RLM/external.csv

ID,Smiles,Y
CHEMBL4289783,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0
CHEMBL595011,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1,1
CHEMBL2431534,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F,0
CHEMBL3189092,Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1,1
CHEMBL3764095,COc1ncc(-c2ccc3nccc(C#CCN(C)CCO)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1
CHEMBL1829768,C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,0
CHEMBL2349546,Cc1cccc(NC(=O)c2nn(C)c(C3CCCCC3)c2C)n1,1
CHEMBL1778190,Cc1c2c(n3c1CCCN[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL393422,O=C(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,1
CHEMBL560537,O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1,1
CHEMBL1684061,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21,1
CHEMBL2349553,Cc1ccnc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)c1,0
CHEMBL3112909,COc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1,1
CHEMBL2431545,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)cc1F,1
CHEMBL475771,Cc1cc(C(NC(=O)COc2ccccc2)c2ccccc2Cl)c(O)c2ncccc12,1
CHEMBL4079324,Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1,1
CHEMBL4164015,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12,0
CHEMBL3601377,COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1,0
CHEMBL564897,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NC3CCCC3)ccc12)C(=O)O,0
CHEMBL3235780,Cc1ccc2c(c1)n(C)c(=N)n2CCOc1ccc(Cl)cc1,1
CHEMBL4473070,COC(=O)N1N=C(c2cccc(C)c2)CC1c1cc(OC)c(OC)c(OC)c1,0
CHEMBL4167605,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0
CHEMBL4214511,C[C@H](O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21,0
CHEMBL2135885,COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1,0
CHEMBL2017291,COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(O)n([C@H](C)c3ccccn3)c12,0
CHEMBL1650427,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O,0
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
CHEMBL4172422,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2ccccc2c1,1
CHEMBL4471516,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1,1
CHEMBL3103001,Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1,1
CHEMBL1222240,CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,1
CHEMBL2018282,NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)nc4)ccc3n2)cc1,0
CHEMBL4170699,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)OCO2,1
CHEMBL1760338,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
CHEMBL480567,O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O,1
CHEMBL3398174,COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL2349541,Cc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1,1
CHEMBL245356,COc1ccc(-c2cnc(N3CC(N)C(c4ccc(Cl)cc4Cl)C3)nc2)cc1,0
CHEMBL3357897,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OCc1ccccc1,0
CHEMBL1169996,CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL2035813,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1,1
CHEMBL393191,C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,1
CHEMBL1684069,C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1,0
CHEMBL1852236,O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0
CHEMBL4217348,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1,1
CHEMBL3400445,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC,0
CHEMBL577512,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccc(C)cc2n1,1
CHEMBL1083500,Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N,0
CHEMBL232961,CC(C)(N)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1,0
CHEMBL577075,CCN(CC)N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O,0
CHEMBL572205,O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1,1
CHEMBL1650436,Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL3622205,C[C@@H](Oc1nc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1,0
CHEMBL1094980,CCn1nc(-c2cccc(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2,0
CHEMBL4205429,Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1,1
CHEMBL2346711,Cc1c(C(=O)Nc2cccc(Cl)n2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL523034,COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0
CHEMBL3400949,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL3746984,N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,1
CHEMBL593471,CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1,0
CHEMBL464384,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1,1
CHEMBL232963,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)NC(=O)CN,0
CHEMBL1615184,CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O,1
CHEMBL395688,CCN(C)C(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0
CHEMBL4162783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(C3CCCCC3)nc2c1,1
CHEMBL1084312,CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O,1
CHEMBL493958,COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL3814501,CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1,0
CHEMBL4453657,Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1,1
CHEMBL1097181,COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4203276,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12,0
CHEMBL1089428,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1,1
CHEMBL405908,COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1,1
CHEMBL591483,O=C(O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL3356516,Cc1cnc(-c2ccccc2C2COC2)nc1NCc1ccc(-n2ccnn2)cc1,0
