@@H]3C)cn(CC3CCCCC3)c12,1
CHEMBL4642579,N#Cc1ccnc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1,0
CHEMBL4454176,COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1,1
CHEMBL3113351,CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(Cl)c(Cl)c1,1
CHEMBL4205223,Clc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1,1
CHEMBL214859,NCc1ccc(-c2ccccc2)o1,0
CHEMBL231444,CC(C)(C)c1ccc(N(C(=O)CCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)C2CC2)c(Cl)c1,1
CHEMBL3354553,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1,0
CHEMBL4640162,COc1cc(F)c2c(O)c3ccc(Nc4ccc(Cl)cc4)cc3nc2c1,0
CHEMBL2407259,CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1,0
CHEMBL253007,Cc1ccc(-c2nn(CCC3CC3)c(=O)c(C3=NS(=O)(=O)c4cc(OCC(N)=O)ccc4N3)c2O)s1,0
CHEMBL1076412,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)=N2,0
CHEMBL2207159,N#CC1(n2cc([C@@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)nn2)CC1,1
CHEMBL1780088,COC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1,1
CHEMBL4648137,O=C(CCCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1,0
CHEMBL1669593,COCCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL1828771,N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1,0
CHEMBL2332067,COc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,0
CHEMBL2047453,CNC1CN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1,0
CHEMBL246160,CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1,0
CHEMBL572705,Cc1c(Cc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)nn1CCO,0
CHEMBL4444178,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL261697,COCCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL583430,COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1,1
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
CHEMBL4165967,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccsc3)cnc-2c1O,0
CHEMBL4104129,CN=S(=O)(NC)c1ccc(C(F)(F)F)cc1,0
CHEMBL2312304,O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1,1
CHEMBL1630773,CC1CCCCC1N(C)c1ncnc2[nH]ccc12,1
CHEMBL1650430,N#Cc1ccsc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O,0
CHEMBL4646288,O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1,0
CHEMBL2431631,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(F)cc1F,1
CHEMBL4165647,O=S(=O)(NCCN1CCOCC1)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL1762426,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1,0
CHEMBL1778739,Cn1c(-c2ccc3ncccc3c2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL2334293,N[C@@H](Cc1ccc(Cl)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL4568511,CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1,0
CHEMBL3758582,COc1ccc(C(=O)NCCN(C)C)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1,0
CHEMBL539672,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]nc(C(F)(F)F)c5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL4646921,COc1cc2nc3cc(Oc4ccccc4OC(F)(F)F)ccc3c(O)c2cc1Cl,0
CHEMBL455659,c1ccc2c(c1)CC(c1nc3cc(-c4cn[nH]c4)ccc3[nH]1)CO2,1
CHEMBL4205415,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N,1
CHEMBL2207558,N#CC1(n2cc([C@@H](NC(=O)N3CCS(=O)(=O)CC3)C3CCCCC3)nn2)CC1,0
CHEMBL3112909,COc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1,1
CHEMBL4469813,COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1,1
CHEMBL1684714,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](NC2CCOCC2F)C1,0
CHEMBL3264497,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,0
CHEMBL4571321,COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)C3=O)c2c1,1
CHEMBL583254,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C3CC3)cc2)cc1,1
CHEMBL1774629,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0
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
CHEMBL1808635,Cc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1,1
CHEMBL4228705,COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1,1
CHEMBL1684694,CC(OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1)C(F)(F)F,0
CHEMBL4642003,Nc1ncnc2c1c(Oc1cc(O)ccn1)nn2C1CCC(F)(F)CC1,0
CHEMBL3264501,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C,0
CHEMBL3120274,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0
CHEMBL237536,NCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCF,0
CHEMBL144539,CCN(CC)CCCC(C)Nc1ccnc2cc(C(F)(F)F)ccc12,0
CHEMBL1783748,Cc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1,0
CHEMBL3354950,CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL3746175,CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1,1
CHEMBL602709,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL3289422,CCN(CC)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,1
CHEMBL4206467,COc1nc2ccc(Br)cc2cc1[C@@H](c1cc(C)c(C)s1)[C@@](O)(CCN(C)C)c1cccc(F)c1,0
CHEMBL4218574,CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccncc4)c3n2)CC1,0
CHEMBL480694,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL469687,CC(C)(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC(N)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL3355225,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4580644,Nc1nccc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)c1Cl,0
CHEMBL4172017,NCc1ccc(-c2cnccc2-c2ccncc2)s1,0
CHEMBL409672,CC(C)CCn1nc(C2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL1669608,NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)O)c5)CC4)ncc3Cl)cc1-2,0
CHEMBL1808983,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(C)(C)C4)cc3)cc2)nc(N2CCOCC2)n1,0
CHEMBL3287922,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3C)CCCO4)c2C)cc1C,0
CHEMBL1222240,CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,1
CHEMBL1077200,CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)CO2,0
CHEMBL2332098,CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1,1
CHEMBL176267,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3ncccc3c2)CC1,0
CHEMBL4177493,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(C)nc2c1,0
CHEMBL3421919,CCN(CC)CCCCN=C(Nc1ccnc2cc(Cl)ccc12)C(C)C,0
CHEMBL2043144,O=C(O)C(=O)C=C(O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O,0
CHEMBL398684,CCN(C(=O)Nc1ccc(N(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0
CHEMBL2402785,COc1ccncc1CNCCCNc1ccnc2cc(Cl)ccc12,0
CHEMBL4533938,O=C(c1cc2cc(OCC3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1,0
CHEMBL1222413,CC(C)C[C@@H](N)C(=O)Nc1cc2ccnc(O)c2cc1Cl,1
CHEMBL476806,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL4463561,Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1,0
CHEMBL4635811,COc1cc(F)c2c(O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3nc2c1,0
CHEMBL528770,CN(Cc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O,0
CHEMBL4175548,O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL2012905,O=C(NOC[C@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0
CHEMBL4573274,CCCCN(CCCC)CCCOc1ccc2c(O)c3cc(Cl)c(Cl)cc3nc2c1,1
CHEMBL1079753,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3C4CCC(C4)C3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL3357432,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN(C)C,0
CHEMBL1774583,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL4291815,COc1cc2c(N3CCN(Cc4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,1
CHEMBL2012908,Cc1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2n(c1=O)CCC2,0
CHEMBL235086,COC(=O)C1COCCN1C(=O)CSc1ccc(C(C)C)cc1,0
CHEMBL2346718,Cc1cc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccn1,0
CHEMBL1209696,C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O,1
CHEMBL2322492,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccccc2F)cc1,1
CHEMBL4176506,NCc1ccc(-c2cnccc2-c2ccncc2)o1,0
CHEMBL3421927,CCN(CC)CCC/N=C(\c1ccccc1)N(CCCN(CC)CC)c1ccnc2cc(Cl)ccc12,0
CHEMBL3910689,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1,0
CHEMBL595455,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cc(F)cc(S(C)(=O)=O)c2)ccc1Cl,1
CHEMBL4642584,COC(=O)Nc1ccc2c(c1)N[C@@H](C)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL3120280,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1,0
CHEMBL464756,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CC(N)=O)CC4)cc2)CC3)cc1,0
CHEMBL4584494,C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C)nc2ccccc12,0
CHEMBL3747545,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,0
CHEMBL4639326,COc1cc2nc3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(O)c2cc1F,0
CHEMBL2011151,CCC1=C(c2nc(C3CCCCC3)cs2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,0
CHEMBL2312646,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1,1
CHEMBL3218664,CCc1nc(C)n(CC)c1Oc1cc(Cl)cc(C#N)c1,1
CHEMBL4644803,CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC,1
CHEMBL4212617,Cc1cccc2c1CCN2C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C,1
CHEMBL1669573,N#CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL3337533,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F,1
CHEMBL2397486,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1,1
CHEMBL575736,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CCOCC4)cc3)sc2n1,1
