Datasets:
Tasks:
Tabular Classification
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
License:
| ID,Smiles,Y | |
| CHEMBL1780101,Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1,1 | |
| CHEMBL392432,NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl,0 | |
| CHEMBL3598104,CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1,0 | |
| CHEMBL1673016,CC(C)N1C(=O)C(=O)N=C1NC(=NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL4172804,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)(C)O,0 | |
| CHEMBL272114,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21,0 | |
| CHEMBL3633360,COc1cc(-c2nccc3[nH]c(-c4cccc5[nH]ccc45)nc23)cc(OC)c1OC,0 | |
| CHEMBL4445911,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,0 | |
| CHEMBL2385104,COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1,0 | |
| CHEMBL3408940,CN1CCN(c2ccc(C=Cc3[nH]nc4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1,1 | |
| CHEMBL179621,Cc1ccsc1-c1ccc(F)nc1,0 | |
| CHEMBL1922128,COc1cccc(CNC(=O)c2cn(CCCO)c3cc(-c4cn[nH]c4)ccc23)c1,1 | |
| CHEMBL3287179,CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21,1 | |
| CHEMBL257409,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c1=O,0 | |
| CHEMBL2181300,COc1ccc(-c2cc(-c3ccc4nccn4c3)cnc2N)cn1,0 | |
| CHEMBL1774632,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)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL3759378,CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3,1 | |
| CHEMBL514038,Cc1cc(Nc2cccc(F)c2)n2ncnc2n1,0 | |
| CHEMBL1650439,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O,0 | |
| CHEMBL1630772,CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,1 | |
| CHEMBL3752066,COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)cc1,1 | |
| CHEMBL3577868,CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1,0 | |
| CHEMBL3753740,O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1,0 | |
| CHEMBL1778483,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCCC3)cc21,0 | |
| CHEMBL4638463,CCP(=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,0 | |
| CHEMBL4638463,C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1,1 | |
| CHEMBL4448442,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,0 | |
| CHEMBL4473864,CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1,1 | |
| CHEMBL482351,COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC)CO2,1 | |
| CHEMBL2313117,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1O,0 | |
| CHEMBL4205613,Oc1c(CN2CCCC2)cc(Cn2ccc3cc(F)ccc32)c2cccnc12,0 | |
| CHEMBL464384,O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1,1 | |
| CHEMBL252399,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)=N2,1 | |
| CHEMBL4287425,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O,0 | |
| CHEMBL3353881,CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1,0 | |
| CHEMBL4279732,CCCCCOC(=O)[C@H](CC(C)C)NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1,1 | |
| CHEMBL607090,COc1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O,0 | |
| CHEMBL3126927,COc1ccc2c(c1)N(C)C(=O)CN2c1nc(C)nc2ccccc12,1 | |
| CHEMBL4632610,COc1cc2nc3ccc(Nc4ccc(OC(F)(F)F)cc4)cc3c(O)c2cc1F,0 | |
| CHEMBL389156,N#CCCCn1c(Cn2c(=O)n(CC3CC3)c3ccncc32)nc2ccccc21,1 | |
| CHEMBL4099754,CS(=N)(=O)c1ccc(C(F)(F)F)cc1,0 | |
| CHEMBL4241842,COc1ccc(COC(=O)[C@@H]2CCC3=Nc4ccccc4CN32)cc1,1 | |
| CHEMBL4473491,FC(F)(F)CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12,0 | |
| CHEMBL4591440,COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1,1 | |
| CHEMBL3215861,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,0 | |
| CHEMBL4634571,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F,0 | |
| CHEMBL1778603,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CCC3)cc21,1 | |
| CHEMBL1834422,Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,0 | |
| CHEMBL4163870,Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2,0 | |
| CHEMBL3828065,CC(O)(CS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,0 | |
| CHEMBL4483554,COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1,1 | |
| CHEMBL2346737,Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1,0 | |
| CHEMBL518254,O=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1,1 | |
| CHEMBL2147093,O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)cc3)C2)o1,0 | |
| CHEMBL2349545,Cc1cccc(NC(=O)c2nn(C)c(-c3ccncc3)c2C)n1,0 | |
| CHEMBL566048,CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1,0 | |
| CHEMBL583465,COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(Cl)cc2)cc1,1 | |
| CHEMBL4638504,O=P1(c2ccc(C(F)(F)F)cc2)OCCCO1,0 | |
| CHEMBL1084309,Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1,0 | |
| CHEMBL175767,O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1,1 | |
| CHEMBL4574111,Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1,0 | |
| CHEMBL4205429,Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1,1 | |
| CHEMBL477374,CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1,0 | |
| CHEMBL535,CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,0 | |
| CHEMBL574694,Cc1nn(CCO)c(C)c1Cc1cc(Cl)cc(Cl)c1,0 | |
| CHEMBL4572794,COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)[C@H](C)C2)cc1,1 | |
| CHEMBL4476813,Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccc(Cl)cc3)[nH]c2c1,1 | |
| CHEMBL3354545,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CC2CCOCC2)no1,0 | |
| CHEMBL2035651,O=C(NCCN1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1,0 | |
| CHEMBL494207,CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C,1 | |
| CHEMBL4646062,Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2[C@H]1C[C@H](F)C1,1 | |
| CHEMBL3580759,CN1CCN(C(=O)C[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(Cl)c(-c3ccc4nc(O)cc(O)c4c3)[nH]2)CC1,0 | |