CHEMBL475435,O=C(CNCc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O,1
CHEMBL4640285,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)Nc1ccc2nccn2c1,0
CHEMBL6966,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,0
CHEMBL2013053,O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL2181777,Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(C=CC(=O)O)cc5)CCC4)cc3n2C)nc1,1
CHEMBL2012901,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1,0
CHEMBL1829750,CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3)c2)C(=O)O1,1
CHEMBL4161783,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2ccccc2c1,1
CHEMBL1760204,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1(C)C,0
CHEMBL3741648,COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc(OC)n1,1
CHEMBL3794498,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N\OCC(=O)O)C[C@H]1C,0
CHEMBL4442321,O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccsc2)cc1,0
CHEMBL1783758,CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccn(C)n2)c(=O)c1,1
CHEMBL1829782,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O,0
CHEMBL3416650,COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1,1
CHEMBL263137,COCc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,1
CHEMBL4204207,COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC(=O)CC3)c2c1,1
CHEMBL3354944,CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1
CHEMBL567110,O=C(NCc1ccccc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1,1
CHEMBL1767255,NC(=O)c1ccsc1NC(=O)Cc1ccccc1Cl,1
CHEMBL3600815,CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1,1
CHEMBL464415,O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,1
CHEMBL3753938,Cc1nc(-c2cc3cc(Oc4ccccc4)cc([N+](=O)[O-])c3[nH]2)sc1C(=O)O,0
CHEMBL3357904,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCCC1,0
CHEMBL1098831,CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL3421983,O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1,0
CHEMBL2312646,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1,0
CHEMBL4437341,N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1,0
CHEMBL1098832,CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,0
CHEMBL1170596,CC(=O)n1cc(C(=O)O)c(Nc2ccc(I)cc2F)c1C,1
CHEMBL4162355,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(ccn2C)c1,1
CHEMBL563272,N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F,0
CHEMBL3740471,COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)n3)S(=O)(=O)c3ccccc32)c(F)c1,1
CHEMBL3261265,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1,1
CHEMBL2431657,CN1CCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1,0
CHEMBL4279135,CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1,1
CHEMBL592506,CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL3600818,CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1,1
CHEMBL1778749,Cn1c(-c2cccc(N)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1
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
CHEMBL1096477,COc1cc(N2CCN(C3CCN(c4cc(F)cc5cccnc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3337537,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(F)c3)CC2)cc1F,1
CHEMBL4645560,COc1ccc(-c2ccc3c(c2)CN(C2CN(C#N)C2)C3)cc1F,1
CHEMBL1738704,Cc1c2c(n3c1CCCN(C)C(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL4161924,CS(=O)(=O)c1ccccc1-c1cnc2c(O)n(Cc3cc(F)ccc3C#N)c(N3CCC[C@@H](N)C3)nc1-2,0
CHEMBL493565,CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C,0
CHEMBL395208,NC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1Cl,0
CHEMBL4207953,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL4637480,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ccnc-2c1,1
CHEMBL594050,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1,1
CHEMBL76370,CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12,0
CHEMBL4465208,C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,0
CHEMBL231777,CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CNCC(=O)O,0
CHEMBL595045,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1,1
CHEMBL1224381,CNCCC(c1ccc(Cl)c(Cl)c1)n1ncnn1,0
CHEMBL4551868,Cc1ccc2c(C(CC3CC3)CC(F)(F)F)c(-c3ccccc3)[nH]c2c1,1
CHEMBL3416644,COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O,1
CHEMBL1835131,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O,1
CHEMBL4467078,CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O,0
CHEMBL3400435,COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC,1
CHEMBL4164676,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4ccsc4n3)c(F)c2)o1)C(C)C,1
CHEMBL1835219,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O,1
CHEMBL2346734,Cc1nc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)ccc1F,0
CHEMBL4639313,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F,1
CHEMBL3676290,N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1,0
CHEMBL4213440,CC1(C)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL1170455,CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,1
CHEMBL4584196,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1OC)OC(C)(CC)C=C2Cl,0
CHEMBL2312643,COc1ccccc1CNc1ncc(C(=O)NCCc2nn[nH]n2)c(NC2CCCC2)n1,1
CHEMBL4213751,O=C(c1cnc2ccc(F)cc2c1N1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL4283424,COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12,0
CHEMBL3598108,CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CC4)CC3)CC2)cn1,0