CHEMBL1630771,CN(c1ncnc2[nH]ccc12)C1CCCCCCC1,1
CHEMBL4643246,c1ccc2cc(-c3nnc(N4CCC4)cc3-c3ccncc3)ccc2c1,1
CHEMBL2031493,Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1,0
CHEMBL3408945,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCOCC5)cc4)[nH]nc3c1)C(=O)N2C,0
CHEMBL272980,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,0
CHEMBL1922138,COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN(C)C)c1,0
CHEMBL4649285,O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2,0
CHEMBL2158797,NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1ccccc1,1
CHEMBL562081,CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1,0
CHEMBL3120289,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(-n4cccn4)cc3)cc2n1,0
CHEMBL1650406,Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br,0
CHEMBL3354941,CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
CHEMBL3298219,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccccc2Cl)cc1,0
CHEMBL559081,Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1,0
CHEMBL1669602,CN(C)C(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL603086,CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL2035824,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cccnc3)c(Cl)c2)n1,1
CHEMBL1215379,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCN(C)C)NC2,1
CHEMBL2019025,FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1,1
CHEMBL1669595,NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CCCO)c5)CC4)ncc3Cl)cc1-2,1
CHEMBL1770954,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c4ccc(F)cc4)C[C@@](O)([C@@H](CC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL492433,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(OC(C)(C)C(=O)O)c1,0
CHEMBL4646107,Cc1ccc(NC(=O)c2ccc(C(=O)N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL476376,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3ccccn3)C1=O)=N2,0
CHEMBL2333898,Oc1nc([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12,0
CHEMBL4204414,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccc(N(C)C)nc1)[C@@](O)(CCN(C)C)c1cccc(F)c1,1
CHEMBL3326829,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)nc2c1C,1
CHEMBL1939096,Cc1ccc(NS(=O)(=O)c2cc3c(cc2N(C)C)NC(=O)CC3)cc1C,1
CHEMBL2386150,CC(C)c1ccc(-c2ccc(C#N)cn2)cc1,1
CHEMBL3298338,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1,0
CHEMBL265447,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccc(Cl)s3)nn(CCC3CC3)c1=O)=N2,0
CHEMBL1928252,CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)nc(O)c2nn1CC(C)C,1
CHEMBL3397083,Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12,0
CHEMBL1683074,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1,0
CHEMBL1673009,C=CCON=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL2332075,O=C(Nc1ccc(-c2cn[nH]c2)cc1F)N(CCO)Cc1ccccc1,0
CHEMBL2431634,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1,1
CHEMBL516376,Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3CCC[C@H]32)ccc1F,0
CHEMBL573983,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1,1
CHEMBL4130135,Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1,0
CHEMBL4636384,COP(=O)(OC)c1ccc(C(F)(F)F)cc1,0
CHEMBL3623893,Cc1cc(-c2ccc(SCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1,1
CHEMBL1762278,O=C(CCC1CCCC1)N1CCCN(C(=O)Nc2ccccc2)CC1,1
CHEMBL392292,CC(C)N1C(=O)C(=O)N=C1NC(=NC(=O)C(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL255195,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(CCC(N)=O)ccc3N2)c1=O,0
CHEMBL1084624,CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1,0
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)cc1,1
CHEMBL1835124,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1,0
CHEMBL445335,COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1,1
CHEMBL521256,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1CCCCN1CCCCC1,0
CHEMBL1835123,CC(C)N1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL3357436,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC[N+](C)(C)C,0
CHEMBL4641049,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(N(CC(F)(F)F)S(=O)(=O)c3ccc(F)cc3)c3ccccc23)cc1,0
CHEMBL3039518,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2nc(O)ccc12,1
CHEMBL3124985,CCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1,0
CHEMBL1683870,CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0
CHEMBL4229114,COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12,0
CHEMBL4249273,CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC#N)cc1OC2(C)C,1
CHEMBL4210920,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(C#N)c1,0
CHEMBL4549480,Cc1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4cc(Cl)c(Cl)cc4n23)cc1,0
CHEMBL3125169,C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1,0
CHEMBL1922961,Cc1nnsc1C1=NNC(=O)C1=Cc1cn(C)c2cccc(OCc3ccccc3)c12,0
CHEMBL1835120,CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL497124,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O,0
CHEMBL488823,O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1,0
CHEMBL1650410,CCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL3401696,CC(=O)Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
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
CHEMBL2392495,c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1,0
CHEMBL4165094,NCc1ccc(-c2cnccc2-c2cncnc2)s1,0
CHEMBL2387138,CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O,0
CHEMBL1922047,COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1,1
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)ccc12,0
CHEMBL4526110,Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2cc(F)cn2)c1,1
CHEMBL4547664,Cc1cnc(NC(=O)CCCOc2cccc(Cl)n2)s1,1
CHEMBL507730,CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C,0
CHEMBL3422290,CCN(CC)CCCN=C(Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)c1ccccc1,1
CHEMBL253964,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(S(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL4575866,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1,1
CHEMBL4642414,Oc1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2nc2cc(F)cc(F)c12,0
CHEMBL4161310,COc1cnc(-c2ncccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL2312651,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1,0
CHEMBL3397096,O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1,0
CHEMBL527822,CCCCCCCc1c(C)nc2cc(OC)ccc2c1O,1
CHEMBL3353354,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(CN4CCOCC4)cc3)[nH]nc2c1,0
CHEMBL4215939,C=Cc1cc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=C)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)ccc2cc1OC,0
CHEMBL4172579,O=C(N[C@H](CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4212349,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc3cc(OC)ccc3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,1
CHEMBL2312656,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1,0
CHEMBL3353865,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCC2)no1,1
CHEMBL582804,CC(C)(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL2165084,NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1,1
CHEMBL2181765,Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL1684200,COc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,1
CHEMBL4541672,CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)ncnc32)CC1,0
CHEMBL3759800,CC(CCNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,0
CHEMBL1223310,FC(F)Oc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1,1
CHEMBL605162,O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21,0
CHEMBL2407295,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C,0
CHEMBL524461,CC(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21,0
CHEMBL4125990,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2ccccc2)cc1Cl,1
CHEMBL3758628,CC(CNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,1
CHEMBL2151197,CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,0
CHEMBL4640762,COc1ccc(S(=O)(=O)N(CCF)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,0
CHEMBL4458417,COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1,1
CHEMBL1079778,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccco3)C1=O)=N2,0
CHEMBL4175942,COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OC=CO2,0
CHEMBL497361,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2(C)CCCN12,1
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
CHEMBL2159746,O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCC1,0
CHEMBL3287204,Cc1nc(-n2ccc(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CCC(O)C1=O,0
CHEMBL576256,CCc1n[nH]c(CC)c1Oc1cc(C)cc(C#N)c1,0
CHEMBL1171014,CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL1684053,CC(N)C1(c2cccs2)CCCCC1,0
CHEMBL4544761,CCN(CC)CCOc1ccc2nc3cc(Cl)ccc3c(O)c2c1,0
CHEMBL4079883,CN=S(=O)(c1ccc(C(F)(F)F)cc1)N(C)C,0
CHEMBL2325795,O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1Cl,0
CHEMBL1684065,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21,0
CHEMBL4526334,CS(=O)(=O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cc1,0