CHEMBL2431539,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Nc2ccccc2)cc1F,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
CHEMBL2018278,FC(F)(F)CNc1nc(NCc2ccc(-n3cncn3)cc2)nc2ccc(-c3ccc(OC4CC4)nc3)nc12,0
CHEMBL1171103,COCC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(C)C1=O,1
CHEMBL4531642,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1,1
CHEMBL4565997,O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL528989,COCCCn1c(NC(=O)c2ccno2)nc2cc(CNc3ccccc3)ccc21,1
CHEMBL3634381,Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1,1
CHEMBL556716,CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1,0
CHEMBL591760,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21,1
CHEMBL4215656,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL2206932,CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N=C(N)N)C1,0
CHEMBL1835136,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(C)C4)n3)cc2)C1=O,1
CHEMBL1650412,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O,1
CHEMBL1935426,O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL1835122,CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0
CHEMBL2391351,CCCCCN(C)C(=O)CN1CCNC2(CCCCC2)C1,1
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)c1,1
CHEMBL4127633,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cccc(-c4ccccn4)c3)o2)cc1,0
CHEMBL62136,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,0
CHEMBL4287985,c1cncc(-c2cc(-c3cncs3)cs2)c1,1
CHEMBL2431624,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2Cl)cc1F,1
CHEMBL1683891,CN(C)CC1(c2ccc(F)c(F)c2)CCCCC1,1
CHEMBL1808984,CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(OC5COC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,0
CHEMBL4527561,O=C(C[C@@H](Cc1ccc2ccccc2c1)N1C=C(CNC(=O)c2ccc(F)cc2)NN1)NO,1
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
CHEMBL4165967,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccsc3)cnc-2c1O,0
CHEMBL3764670,CN(C)Cc1ccc(C2Nc3cc(F)cc4c(O)nnc(c34)C2c2ccccc2)cc1,1
CHEMBL2312654,Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1,1
CHEMBL4207805,Cc1ccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc2c1,1
CHEMBL1834422,Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,1
CHEMBL2391379,CN1CCCN(CC(=O)NCCCC2CCCC2)CC1,1
CHEMBL3265234,COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1,0
CHEMBL4577077,COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F,0
CHEMBL1650410,CCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,1
CHEMBL4209616,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1,1
CHEMBL4209109,O=C(c1cnc2ccc(F)cc2c1N1CCC(F)(F)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL2035185,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC1,0
CHEMBL521273,O=C(COc1ccccc1)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O,1
CHEMBL1092071,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1,1
CHEMBL27759,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,0
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
CHEMBL1808644,O=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO,1
CHEMBL3740745,COc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3cccs3)C(N)=O)cc2)c1,0
CHEMBL2431541,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F,1
CHEMBL3601298,Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O,0
CHEMBL4476605,O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL2376920,Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1,1
CHEMBL1683900,NCC1(c2ccc3ccccc3c2)CCCCC1,1
CHEMBL1214731,Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1,0
CHEMBL180471,O=C(CN1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc2[nH]c3ccccc3c2c1,1
CHEMBL1684065,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21,0
CHEMBL4464343,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC1,1
CHEMBL4591528,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCOCC2)C(=O)CO)c1,0
CHEMBL3262356,N[C@H]1CCCC[C@H]1Nc1cc2ncnc(O)c2c(Nc2cccc3cc[nH]c23)n1,1
CHEMBL4463663,Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1,1
CHEMBL1683428,CN(C)CCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1,1
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
CHEMBL1688852,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,1
CHEMBL4457939,Fc1ccc2c(C3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)noc2c1,1
CHEMBL1289614,CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1,0
CHEMBL1645022,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1,1
CHEMBL3601374,Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O,0
CHEMBL366919,COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C,1
CHEMBL2012902,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0
CHEMBL1688558,Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12,1
CHEMBL1800632,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2)n2c1nc1ccccc12,0
CHEMBL550562,COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12,0
CHEMBL2387430,COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1,0
CHEMBL1829777,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O,1
CHEMBL54,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,0
CHEMBL2179511,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3ccc(F)c(F)c3)CCCC2)n1,1
CHEMBL3355222,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0
CHEMBL1091962,CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1,1
CHEMBL22150,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1