CHEMBL1778744,Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(C=CC(=O)O)cc4)cc3n2C)n1,1
CHEMBL3353882,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(F)cc2)on1,0
CHEMBL4212041,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL516762,O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2C(F)(F)F)CC1,1
CHEMBL602894,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL4228598,C=C(C)[C@@H]1CC[C@]2(CNCCCN)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
CHEMBL3259947,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1F,0
CHEMBL1917464,C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1,0
CHEMBL1162994,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O,1
CHEMBL457186,O=C1COc2ccc(NC(=O)C3CCN(c4cc(F)c(F)c(F)c4)CC3)cc2N1,0
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
CHEMBL4097079,O=c1oc2ccccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12,1
CHEMBL3408854,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)c(C)c(-c2ccc(F)cn2)n3C2CCCCC2)cnc1C=CC(=O)O,0
CHEMBL4463297,CC(C)(C)NCCCCOc1ccc2c(O)c3c(F)cc(F)cc3nc2c1,0
CHEMBL2181329,CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2,0
CHEMBL4632874,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@@H](O)C1,0
CHEMBL1778607,Cc1c(C(=O)O)sc2ccc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)cc12,0
CHEMBL388039,N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,0
CHEMBL4227994,COc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,0
CHEMBL1222482,O=C(Nc1cc2ccnc(O)c2cc1Cl)[C@H]1CCCN1,1
CHEMBL4636676,CC(C)CC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C1CC1,1
CHEMBL4452992,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncccc2N)[C@H]1NC(C)=O,0
CHEMBL2387139,CCC(CC)c1nn(CCCO)c2c1N=C(c1ccccc1)CNC2=O,0
CHEMBL1650844,OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1,0
CHEMBL1630801,C[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12,0
CHEMBL1275764,CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OC(C)C)o1,0
CHEMBL1683890,CNCC1(c2ccc(F)c(Cl)c2)CCCCC1,0
CHEMBL2431543,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(-c2ccccc2)c1,1
CHEMBL4160456,Cc1nc(-c2ccc3ccccc3c2)sc1-c1cnc(N=C(N)N)s1,0
CHEMBL4636580,O=P1(c2ccc(C(F)(F)F)cc2)CCCCC1,0
CHEMBL3301625,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0
CHEMBL2322457,O=C(O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1,0
CHEMBL478046,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3cccc(F)c3)C1=O)=N2,0
CHEMBL3828537,O=C(CSc1nc2ccccc2nc1C(F)(F)F)NC(=O)Nc1ccccc1Cl,0
CHEMBL1209693,COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O,1
CHEMBL3577873,CCNC(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,0
CHEMBL1224303,CN(C)CCC(c1ccc(Cl)c(Cl)c1)n1ncnn1,0
CHEMBL2346729,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)n1,0
CHEMBL550038,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O,0
CHEMBL4171677,CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1C)C(C)C,0
CHEMBL4203276,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12,0
CHEMBL226630,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,1
CHEMBL246980,NC1CN(c2nccc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4538357,CCn1ccc2c3c(O)cc(-c4ccc(F)cc4)nc3ccc21,1
CHEMBL405148,O=C(CN1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc(C2CCCCC2)cc1,0
CHEMBL569141,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccn1,1
CHEMBL1521217,O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1,1
CHEMBL2332058,O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CO)c1ccccc1,0
CHEMBL1773160,CCN(CC)CCNc1cc(C)nc2c1ccc1c2ccc2c(NCCN(CC)CC)cc(C)nc21,0
CHEMBL4465837,N#Cc1cc(NC(=NO)c2nonc2SCCNC(=O)CS(N)(=O)=O)ccc1F,0
CHEMBL4162629,CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)NC1CNC1,0
CHEMBL1778488,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)N[C@@]3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCNC3)cc21,0
CHEMBL2349546,Cc1cccc(NC(=O)c2nn(C)c(C3CCCCC3)c2C)n1,0
CHEMBL4461846,Cc1ccc2c(C(CC#N)c3ccccc3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL4161924,CS(=O)(=O)c1ccccc1-c1cnc2c(O)n(Cc3cc(F)ccc3C#N)c(N3CCC[C@@H](N)C3)nc1-2,0
CHEMBL2047449,Cc1cc(Cl)cc2cc(C(=O)N3CCN(C)CC3)[nH]c12,0
CHEMBL393363,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2,1
CHEMBL1223498,CC(C)[C@H](N)C(=O)Nc1cc2ccnc(O)c2cc1Cl,0
CHEMBL3398252,O=C(C=C(O)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1,0
CHEMBL2181501,COc1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)cnc2N)cn1,0
CHEMBL4448936,NS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1,0
CHEMBL550646,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1Cl,1
CHEMBL3785952,Cc1cc(F)ccc1C1CCN(CC2Cc3c(Cl)ccc(O)c3CN2)CC1,1
CHEMBL4087915,CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21,1
CHEMBL2181494,COc1ccc(-c2cc(-c3ccc(S(N)(=O)=O)cc3)cnc2N)cn1,0
CHEMBL2312645,COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1,0
CHEMBL561311,COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL514176,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)=N2,0
CHEMBL1858910,CCCCc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1,0
CHEMBL4129202,CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1,0
CHEMBL3355194,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F,1
CHEMBL1222596,c1ccc(Cn2nnnc2C(c2ccc(Oc3ncccn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL1288176,COc1cccc2c(C(=O)N3C[C@@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12,1
CHEMBL4471516,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1,1
CHEMBL1088254,COc1ccc(O)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1,0
CHEMBL1939108,Cc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1Cl,1
CHEMBL4469537,O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2,1
CHEMBL1222729,Cn1nnc2cc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc21,1
CHEMBL4202717,N=c1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL2147097,CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)C(=O)C1,0
CHEMBL4438566,O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1,0
CHEMBL4164113,NCC#Cc1cnccc1-c1ccccc1,0
CHEMBL3786469,Cc1cc(F)ccc1C1CCN(CC2Cc3ccccc3CN2)CC1,1
CHEMBL1828763,CC(C)n1ccnc1N=C(Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C,0
CHEMBL2442509,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1,0
CHEMBL4213524,Cc1ccc2c(c1)CCN2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C,1
CHEMBL4640634,O=C(CCCCCc1ccccc1)NC1CCOCC1,0
CHEMBL1169814,CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL4642651,Oc1c2ccc(Nc3ccc(Cl)cc3)cc2nc2cc(F)cc(F)c12,0
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,0
CHEMBL395711,O=C(CCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],1
CHEMBL550786,CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O,0
CHEMBL2325499,Cc1ccc(-c2nnc(CCc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1,1
CHEMBL8597,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1
CHEMBL567126,CC(C)(C)CC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0
CHEMBL1085959,COc1ccccc1CC(c1ccccc1F)N1CCNCC1,0
CHEMBL394236,OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccccc5F)n4)cc32)C1,1
CHEMBL4175429,CCc1ccncc1C#CCN,1
CHEMBL3234879,Cc1cccc(Nc2sc(-c3cccc(F)c3F)cc2C(N)=O)n1,1
CHEMBL2181642,Cn1c(-c2ccncc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL2063115,O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(O)nc3ncccc32)CC1,1
CHEMBL3759641,CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,0
CHEMBL3354956,O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,1
CHEMBL4576995,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)C3)cc2c1,1
CHEMBL240355,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,0
CHEMBL4462062,Cc1cc(-c2ccccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F,0
CHEMBL4644740,Cc1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL395686,CC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL2429886,O=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1,1
CHEMBL587760,CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O,1
CHEMBL4436879,Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1,0
CHEMBL4214289,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccccc4C)c3c2)cc1,1
CHEMBL1828762,CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)C,1
CHEMBL1076317,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)=N2,0
CHEMBL249307,O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc[nH]c1,0
CHEMBL4551647,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccccc4)nc3c2)CC1,0
CHEMBL2207556,N#CC1(n2cc([C@@H](NC(=O)c3cnoc3)C3CCCCC3)nn2)CC1,0
CHEMBL4645054,Cc1ccc(NC(=O)c2ccc(P(C)(C)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0
CHEMBL1673018,CC(C)N1C(=O)C(=O)N=C1NC(=NCc1ccccc1)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL4532616,FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL392431,NC1CN(c2nccc(-c3ccccc3)n2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL3623894,Cc1cc(-c2ccc(CCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1,1
CHEMBL4571616,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](CN2CCC(F)CC2)C1,1