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)cc12,1
CHEMBL1738703,Cc1c2c(n3c1CCCNC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL4543167,Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2ccnc(O)c12,0
CHEMBL1778202,Cc1c2c(n3c1CC(=O)NCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL1079782,Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1,1
CHEMBL2018281,N#CC1(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc3ccc(-c4ccc(F)nc4)nc23)CC1,0
CHEMBL4215957,CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL3603924,N#Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1,0
CHEMBL2431627,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(C(F)(F)F)cc1,1
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
CHEMBL4544320,CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O,1
CHEMBL536086,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL4209345,C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)ncnc21,0
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
CHEMBL4288544,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccncc3)o2)cc1,0
CHEMBL4435992,O=C(C1CCS(=O)(=O)CC1)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
CHEMBL4203560,COc1cc(NCCCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1,1
CHEMBL446545,O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1,0
CHEMBL378471,O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1,0
CHEMBL3354942,CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1,0
CHEMBL4175981,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL3672390,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5nc(C)no5)CC4)c3)cc12,0
CHEMBL1822515,COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12,1
CHEMBL232523,CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,1
CHEMBL4202612,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(Br)c(-c4ccccc4C)c3c2)cc1,0
CHEMBL3916231,CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1
CHEMBL1951792,Cc1ccn2c(C(=O)NCc3ccccc3)c(C)nc2c1,1
CHEMBL1077101,Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1,0
CHEMBL215476,Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1,1
CHEMBL3746909,C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1,1
CHEMBL560531,CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)CN,0
CHEMBL1096802,COc1cc(N2CCN(C3CCN(c4cccc5ccc(C)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL3360415,COc1ccc(NC(=O)[C@@H](C)Nc2nc(O)c3cnn(C4CCCC4)c3n2)cc1,1
CHEMBL245780,NC1CN(c2cc(-c3ccc(C(=O)O)cc3)ncn2)CC1c1cc(F)c(F)cc1F,0
CHEMBL516479,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc(O)nc5O)CC4)cccc3[nH]2)cc1,1
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
CHEMBL4213213,O=C(c1cnc2ccc(F)cc2c1N1CCC(c2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1,1
CHEMBL3746868,Cn1c(-c2cccnc2)c(C#N)c2ccccc21,1
CHEMBL4203073,N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(Cl)cc23)CC1,1
CHEMBL1760206,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(C)n2)CC1,0
CHEMBL3797570,O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1,0
CHEMBL1683890,CNCC1(c2ccc(F)c(Cl)c2)CCCCC1,0
CHEMBL4441348,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2ccnc(O)c12,1
CHEMBL3765587,CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1,0
CHEMBL428223,CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0
CHEMBL605723,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)ccc1Cl,1
CHEMBL3235781,Cc1ccc2c(c1)n(CCOc1ccc(Cl)cc1)c(=N)n2C,1
CHEMBL4214162,CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1,1
CHEMBL1760198,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)CC1,1
CHEMBL1683424,CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)[nH]n3)cc2Br)CC1,1
CHEMBL4169648,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(-c3ccc(F)cc3)nc2c1,0
CHEMBL4541222,FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12,0
CHEMBL591017,O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL4210826,COc1cc(NCCCCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(F)cc1,1
CHEMBL219921,O=C(O)c1c(O)c(Cc2cccc(Cl)c2)nc2c3c(ccc12)CCCC3,1
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
CHEMBL1808645,O=C(/C=C/c1ccc2c(c1)CN(CCc1cnn3ccccc13)C2)NO,1
CHEMBL3337535,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1F,1
CHEMBL4218736,O=C(c1cnc2cc(F)c(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1,0
CHEMBL1683313,CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1,1
CHEMBL1779371,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1,0
CHEMBL4203770,O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1,0
CHEMBL4210133,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2-c2ccc(C3(C#N)CC3)cc2)CC1,1
CHEMBL3422099,O=C(N[C@H](CC1CC1)c1ccccn1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL473966,CNCCC1CCC(CCc2cc(F)ccc2OC)O1,0
CHEMBL227954,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccccc2c1=O,1
CHEMBL4454441,O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cn1)c1cc2cc(Br)ccc2[nH]1,1
CHEMBL3775798,Oc1nc2cc(C=C3c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1,0
CHEMBL1808979,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1,1
CHEMBL4285523,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12,0
CHEMBL567728,CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1,0
CHEMBL4539863,Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)n2ccnc(O)c12,1
CHEMBL595118,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1,0