CHEMBL1288233,COc1cccc2c(C(=O)N3CCN4CCC[C@@]4(C)C3)cn(CC3CCCCC3)c12,1
CHEMBL2312652,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1,0
CHEMBL1766005,COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1,0
CHEMBL3125043,C=Cc1cc([C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1,1
CHEMBL567151,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3(CCCC3)CN(Cc3ccc(F)cc3)C1=O)=N2,1
CHEMBL389339,CCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,0
CHEMBL3398173,COc1cc([C@@H]2CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,1
CHEMBL4634168,COc1ccc(S(=O)(=O)N(CC(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,0
CHEMBL4467516,O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12,0
CHEMBL476271,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCC21,1
CHEMBL1813057,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1,0
CHEMBL512483,CC(C)(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL558672,CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0
CHEMBL522325,Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)n2ncnc2n1,0
CHEMBL3235775,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2cccc(Cl)c21,0
CHEMBL558428,CN1CCc2cn(C)c3c2C1=CC(=[NH+]/C=C/c1ccc(O)cc1)C3=O,1
CHEMBL3421922,CCN(CC)CCCN=C(Nc1ccnc2cc(Cl)ccc12)c1ccccc1,1
CHEMBL404067,CCNC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL262327,CC(C)CCn1nc(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL455658,O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2C1,0
CHEMBL3785718,Oc1cccc2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2,1
CHEMBL1682436,C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O,1
CHEMBL2397490,C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O,0
CHEMBL600005,O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1,0
CHEMBL2346727,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1,0
CHEMBL4646536,COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,0
CHEMBL4460387,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)Cc2nn[nH]n2)c1,0
CHEMBL4634816,O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccn1,0
CHEMBL1076417,COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1,0
CHEMBL3906031,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)CO)c1,0
CHEMBL4517408,COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC,0
CHEMBL2325221,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl,0
CHEMBL604798,Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1,0
CHEMBL1778598,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4ccc(C(=O)O)o4)cc3)cc21,0
CHEMBL557723,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F,0
CHEMBL4214254,COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0
CHEMBL4470861,COc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1,1
CHEMBL4225136,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccnc2c1OCCO2,0
CHEMBL239085,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2,0
CHEMBL2181776,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
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
CHEMBL4170256,COc1cnc(-c2cscn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,0
CHEMBL1527817,Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl,1
CHEMBL3289398,CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,0
CHEMBL2178697,CC1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O,0
CHEMBL2181481,COc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)cn1,0
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
CHEMBL515012,CC(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL2181477,COc1ccc(-c2cc(-c3ccc4ncccc4c3)cnc2N)cn1,0
CHEMBL185951,CN1CCN(C(=O)c2nc3cc(Cl)ccc3[nH]2)CC1,0
CHEMBL3124979,COc1ccc(-c2csc3c(-c4ccc(S(C)(=O)=O)cc4)cnc(N)c23)cn1,0
CHEMBL4578045,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cn3n2)c1)N1CCC(F)(F)C1,0
CHEMBL3421929,Clc1ccc2c(N(CCCN3CCCCC3)/C(=N/CCCN3CCCCC3)c3ccccc3)ccnc2c1,0
CHEMBL591035,O=C(O)c1cccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1,0
CHEMBL4569574,CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1OC(OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccccc1,1
CHEMBL3828283,Cc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3nc2C)cc1,0
CHEMBL3400165,CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1,0
CHEMBL4469773,CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1,1
CHEMBL3355221,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL260359,CCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCCCC1)OO5,0
CHEMBL1762281,CC(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1,1
CHEMBL3601022,OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1,0
CHEMBL4440059,Cc1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL1209555,CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O,1
CHEMBL4545096,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(C)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL4225363,C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCN(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
CHEMBL1800081,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN2CCOCC2)n2c1nc1ccccc12,1
CHEMBL1276196,Fc1cc(N2C[C@@H]3C[C@H]2CN3C2CCC2)cc(F)c1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12,1
CHEMBL1762286,CC(C)CCC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1,1
CHEMBL4648709,CC1CCC(NC(=O)CCCCCc2ccccc2)CC1,1
CHEMBL1760350,O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccccc2)CC1,0
CHEMBL255344,COCC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(NC(=O)c2nc3c(s2)CN(C)CC3)C1,1
CHEMBL1642907,CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL552313,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCOC3=O)ccc12)C(=O)O,0
CHEMBL4161717,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(-c3ccc(F)cc3)nc2c1,1
CHEMBL551338,CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1,0
CHEMBL2431647,O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL4637212,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2ccc(Cl)c(Cl)c12,0
CHEMBL4436507,CC(C)Oc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1,0
CHEMBL3355188,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1F,1
CHEMBL227954,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O,0
CHEMBL256373,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3N2)c1=O,1
CHEMBL3338190,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)c(F)c1,0
CHEMBL2392490,c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1,0
CHEMBL4087004,CNC(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL4644662,C=C(C#N)C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1,0
CHEMBL4453657,Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1,0
CHEMBL235103,CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)O)cc1,0
CHEMBL257261,COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2,1
CHEMBL2181638,Cn1c(-c2cccc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
CHEMBL519555,OCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL515049,Cc1cccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1C,0
CHEMBL2179806,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1,1
CHEMBL2018923,COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1,1
CHEMBL3355181,O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl,0
CHEMBL1762282,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1,1
CHEMBL4440682,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1,1
CHEMBL4161266,O=C(NC1(CO)CCCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL1083703,COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1csc2ccccc12,1
CHEMBL566648,O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL4463935,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O,0
CHEMBL1683891,CN(C)CC1(c2ccc(F)c(F)c2)CCCCC1,1
CHEMBL2346761,Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCCCC1)C(=O)Nc1nccs1,1
CHEMBL3355214,CCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL4438146,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL176151,COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)-c2ccccc2C3=O)CC1,1
CHEMBL443234,O=C(O)c1ccc(C(F)(F)F)cc1,0
CHEMBL230262,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2,1
CHEMBL595344,CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL1630787,CCN(CC)C(=O)OC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1,1
CHEMBL4169762,CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)nc1O,0
CHEMBL4641391,O=P1(c2ccc(C(F)(F)F)cc2)OCCNCCO1,0
CHEMBL1774630,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL3407844,CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1cccc(-c2ccccc2)c1,1
CHEMBL179972,O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1,1
CHEMBL231243,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1,1
CHEMBL4450320,CC1=CC[C@@]2([C@H](O)C1)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1,0
CHEMBL573072,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)CCO)cc3)sc2n1,1
CHEMBL3264190,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1
CHEMBL211815,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(=O)Nc3ccccc3)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C,0
CHEMBL3215869,CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C,0
CHEMBL4438847,CCCN(CCC)CCOc1ccc2c(O)c3ccc(Cl)cc3nc2c1,0
CHEMBL3338192,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1,0
CHEMBL2325502,COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1,0
CHEMBL4167863,CNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1,1
CHEMBL467069,Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12,1
CHEMBL4648321,COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(F)cc3)c3ccccc23)cc1,0
CHEMBL1650433,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O,0
CHEMBL558323,CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,0
CHEMBL605314,Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL4533578,Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1,0
CHEMBL3288128,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C,0
CHEMBL2407256,CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1,0
CHEMBL2333905,N[C@@H](Cc1ccc(F)cc1)c1nc(O)c2cc(-c3cn[nH]c3)ccc2n1,0
CHEMBL568612,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL2392483,COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL4534919,CC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
CHEMBL3818373,CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1,0
CHEMBL3759330,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21,0
CHEMBL2407749,O=C1Nc2ccccc2C1=Cc1ccc2c(C=Cc3ccncc3)[nH]nc2c1,1
CHEMBL259349,CC(C)CCn1nc(C2CCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL3338191,CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(C(F)(F)F)cn4)CC3)cc2=O)cc1F,0
CHEMBL3799191,O=C(NCCc1nc(-c2cccc(F)c2)cs1)c1ccccc1,1
CHEMBL2386160,N#Cc1ccc(NC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)cc1,0
CHEMBL2431624,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2Cl)cc1F,1
CHEMBL1683884,CN(C)CC1(c2ccc(Cl)cc2)CCCCC1,1
CHEMBL3824249,CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1,1
CHEMBL4207273,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1,1
CHEMBL4639567,O=C(COCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1,0
CHEMBL3124941,COc1ccc(-c2cncc(-c3ccc(S(C)(=O)=O)cc3)c2)cn1,0
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
CHEMBL604334,CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL1083405,CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1,0
CHEMBL442272,FC(F)(F)c1ccccc1CN(C1CCOCC1)[C@H]1CCNC1,0
CHEMBL4642456,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cccc(F)c4c3)nn2)CC1,0
CHEMBL239816,NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1,1
CHEMBL1222436,c1ccc(Cn2nnnc2C(c2ccc(-n3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL2322463,Cc1c(CO)cccc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1,1
CHEMBL4064548,CC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1,0
CHEMBL4456850,Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1,0
CHEMBL1778597,Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL4462538,O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cc1)c1cc2cc(Cl)ccc2[nH]1,0
CHEMBL1079782,Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1,0
CHEMBL3810411,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNC1CC1,0
CHEMBL3824048,CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1,1
CHEMBL4636824,COc1cc(Cl)cc2nc3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3c(O)c12,0
CHEMBL1828780,CC(C)C(=O)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)C,0
CHEMBL1916559,O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21,0
CHEMBL1773687,CC(C)C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0
CHEMBL2086774,CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,1
CHEMBL239100,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CC(C)O2,1
CHEMBL1215454,COc1ccc2c(c1)C[C@H](C(=O)Nc1cc(F)c(-c3cn[nH]c3)cc1OCCN(C)C)NC2,0
CHEMBL3699176,COC(=O)Nc1ccc2c(c1)N[C@@H](CO)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL3754405,CCOC(C(=O)Nc1ccc(Cl)cc1Cl)c1ccnc2ccccc12,0
CHEMBL2013052,CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL1859684,COc1cccc(C(=NC2CCCCC2)NO)c1,0
CHEMBL4173701,COc1cnc(-c2ccsc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL566470,CCc1nn(CCN)c(CC)c1Oc1cc(F)cc(C#N)c1,0
CHEMBL2431654,Cc1noc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1,1
CHEMBL1650404,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O,0
CHEMBL591473,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL4439729,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0
CHEMBL489332,O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO,0
CHEMBL1684227,COc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)cc(OC)c3n1)CC2,0
CHEMBL2152400,FC(F)(F)CN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL551110,CCNC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL2346712,Cc1c(C(=O)Nc2cccc(C(F)(F)F)n2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL4128732,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(OCC(F)(F)F)c3)o2)cc1,0
CHEMBL3289420,O=C(NCCN1CCCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12,1
CHEMBL2011150,CCC1=C(c2nc(C3CCCCC3)co2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,0
CHEMBL2086788,[2H][C@@H](CC(C)C)[C@H]([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0
CHEMBL480586,COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1,1
CHEMBL1223514,O=C1CCCN1c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,0
CHEMBL2012903,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCCC2,0
CHEMBL2041987,Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cc1C(F)(F)F,0
CHEMBL4649202,Oc1c2cc(OCc3ccc(OC(F)(F)F)cc3)ccc2nc2cc(F)cc(F)c12,0
CHEMBL236350,CCn1ccc2c3c(O)cc(-c4ccccc4)nc3ccc21,1
CHEMBL611465,CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL211204,CCOC1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O,0
CHEMBL2158802,NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1,1
CHEMBL451053,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1,0
CHEMBL4213168,CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1,1
CHEMBL238421,CCC(CC)c1nc(Nc2ccc(Cl)c(Cl)c2)nc(NC(C)C)n1,0
CHEMBL3355185,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1F,1
CHEMBL398726,CC=C1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O,0
CHEMBL4284172,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12,0
CHEMBL319669,CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,1
CHEMBL3337532,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F,0
CHEMBL4565729,CCOc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1,1
CHEMBL3397092,O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1,0
CHEMBL1223236,c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1,0
CHEMBL3354533,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCCC2)no1,1
CHEMBL1939113,C[C@@H](CO)Nc1cc2c(cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1)CCC(=O)N2,0
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
CHEMBL13380,Cc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1,0
CHEMBL1222883,CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl,0
CHEMBL480746,O=C(Nc1cc(F)c(-c2cn[nH]c2)c(F)c1)C1COc2ccccc2C1,0
CHEMBL519748,CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)[C@@H]1C(C)(C)C,0
CHEMBL2392488,N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL241032,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL1861710,CC(C)(C)CN=C(NO)c1ccccc1-c1ccccc1,0
CHEMBL1083800,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1ccccn1,0
CHEMBL1762298,CC(C)(C)c1cnc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)s1,1
CHEMBL3409256,NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1,0
CHEMBL3408158,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](NC(=O)c3cccc(O)c3)CCC[C@]12C,0
CHEMBL1209553,CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O,1
CHEMBL578460,CC(C)[C@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,0
CHEMBL601221,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21,1
CHEMBL3124978,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)nnc2N)cn1,0
CHEMBL1939219,O=C1CC(=O)CC([C@@H]2C[C@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1,0
CHEMBL2431042,CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O,0
CHEMBL3112926,Oc1c(CNc2ccccn2)ccc2cccnc12,1
CHEMBL4126063,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ncncc4F)c3)o2)cc1,0
CHEMBL2325496,COc1ccc(-n2c(NCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,1
CHEMBL2322705,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1,0
CHEMBL4638868,CCOC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN2CCOCC2)CC1,0
CHEMBL601647,CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL3125000,COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2I)cn1,0
CHEMBL4175351,COc1cnc(-c2cccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL1076283,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)=N2,0
CHEMBL476764,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(N3CCCC3)nn(-c3ccccc3)c1=O)=N2,0
CHEMBL2042002,CNC(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cc1,0