CHEMBL4583609,O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1,0
CHEMBL2323190,CN1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O,0
CHEMBL3603925,N#Cc1cc(Cl)cc(-c2cc(-c3ccc(Cl)cn3)ncn2)c1,0
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
CHEMBL1778200,Cc1c2c(n3c1CCCN(C(=O)[C@@H](C)N)[C@H](C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL4203179,CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1,0
CHEMBL4161506,O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL2431630,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(F)ccc1F,1
CHEMBL2024112,Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)n1,0
CHEMBL4579251,O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL4520212,COC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL589135,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1,1
CHEMBL4097597,CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(OC)cc21,1
CHEMBL4105066,Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1,0
CHEMBL4536315,COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1,1
CHEMBL3629567,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0
CHEMBL1204412,CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O,1
CHEMBL2386143,N#Cc1cc(-c2ccc(C3(C(F)(F)F)CC3)cc2)ccn1,0
CHEMBL3357890,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCOc1ccccc1,0
CHEMBL1650414,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O,1
CHEMBL4646341,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1cc-2ccn1,0
CHEMBL3747513,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,1
CHEMBL1097484,COc1cc(N2CCN(C3CCN(c4ccc(F)c5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1
CHEMBL4208325,O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1,0
CHEMBL3422090,O=C(N[C@H](c1ccccc1)C1CC1)c1ccc2n[nH]c(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1,0
CHEMBL1645003,COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1,1
CHEMBL1270959,Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)cn1,0
CHEMBL3263846,Cc1cc(C)c(-c2csc(NC(=O)c3ccncc3)n2)c(C)c1,1
CHEMBL254506,Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1,1
CHEMBL1089724,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12,0
CHEMBL1087037,Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCON=C(N)N,1
CHEMBL4160194,COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(NC(=O)OC(C)(C)C)c5)nn4)c3CC[C@@H]12,0
CHEMBL3398175,COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0
CHEMBL3326070,COCOc1c(OC)cc(C(=O)c2csc(-c3ccccc3)n2)cc1OC,1
CHEMBL1760349,CCc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1,1
CHEMBL4640111,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0
CHEMBL1650422,C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0
CHEMBL1645016,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL2035810,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1,1
CHEMBL4457926,COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(F)nc4)cc3)cc2c1,1
CHEMBL4648849,CCN(CC)C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl,0
CHEMBL583471,CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C#N)cc2n1,1
CHEMBL3103021,Cc1cccc(-n2cnc3cc(C(=O)N4CCCC(C)(C)C4)ccc32)c1,1
CHEMBL4203156,COc1cc(NC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(Br)cc1,0
CHEMBL1835125,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CCC1,1
CHEMBL51,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,1
CHEMBL4216402,COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1,1
CHEMBL2021950,Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O,0
CHEMBL2431647,O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL3103035,O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1,1
CHEMBL569231,CCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1,1
CHEMBL1829764,C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O,1
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
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
CHEMBL4213848,N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL2035827,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(F)c(Cl)c2)n1,1
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
CHEMBL592445,CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,0
CHEMBL4636398,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F,0
CHEMBL3402687,Cc1nc(-c2ccc3c(c2)c(Cl)cn3CC(C)C)sc1C(=O)O,1
CHEMBL4524663,O=S(=O)(NCc1ccc(-c2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2[nH]1,0
CHEMBL4474822,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1,0
CHEMBL3400698,CC(S)=NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12,1
CHEMBL4570851,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccsc12,0
CHEMBL2431641,O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)Nc1ccncc1)C1CCCCC1,1
CHEMBL4167156,CCCCCCCCn1cc(CN2CCC3(CC2)OCCCS3)c2ccc(OC)cc21,0
CHEMBL393218,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL4206606,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCC3)cc2)CC1,1
CHEMBL4519976,CCC(CC)CN(CCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO,1
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
CHEMBL474429,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1OCCCN1CCCCC1,0
CHEMBL4581388,C[C@H]1C[C@@H](N)C2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)C1,0
CHEMBL1370747,Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1,1
CHEMBL2349545,Cc1cccc(NC(=O)c2nn(C)c(-c3ccncc3)c2C)n1,0