CHEMBL2047191,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C,0
CHEMBL1097160,CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F,0
CHEMBL3120167,CNc1nc(NCCCN(C)C)c2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2n1,0
CHEMBL4293876,O=C(CCN1CCc2ccccc2C1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,0
CHEMBL488666,CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)C2(CC2)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O,0
CHEMBL206335,CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0
CHEMBL1835220,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O,1
CHEMBL3298440,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1,0
CHEMBL4164009,COc1cnc(-c2cnc(N)s2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL3809672,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1Br,0
CHEMBL585163,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)c(C)c2)cc1,1
CHEMBL534723,CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1,0
CHEMBL507515,CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N(C)C)[C@@]12C,0
CHEMBL4632922,O=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCOCC1,0
CHEMBL4211245,COC(=O)N1CCCOc2cc3cc(ccc3cc2OC)[C@]2(OC)C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OCC1,0
CHEMBL2403320,CC(C)N(c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1,0
CHEMBL4530505,COc1cc(C(=O)c2c[nH]c(-c3ccc4cc[nH]c4c3)n2)cc(OC)c1OC,0
CHEMBL4168551,COc1cnc(-c2ccncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL4203168,Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1,0
CHEMBL4483683,CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
CHEMBL4554975,FC(F)(F)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12,0
CHEMBL427681,NCc1ccc2c(c1)nc(Cn1c(=O)n(C3CC3)c(=O)c3ccccc31)n2CCCCO,0
CHEMBL4483429,Cc1cc(N)nc2cc(-c3cccc(CN)c3)ccc12,0
CHEMBL239495,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2,1
CHEMBL4461796,N#Cc1cccc(NC(=NO)c2nonc2SCCNC(=O)CS(N)(=O)=O)c1,0
CHEMBL1911701,N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1COCC2,1
CHEMBL1642897,CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL2181846,CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc(N)n4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)C1,0
CHEMBL710,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,0
CHEMBL1096719,CCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL3397085,Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Cl)cc45)CC3)c(=O)n3ccccc23)cc1,0
CHEMBL1762299,O=C(Nc1ncc(-c2ccccc2)s1)N1CCCN(C(=O)C2CCOCC2)CC1,1
CHEMBL529,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL593471,CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1,0
CHEMBL4634180,COc1cc(Cl)c2c(O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3nc2c1,0
CHEMBL2207156,N#CC1(n2cc([C@@H](NC(=O)c3cccs3)C3CCCCC3)nn2)CC1,1
CHEMBL606143,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl,1
CHEMBL1288206,COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@@H]3CC(C)C)cn(CC3CCCCC3)c12,1
CHEMBL3287925,Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1,0
CHEMBL2313203,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cccnc34)CC2)c(C)c1,1
CHEMBL1096156,COc1cc(N2CCN(C3CCN(c4cccc5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4457910,CCCN(CCC)CCOc1ccc2c(O)c3c(Cl)c(Cl)ccc3nc2c1,1
CHEMBL239497,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2,1
CHEMBL391530,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC,1
CHEMBL3754443,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1,0
CHEMBL3828353,Cc1ccccc1NC(=O)NC(=O)CSc1nc2ccccc2nc1C,0
CHEMBL590106,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(F)cc2)CC1,0
CHEMBL2408322,O=C(Nc1ccc(F)c(-c2nc3ncccc3o2)c1)c1cnco1,0
CHEMBL2430196,Oc1ccc(O)c(-c2cn3ccsc3n2)c1,1
CHEMBL4538610,COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1,0
CHEMBL549618,O=C(NCC1(O)CCCCCC1)c1cc(-c2cc[nH]n2)ccc1Cl,1
CHEMBL4554511,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCc3cc(C(=O)NO)no3)no2)cc1,0
CHEMBL4164445,COc1cnc(-c2ccco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL4129699,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1,0
CHEMBL1681812,Cn1c(=O)c(Cl)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,1
CHEMBL1097799,CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,0
CHEMBL482363,COc1cc(NC(=O)C2COc3ccc(Cl)cc3C2)ccc1-c1cn[nH]c1,0
CHEMBL4569396,O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccc(F)c(F)c4)cnc3[nH]2)c1)N1CCCC1,1
CHEMBL2346734,Cc1nc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)ccc1F,0
CHEMBL398610,CCOc1cccc2c1c(C=C1C(=O)NN=C1c1snnc1C)cn2C,1
CHEMBL1630775,CCC1CCCCC1N(C)c1ncnc2[nH]ccc12,1
CHEMBL4447075,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CC5C4)C3)cc2c1,1
CHEMBL4476284,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](N4[C@H](C)CCC[C@@H]4C)C3)cc2c1,1
CHEMBL2346891,CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1,1
CHEMBL1215455,COc1ccc2c(c1)C[C@H](C(=O)Nc1c(F)cc(-c3cn[nH]c3)cc1OCCN(C)C)NC2,0
CHEMBL2018911,COc1ccc2[nH]c(SCC3CC3)nc2c1,1
CHEMBL4646514,O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1,0
CHEMBL488400,COc1cc(CSc2nc3cc(OC)ccc3[nH]2)cc(OC)c1,1
CHEMBL4228918,COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2,0
CHEMBL4457447,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1,0
CHEMBL1779538,Cc1c2c(n3c1CCCN1C[C@H](O)C[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,1
CHEMBL2206289,c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1,0
CHEMBL1684491,O=C(NOCCO)c1cc(CNOCCO)c(F)c(F)c1Nc1ccc(I)cc1F,0
CHEMBL2386149,CC1(c2ccc(-c3ccc(C#N)cn3)cc2)COC1,0
CHEMBL4462028,O=C(NC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,1
CHEMBL3120763,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)c5cnn(C)c5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0
CHEMBL1830215,COc1cc(/C(=N/N)c2csc(-c3ccccc3)n2)cc(OC)c1OC,0
CHEMBL4644159,Oc1c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL4638758,Cc1ccc2cc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)ccc2n1,0
CHEMBL4647072,c1ccc2cc(-c3nnc(N4CCNCC4)cc3-c3ccncc3)ccc2c1,0
CHEMBL4646340,COc1ccc2c(O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3nc2c1,1
CHEMBL518401,CNC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1,0
CHEMBL1215526,CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C,1
CHEMBL254755,CC(C)CCn1nc(CC2CC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1
CHEMBL4464660,Oc1c2ccc(OCCN(CCC(F)(F)F)CCC(F)(F)F)cc2nc2cc(F)cc(F)c12,1
CHEMBL261698,COC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0
CHEMBL1215306,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C)CC1)NC2,0
CHEMBL541735,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O,0
CHEMBL519907,CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)C(C)(C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O,0
CHEMBL590594,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21,1
CHEMBL4639249,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL3287202,Cc1nc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)ccc1N1CC[C@@H](O)C1=O,0
CHEMBL567110,O=C(NCc1ccccc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1,0
CHEMBL227676,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O,0
CHEMBL477014,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL4460173,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)CCc4cccc(O)c4)CC3)cc2)O1,1
CHEMBL487364,Nc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0
CHEMBL243031,CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21,0
CHEMBL1200596,Oc1c(Cl)cc(Cl)c2cccnc12,0
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
CHEMBL1778503,Cc1c(C(=O)O)sc2ccc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)cc12,0
CHEMBL4203703,CN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)ncn2)CC1,1
CHEMBL4591137,CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1nnc(O)cc1C,1
CHEMBL4168993,CNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL202376,COc1ccc2cc(CC/C(C)=N/O)ccc2c1,0
CHEMBL3417504,C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C3CC23)cc1,0
CHEMBL1684690,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL4436132,Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1,0
CHEMBL399450,CC(C)(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,1
CHEMBL2147095,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCSCC4)cc3)C2)o1,1
CHEMBL3931873,COc1nn2cc(-c3cc4ccccc4o3)nc2s1,1
CHEMBL1224301,CNCCC(c1ccc2cc(F)ccc2c1)n1nnc(C)n1,0
CHEMBL4634088,COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,1
CHEMBL3410042,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12,0
CHEMBL1928277,CCN1CCN(S(=O)(=O)c2cnc(OCCOC)c(-c3nc(O)c4nn5c(c4n3)C(C)CCC5)c2)CC1,1
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
CHEMBL3408622,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1C=CC(=O)O,0
CHEMBL231538,O=C(COc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-],1
CHEMBL2088557,N[C@@H](COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1,0
CHEMBL1860800,CCCCc1ccc(-c2nc(CN[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)co2)cc1,0
CHEMBL478044,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCC3N(Cc3ccccc3)C1=O)=N2,0
CHEMBL600850,O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1,0
CHEMBL1684697,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)(C(C)C)C1,0
CHEMBL1289515,O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1,0
CHEMBL601251,CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21,1
CHEMBL3809202,COc1cccc(C(=O)Nc2ccc(NC(=O)c3csnn3)cc2)c1,0
CHEMBL4462139,O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1,1
CHEMBL1951032,COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1,0
CHEMBL2181476,COc1ccc(-c2cc(-c3ccc4cnn(C)c4c3)cnc2N)cn1,0
CHEMBL602483,O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F,0
CHEMBL4160326,NCC#Cc1cnccc1-c1ccncc1,0
CHEMBL4639995,c1ccc2cc(-c3nnc(N4CCCC4)cc3-c3ccncc3)ccc2c1,1
CHEMBL565652,CC(C)C[C@@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,0
CHEMBL3357881,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCN(C)CC1,1
CHEMBL3959336,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1,0
CHEMBL3354958,O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21,0
CHEMBL1669564,Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL1076290,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3Cl)C1=O)=N2,0
CHEMBL1862041,CCCCCC(C)NCc1coc(-c2ccc(-c3ccccc3)cc2)n1,0
CHEMBL4559165,CC1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1,1
CHEMBL4174651,COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,0
CHEMBL3220760,CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1,1
CHEMBL3120771,COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1,1
CHEMBL3355956,CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1,0
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
CHEMBL480585,COc1cc(NC(=O)C2COc3ccccc3C2)ccc1-c1cn[nH]c1,1
CHEMBL4170930,NCC#Cc1cnccc1-c1cccnc1,0
CHEMBL2322469,O=S(=O)(Nc1cc(CO)ccc1Cl)c1ccc(-c2ccc(Br)cc2)cc1,0
CHEMBL4202730,CCCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1
CHEMBL1762291,CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1,1
CHEMBL1097140,CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F,0
CHEMBL1083622,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1,1
CHEMBL4535971,C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1,0
CHEMBL574131,COCCNS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1,1
CHEMBL1084033,Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1,0
CHEMBL1813484,CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1,0
CHEMBL4452900,CC1(NC(=O)NC2CCC(F)(F)CC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL4463724,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5c(c4)CCO5)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL4461939,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C)CC4)C3)cc2c1,1
CHEMBL4472296,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1,1
CHEMBL2397488,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCC[C@@H]1c1ccccc1,0
CHEMBL2152296,CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,0
CHEMBL178090,NCc1ccc(-c2cccnc2)o1,0
CHEMBL567728,CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1,0
CHEMBL4434876,Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0
CHEMBL4641716,N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,0
CHEMBL4637778,COC(=O)C[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1,1
CHEMBL494564,O=C(N[C@H]1CCCC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21,0
CHEMBL1939098,CNc1cc2c(cc1S(=O)(=O)Nc1ccc(C)c(C)c1)CCC(=O)N2,1
CHEMBL3355215,CC(C)Oc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL1780109,CC[C@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1,0
CHEMBL3354552,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CC[S+]([O-])CC2)no1,0
CHEMBL2018926,COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1,1
CHEMBL3121276,NC(=O)c1ccccc1NC(=O)c1cccnc1N1CCCCC1,1
CHEMBL589706,Cc1ccnc(NC(c2ccc([N+](=O)[O-])cc2)c2ccc3cccnc3c2O)c1,1
CHEMBL1215170,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2CN1,1
CHEMBL536086,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL1684712,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](NC2CCOCC2F)C1,1
CHEMBL510548,C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OOC(C)(C)OO5,0
CHEMBL1222593,c1ccc(Cn2nnnc2C(c2ccc(Cn3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL521270,C[C@@H]1CN(c2ncccc2Cl)C[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1,1
CHEMBL1858491,ON=C(NC1CCCC1)c1ccccc1-c1ccccc1,0
CHEMBL1650442,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2Cl)c1=O,0
CHEMBL231344,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1,1
CHEMBL4526117,Cc1cc(C=CC#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2sccc12,0
CHEMBL2018922,COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1,1
CHEMBL1808981,CNCCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1,0
CHEMBL4473571,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1,1
CHEMBL1808989,O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1,0
CHEMBL257653,Cn1cnc2cc(Br)c(-c3ccccc3Cl)c(CN)c21,0
CHEMBL4544856,CCc1c(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,1
CHEMBL392586,CN1CCN(c2cccc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc23)CC1,1
CHEMBL245585,NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL3357878,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)NCCO,0
CHEMBL3394306,O=C(NO)c1sc2ccccc2c1S(=O)(=O)c1ccccc1,0
CHEMBL4464256,CC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0
CHEMBL1099133,COc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O,0
CHEMBL1684683,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](NC2CCOCC2)C1,0
CHEMBL1096802,COc1cc(N2CCN(C3CCN(c4cccc5ccc(C)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL2311550,CC[C@@H](CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1,0
CHEMBL4101634,Cc1ccc(Nc2nc(-c3cc(C(=O)Nc4ccccn4)no3)cs2)cc1,1
CHEMBL3403290,Clc1ccc2c(NCCCNCc3ccc(-c4ccccc4)s3)ccnc2c1,0
CHEMBL2069640,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)nc2)c2ccc(F)cc2)cc1,0
CHEMBL1922046,COc1cccc(CN(C)C(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL4575352,O=C(CO)Nc1cc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)ccn1,0
CHEMBL2385152,CCN1C(=O)C(c2cc(-c3cn[nH]c3)c(O)cc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,0
CHEMBL2315344,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12,1
CHEMBL2375757,Nc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1,0
CHEMBL4638979,Oc1c2ccc(OCc3ccccc3C(F)(F)F)cc2nc2cc(F)cc(F)c12,0
CHEMBL2420868,CNc1nc(N2CCCc3cc(OC)ccc32)c2ccccc2n1,1
CHEMBL1215452,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2,1
CHEMBL4459996,COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3cccc(O)c3)CCC[C@]12C,0
CHEMBL4648757,CC(C)(C)n1nc(Oc2cc(O)ccn2)c2c(N)ncnc21,0
CHEMBL2181789,Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0
CHEMBL3401694,COc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1,1
CHEMBL4550796,CCN(CC)CCCNc1ccnc2c(NCCCN(CC)CC)ccnc12,0
CHEMBL4165129,COc1cnc(-c2cccnn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL1823410,Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O,0
CHEMBL4204578,CCN(C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)C1CCCCC1,1
CHEMBL1087670,Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL4473834,O=C(NC1CCNCC1)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1,0
CHEMBL1828782,CC(C)n1ccnc1N=C(NC(=O)C(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL505717,Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=CS(=O)(=O)c4cc(N(C)S(C)(=O)=O)ccc4N3)c2O)s1,0
CHEMBL135339,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12,0
CHEMBL3408944,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5CCCCC5)cc4)[nH]nc3c1)C(=O)N2,0
CHEMBL375508,COc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2cc1F,0
CHEMBL1630788,C[C@@H]1CCN(S(=O)(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1
CHEMBL1683898,CNCC1(c2cccc3ccccc23)CCCCC1,0
CHEMBL4647838,Cc1ccc(Nc2nc(-c3cc(C(=O)Nc4ccccn4)no3)co2)cc1,1
CHEMBL1630769,CN(c1ncnc2[nH]ccc12)C1CCCC1,1
CHEMBL1076351,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)=N2,0
CHEMBL4227141,COc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,0
CHEMBL4177071,COc1cnc(-c2ccccn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL2386143,N#Cc1cc(-c2ccc(C3(C(F)(F)F)CC3)cc2)ccn1,0
CHEMBL4646475,Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CCC(F)(F)CC1,0
CHEMBL2018920,COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1,1
CHEMBL481545,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1,0
CHEMBL1982193,CCOc1ccc2c(C)cc(=O)oc2c1,1
CHEMBL4644137,COc1cc2c(O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3nc2cc1Cl,0
CHEMBL1669555,CN(C)CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1
CHEMBL4216791,CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0
CHEMBL3617974,CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CC#N,0
CHEMBL3758624,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21,0
CHEMBL513139,CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1,0