CHEMBL3103033,O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1,1
CHEMBL2431643,O=C(Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL1983100,O=C(CN1CCNCC1)NC1CCCCC1,0
CHEMBL3601303,CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccccc3)cc2=O)cc1,1
CHEMBL3763244,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1
CHEMBL2431632,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(Br)ccc1F,1
CHEMBL2431628,COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1,1
CHEMBL590577,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)cc3)nc21,1
CHEMBL4548515,CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1,0
CHEMBL2312647,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1,0
CHEMBL4172579,O=C(N[C@H](CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0
CHEMBL4633639,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1,1
CHEMBL2349537,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)c(F)c3)c2C)n1,0
CHEMBL2181642,Cn1c(-c2ccncc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0
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
CHEMBL3259949,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3F)c(F)c2)cc1F,1
CHEMBL1650429,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2cccnc2)c1=O,1
CHEMBL2346719,Cc1c(C(=O)Nc2ccnc(Cl)c2)nn(C)c1-c1ccc(F)cc1,0
CHEMBL2011145,CCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1
CHEMBL4213548,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cccc(OCCOC)c4C)c3c2)cc1,1
CHEMBL4218110,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(C4CCCCC4)c3c2)cc1,0
CHEMBL202376,COc1ccc2cc(CC/C(C)=N/O)ccc2c1,0
CHEMBL3105022,C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O,1
CHEMBL255274,COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2,0
CHEMBL4170983,C=C(C)[C@@H]1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CN4S(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
CHEMBL2312649,CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1,0
CHEMBL3133070,Cc1csc(-c2coc3cccc(C)c3c2=O)n1,1
CHEMBL2431654,Cc1noc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1,1
CHEMBL570667,NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1,0
CHEMBL1083190,Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N,1
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
CHEMBL3318007,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,0
CHEMBL460480,CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O,1
CHEMBL4560909,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,1
CHEMBL1813155,COc1cc(C(=O)c2cn(C)c(-c3ccc(C)cc3)n2)cc(OC)c1OC,1
CHEMBL2312645,COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1,0
CHEMBL1779354,CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12,0
CHEMBL3775464,O=C(O)CCN1CCC2(CC1)C(=O)Nc1cc(C=C3c4ccccc4COc4cc(F)ccc43)ccc12,0
CHEMBL511305,Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)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
CHEMBL240813,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2,1
CHEMBL4204689,CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1,1
CHEMBL4586531,O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2ccsc2)cc1,1
CHEMBL493731,CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)n1CC,1
CHEMBL596592,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1,1
CHEMBL4203469,C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc(C(N)=O)c1,0
CHEMBL4217844,N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
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
CHEMBL4129018,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,0
CHEMBL3747069,CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1,0
CHEMBL1289626,Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O,1
CHEMBL1222808,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1,1
CHEMBL4128885,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1,0
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
CHEMBL179972,O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1,1
CHEMBL1917468,C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1,0
CHEMBL595804,COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1,1
CHEMBL583242,CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1,1
CHEMBL4207273,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1,1
CHEMBL4218822,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(C4CC4)c3c2)cc1,0
CHEMBL231662,Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,1
CHEMBL2181330,C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1,1
CHEMBL3633251,COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1,1
CHEMBL3765125,Cn1ncnc1C1c2nnc(O)c3cccc(c23)NC1c1ccccc1,0
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
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
CHEMBL3326468,COc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC,0
CHEMBL3962054,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CCCc2ccccc2)C(=O)CO)c1,0
CHEMBL1684066,CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O,1
CHEMBL2024113,Cc1cc(C)cc(-c2nnc(N)nc2-c2ccccc2)c1,1
CHEMBL3354553,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1,0
CHEMBL4633558,CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3F)nc2c1,0
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
CHEMBL1829756,O=C1OC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1,0
CHEMBL2349552,Cc1ccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)nc1,0
CHEMBL4635395,Cc1cccc(Nc2ccccc2COCc2cc3cc(F)ccc3n2S(C)(=O)=O)c1C,0