CHEMBL516253,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCC21,1
CHEMBL224325,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1
CHEMBL1861020,COc1ccc(/C(CNC2CCCCC2)=N/O)cc1,1
CHEMBL4472455,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccccc4)nc3c2)C[C@H]1C,1
CHEMBL4091273,CCOC(=O)c1cc(-c2csc(Nc3ccc(C)cc3)n2)on1,1
CHEMBL567152,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C[C@@H](c3ccc(F)cc3)N(Cc3ccc(F)cc3)C1=O)=N2,0
CHEMBL504290,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,0
CHEMBL3785728,Oc1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)NC2,1
CHEMBL550356,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1Cl,0
CHEMBL4471755,COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1,1
CHEMBL498152,CN(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21,0
CHEMBL4210652,CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl,1
CHEMBL399200,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](C)O2,0
CHEMBL2042003,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1,0
CHEMBL2431632,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(Br)ccc1F,1
CHEMBL233786,C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21,1
CHEMBL604336,CN(CCO)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21,0
CHEMBL4635391,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cscn1,1
CHEMBL4159183,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NCc2ccc(N(CC)CC)cc2)C1,1
CHEMBL560531,CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)CN,0
CHEMBL4434771,CC(C)(C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1,1
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
CHEMBL564576,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1,0
CHEMBL232979,O=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1CC(F)(F)F,1
CHEMBL568957,COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3cccnc3)C[C@@H]2c2ccc(OC)cc2)cc1,1
CHEMBL273209,Cn1cnc2cc(C(N)=O)c(-c3ccccc3Cl)c(CN)c21,0
CHEMBL241620,CC(C)C(=O)N=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL4541614,Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)o1,0
CHEMBL1098247,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCN(C)CC6)cc5)cc4)nc32)CC1,0
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
CHEMBL3329291,CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1,0
CHEMBL3408847,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)cnc1C=CC(=O)O,0
CHEMBL4213984,COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)cc31)CNC2,0
CHEMBL1079952,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)=N2,0
CHEMBL2041978,Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1,0
CHEMBL1222594,c1ccc(Cn2nnnc2C(c2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1
CHEMBL4217348,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,0
CHEMBL1922132,COc1cccc(CNC(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1,1
CHEMBL1780084,CC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL494563,O=C(NC1c2ccccc2CCC1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1
CHEMBL4638245,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1,0
CHEMBL447482,O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cc(F)c(O)c(F)c1,1
CHEMBL499296,Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1,0
CHEMBL4543664,Cc1c(S(=O)(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccccc12,1
CHEMBL565629,O=C(NC1CCOCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,0
CHEMBL4575742,O=C(c1ccc(N2CCCCC2)cc1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1,1
CHEMBL221919,N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)cc1,0
CHEMBL3623875,Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1,1
CHEMBL511620,CC(C)(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,0
CHEMBL1780116,CC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1
CHEMBL1224381,CNCCC(c1ccc(Cl)c(Cl)c1)n1ncnn1,0
CHEMBL4212480,NC(=O)c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1,0
CHEMBL3760081,CCC(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,1
CHEMBL481735,Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,0
CHEMBL241457,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCOCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL1835128,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)(F)F,0
CHEMBL535124,O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cc([N+](=O)[O-])c1,0
CHEMBL4446892,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,0
CHEMBL2313175,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(C)c1,1
CHEMBL2035816,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)c(Cl)c2)n1,0
CHEMBL3422289,COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN(C)C)c3ccccc3)c2n1,1
CHEMBL3828067,Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1Cl,0
CHEMBL4209644,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F,1
CHEMBL4544320,CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL1673017,CC(C)N1C(=O)C(=O)N=C1NC(=Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1,0
CHEMBL3827046,CCc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1cccc(F)c1C,0
CHEMBL261298,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCC3)c1=O)=N2,0
CHEMBL2041991,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1,0
CHEMBL2325478,Oc1cc(CNc2cc(Cl)cc(Cl)c2)[nH]n1,0
CHEMBL3126922,COc1ccc2c(c1)C(=O)CCN2c1nc(C)nc2ccccc12,1
CHEMBL1215304,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2,0
CHEMBL1076416,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3Cl)C1=O)=N2,0
CHEMBL1684066,CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O,1
CHEMBL241619,CCC(CC)C(=O)N=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0
CHEMBL234900,O=c1n(Cc2nc3ccccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1,1
CHEMBL392016,Cc1cccc(CN(Cc2ccccn2)[C@@H]2CCNC2)c1C,1
CHEMBL4571751,N#Cc1c(C(F)(F)F)cc(NCc2ccc(OC(F)(F)F)cc2)n2c1nc1cc(Cl)c(Cl)cc12,0
CHEMBL236617,CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1,1
CHEMBL4211702,CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1,0
CHEMBL2392481,N#CCCO[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,0
CHEMBL391806,Clc1cccc(CN(Cc2ccccn2)[C@H]2CCNC2)c1Cl,0
CHEMBL2322704,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)s1,0
CHEMBL1928261,CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)nc(O)c2nn1CCOC,0
CHEMBL403170,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OC(C)C(N)=O)ccc3N2)c1=O,1
CHEMBL2181492,COc1ccc(-c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)cnc2N)cn1,1
CHEMBL4175083,COc1cnc(-c2ccoc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1
CHEMBL2041993,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1,0
CHEMBL2172226,Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ccnc2n1,0
CHEMBL3355178,O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNC4)c3)c2)c1)Nc1ccccc1Cl,0
CHEMBL3121280,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N(C)C)ccc21,1
CHEMBL594757,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL2346730,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)c2C)n1,0
CHEMBL4545094,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(CO)c2)[C@@H](Cc2ccccc2)C1,1
CHEMBL233893,N#CCCCn1c(Cn2c(=O)n(C3CCC3)c3ccncc32)nc2ccccc21,1
CHEMBL4218610,C[C@H](O)[C@@H](CSc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21,0
CHEMBL1935111,CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1,0
CHEMBL4632424,Oc1c2ccc(Oc3ccc(Cl)cc3)cc2nc2cc(F)cc(F)c12,0
CHEMBL1684046,CNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,1
CHEMBL1939221,CC(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)CC(=O)C1,0
CHEMBL446545,O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1,0
CHEMBL1081529,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC3CCCCC3)C1=O)=N2,0
CHEMBL3398174,COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL229085,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC,1
CHEMBL3337537,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(F)c3)CC2)cc1F,1
CHEMBL541226,Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1Cl,0
CHEMBL4591557,N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1C1CCCC1,1
CHEMBL4228006,COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c2)cc1,1
CHEMBL470489,CCOc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O,0
CHEMBL3422025,CCN(CC)CCCN=C(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12,0
CHEMBL550560,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl,1
CHEMBL4208246,CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1,0
CHEMBL3298339,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(=O)O)cc2)cc1,0
CHEMBL1288175,COc1cccc2c(C(=O)N3C[C@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12,1
CHEMBL1684062,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCCO)cnc21,0
CHEMBL241241,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL3797413,COCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC,0
CHEMBL4638200,CC(C)(C)n1nc(Oc2cc(C#N)ccn2)c2c(N)ncnc21,0
CHEMBL2018904,CCCCCSc1nc2cc(OC)ccc2[nH]1,1
CHEMBL246322,NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL3234890,Cc1cccc(Nc2sc(-c3ccccc3)cc2C(N)=O)n1,1