CHEMBL1778198,CC(=O)N1CCCc2c(C)c3c(n2-c2ccc(C(N)=O)c(c2)NC[C@H]1C)CC(C)(C)CC3=O,1
CHEMBL4207079,Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1
CHEMBL4171787,O=S(=O)(NCCN1CCNCC1)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0
CHEMBL1818845,CCCc1nc(C(C)(C)O)c(C(=O)OC(C)OC(=O)C2CCCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
CHEMBL257653,Cn1cnc2cc(Br)c(-c3ccccc3Cl)c(CN)c21,1
CHEMBL1650433,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O,0
CHEMBL1760604,Cc1c2c(n3c1CCCNCC(C)(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,0
CHEMBL4214254,COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1,0
CHEMBL2312656,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1,0
CHEMBL3781471,CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23,0
CHEMBL4214808,COc1cc(NC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(Cl)cc1,0
CHEMBL4470992,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0
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
CHEMBL4593027,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12,0
CHEMBL1098034,Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12,0
CHEMBL4642683,C[C@@H](Nc1nc(O)c2cnn(C3CCCC3)c2n1)C(=O)Nc1ccc2[nH]cnc2c1,0
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
CHEMBL589860,CS(=O)(=O)c1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1,1
CHEMBL1172521,CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C,0
CHEMBL2376403,CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc5c(c4)CCN(C)C5)cc23)cc1,0
CHEMBL3764422,CN(C)Cc1ccc(C2Nc3cccc4c(O)nnc(c34)C2c2ccc(F)cc2)cc1,0
CHEMBL3651993,N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,0
CHEMBL3137319,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1,0
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
CHEMBL3410055,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C,1
CHEMBL4583299,C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1,1
CHEMBL4226921,C=C(C)[C@@H]1CC[C@]2(CNCCN(CC)CC)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
CHEMBL2179510,Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1,0
CHEMBL2346718,Cc1cc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccn1,0
CHEMBL2391350,O=C(CCN1C[C@@H]2C[C@H]1CN2)NC1CCCCC1,0
CHEMBL541754,O=C(Nc1cccc(OC(F)F)c1)c1ccccn1,1
CHEMBL595012,CC(C)Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,1
CHEMBL4437236,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1,0
CHEMBL1232415,CC(C)(C)n1nc(Cc2cccc(Br)c2)c2c(N)ncnc21,1
CHEMBL2346729,Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)n1,0
CHEMBL474201,CN(CC(=O)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1,1
CHEMBL2013045,CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,0
CHEMBL4202712,Oc1c(CN2CCCC2)cc(Cn2ccc3ccc(Cl)cc32)c2cccnc12,0
CHEMBL571898,O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1,1
CHEMBL252422,Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1,1
CHEMBL4444178,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O,0
CHEMBL4526334,CS(=O)(=O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cc1,0
CHEMBL1094307,O=c1nc2n(CCCC(F)(F)F)nc(-c3ccc4c(c3)OC(F)(F)O4)nc-2c(=O)n1CC1CC1,0
CHEMBL4240861,COc1ccc2c(c1)CC(=Cc1ccccc1-c1ccc3nc(N)ccc3c1)C2=O,0
CHEMBL3112910,COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1,1
CHEMBL3775473,CC1(C)OC(=S)Nc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc21,0
CHEMBL4211649,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,0
CHEMBL565633,CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1,1
CHEMBL2431644,O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1
CHEMBL3398168,COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,0
CHEMBL2431530,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1F,1
CHEMBL4441529,Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1,1
CHEMBL2179514,Cc1noc(-c2ccc3c(c2)c2c(n3CCCc3nc4cc(F)ccc4[nH]3)CCCC2)n1,0
CHEMBL3634615,Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1,1
CHEMBL3601322,CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1,0
CHEMBL4539622,Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1,1
CHEMBL589859,N#Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1,1
CHEMBL592741,CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1,1
CHEMBL2012890,Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2,1
CHEMBL256625,Cc1ccccc1-c1ccc2ncn(C)c2c1CN,1
CHEMBL234579,Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1,1
CHEMBL1808642,O=C(/C=C/c1ccc2c(c1)CN(Cc1ccccc1)C2)NO,1
CHEMBL1091720,CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1,1
CHEMBL1095715,CS(=O)(=O)c1ccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1,0
CHEMBL3263869,COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1,0
CHEMBL115581,O=C1C(=O)N(Cc2ccccc2)c2ccccc21,1
CHEMBL3113197,COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)C)c3)cc2)c1O,1
CHEMBL1645017,Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL1092841,CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21,1
CHEMBL3765056,Cn1ncnc1C1c2nnc(O)c3cccc(c23)NC1c1ccc(F)cc1,0
CHEMBL2087326,CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNC(N)=O)cc2ccccc21,0
CHEMBL1645008,O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1,1
CHEMBL4217844,N=c1c(C(=O)NCC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1
CHEMBL4439383,Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cncnc2)c1,1
CHEMBL1760207,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]c2C)CC1,1
CHEMBL3603921,Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1,1
CHEMBL472140,Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1,1
CHEMBL3262621,Cc1nc(O)c2c(Nc3cccc4c(C)c[nH]c34)nc(N[C@@H]3CCCC[C@@H]3N)cc2n1,0
CHEMBL4437523,Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(F)cc34)o2)cc1,1
CHEMBL4205051,CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1,1
CHEMBL1645013,COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1,1
CHEMBL2035814,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccnn3C)c(Cl)c2)n1,1
CHEMBL1084311,CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O,1
CHEMBL595455,Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cc(F)cc(S(C)(=O)=O)c2)ccc1Cl,1
CHEMBL4216671,N#CC1(Cc2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL2012907,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)cc(=O)n2c1CCC2,0
CHEMBL1683899,CN(C)CC1(c2cccc3ccccc23)CCCCC1,1
CHEMBL474789,Cc1ccc(C(NC(=O)CNc2ccc(C#N)cc2)c2cc(Cl)c3cccnc3c2O)cc1,1
CHEMBL1087397,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,1
CHEMBL3634616,Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1,1
CHEMBL4281166,NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12,1
CHEMBL241458,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2,0
CHEMBL3187106,Cc1cnc(-c2ccccc2C2CC2)nc1NCc1ccc(-c2cccnc2)cc1,1
CHEMBL3603917,Cc1cc(C#N)cc(-c2ccnc(-n3cccn3)c2)c1,0
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
CHEMBL1944698,CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,1
CHEMBL3634390,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
CHEMBL1096941,O=c1nc2n(CCCC(F)(F)F)nc(-c3cccc(C(F)(F)F)c3)nc-2c(=O)n1CC1CC1,1
CHEMBL3315070,CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1,1
CHEMBL4472398,O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12,1
CHEMBL4209644,Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F,1
CHEMBL1650424,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(C#CCO)c1=O,0
CHEMBL568823,CNc1nc(NCc2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2n1,1
CHEMBL1090573,O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1,1
CHEMBL591761,CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21,1
CHEMBL3357905,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N1CCOCC1,0
CHEMBL3185589,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1,1
CHEMBL1098850,Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O,1
CHEMBL425483,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(F)cc2c1=O,0
CHEMBL2018279,NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)ccc3n2)cc1,0
CHEMBL3765434,Cn1ccnc1C1c2nnc(O)c3cccc(c23)NC1c1ccc(F)cc1,0
CHEMBL105592,CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1,0
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
CHEMBL2031487,Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1,0
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
CHEMBL377408,CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N,0
CHEMBL474991,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1,1
CHEMBL563177,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(=O)O,0
CHEMBL2159749,O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1,1
CHEMBL4533170,O=C(Oc1cccc(N2CCCCC2)c1)N1CCC(c2ccc(F)cc2)CC1,1
CHEMBL3108870,O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,0
CHEMBL3751896,COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl,0
CHEMBL4202680,CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1,1
CHEMBL3746080,CCS(=O)(=O)NCc1cncc(-c2cc3ccc(Cl)nc3n2C)c1,0
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
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
CHEMBL2012903,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCCC2,0
CHEMBL1683903,NCC1(c2ccc(-c3ccccc3)cc2)CCCCC1,1
CHEMBL4212955,CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1,1
CHEMBL2012896,Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2,1
CHEMBL3265032,c1cn2cc(-c3ccc4c[nH]nc4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,0
CHEMBL571581,Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12,1
CHEMBL3093814,CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(C(=O)O)ccc3o2)cc1=O,1
CHEMBL1645018,COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1,1
CHEMBL4475360,CS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1
CHEMBL595986,OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1,0
CHEMBL475650,CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)NCC(=O)N6)CC4)cccc3[nH]2)cc1,1
CHEMBL1645011,Cc1ccc(N2CCN(C(=O)c3cccc(C#Cc4ccccc4)c3)CC2)nc1,1
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
CHEMBL1169998,CC(=O)c1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)n1C,1
CHEMBL589559,O=C(CC1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0
CHEMBL1650409,Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1C,1
CHEMBL2391356,CC(C)NC(=O)CN1CCNCC1,0
CHEMBL3261615,C[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0
CHEMBL2324589,CC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c2c(N)ncnc21,1
CHEMBL3416669,COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O,1
CHEMBL563407,C#CCCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12,0
CHEMBL3603923,N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1,0
CHEMBL4527360,N#CC(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1,0
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]1,0
CHEMBL4207393,COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2ncccc2c1-c1ccc(C)cc1,0