| CHEMBL2325500,CS(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2Cl)nc1,1 | |
| CHEMBL1683887,CNCC1(c2cccc(Cl)c2)CCCCC1,0 | |
| CHEMBL4636934,N#Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1,0 | |
| CHEMBL3799598,O=C(NCCc1nc(-c2ccccc2)cs1)N1CCCC1,1 | |
| CHEMBL4287294,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CO)CC4)cc3)c(F)c2)C(=O)O1,0 | |
| CHEMBL214784,SCc1ccc(-c2cccnc2)o1,0 | |
| CHEMBL3126760,COc1ccc2c(c1)CCCCN2c1nc(C)nc2ccccc12,1 | |
| CHEMBL4647401,CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1,0 | |
| CHEMBL451887,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,1 | |
| CHEMBL560538,O=C(NCCCc1ccccc1)c1cccnc1,0 | |
| CHEMBL3421829,CC(=NCCCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12,0 | |
| CHEMBL4288803,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12,0 | |
| CHEMBL3759763,CC(CNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,0 | |
| CHEMBL2385149,CCN1C(=O)C(c2cc(-c3cnn(C)c3)ccc2O)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21,0 | |
| CHEMBL3421830,CC(=NCCCN1CCOCC1)Nc1ccnc2cc(Cl)ccc12,1 | |
| CHEMBL520103,COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1,1 | |
| CHEMBL2179485,CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1,1 | |
| CHEMBL1780085,COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1 | |
| CHEMBL385008,NCc1cc(-c2cccnc2)[nH]n1,0 | |
| CHEMBL214990,CSCc1ccc(-c2cccnc2)o1,0 | |
| CHEMBL2179509,Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3ccc(F)c(F)c3)CCCC2)n1,1 | |
| CHEMBL566829,N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F,0 | |
| CHEMBL4634018,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@H](O)CC1,0 | |
| CHEMBL2069642,CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)c(Cl)c1,0 | |
| CHEMBL2152424,COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,0 | |
| CHEMBL1289626,Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O,1 | |
| CHEMBL1630791,C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12,0 | |
| CHEMBL2035812,C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(F)c2)n1,1 | |
| CHEMBL1614766,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,0 | |
| CHEMBL4459796,Cc1ccc2c(C(c3cccs3)C(C#N)C#N)c(-c3ccccc3)[nH]c2c1,0 | |
| CHEMBL2207551,CNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cn1,0 | |
| CHEMBL1077101,Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1,1 | |
| CHEMBL1094039,CCCN1CCC(Oc2ccc3nc(O)c4c(c3c2)CCSC4)CC1,0 | |
| CHEMBL492884,CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1,0 | |
| CHEMBL3120290,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)cc3Cl)cc2n1,0 | |
| CHEMBL4464911,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-n2cccn2)c1,0 | |
| CHEMBL577390,CCC(=O)NS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1,1 | |
| CHEMBL2332065,COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1 | |
| CHEMBL3809601,O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(Cl)c(C(F)(F)F)c1,1 | |
| CHEMBL3287203,CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(N5CCC(O)C5=O)c(C)n4)c(=O)c3)CC2)nc1,0 | |
| CHEMBL4645359,O=C(O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1,0 | |
| CHEMBL1835132,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1,0 | |
| CHEMBL243030,CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CCC3)c3ccncc32)nc2ccccc21,1 | |
| CHEMBL4591755,COc1cc(C(=O)c2c[nH]c(-c3cccc4[nH]ccc34)n2)cc(OC)c1OC,0 | |
| CHEMBL4564092,C[C@H](NC(=O)c1c(-c2ccsc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1,0 | |
| CHEMBL1778601,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(N)=O)cs4)cc3)cc21,1 | |
| CHEMBL4209214,CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1,1 | |
| CHEMBL4169845,CS(=O)(=O)c1cccc(-c2cnc3c(O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc2-3)c1,0 | |
| CHEMBL554905,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)CC2)cc1Cl,0 | |
| CHEMBL4159848,CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1,0 | |
| CHEMBL577190,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCN(C)C)cc3)sc2n1,1 | |
| CHEMBL1080787,CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1,0 | |
| CHEMBL476967,CC(C)CCn1nc(N(C)C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL4640452,CCOP(=O)(CC)c1ccc2oc(-c3ccc(F)cc3)nc2c1,0 | |
| CHEMBL3220810,COc1cccc(Oc2ccc3c(c2)CC(N)c2nnc(O)n2-3)c1,0 | |
| CHEMBL4460170,N#Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)c2)s1,0 | |
| CHEMBL1277801,O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1,0 | |
| CHEMBL1835127,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F,0 | |
| CHEMBL3410053,Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C,0 | |
| CHEMBL4292502,C[C@H](C(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,1 | |
| CHEMBL102830,CCON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOCC)cc3)o2)cc1,0 | |
| CHEMBL503659,CCCNC(=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)OO5,1 | |
| CHEMBL3827379,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL553183,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)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL3353862,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1,0 | |
| CHEMBL1630803,CC(C#N)C(=O)N1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1,0 | |
| CHEMBL1683871,NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1,0 | |
| CHEMBL599791,COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC,0 | |
| CHEMBL3617348,COc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,0 | |
| CHEMBL4529670,CCC(=O)Nc1cc(Oc2ccc(Nc3nccc4ncc(-c5ccc(F)cc5)c(O)c34)cc2F)ccn1,0 | |
| CHEMBL575057,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCC(=O)O)cc3)sc2n1,1 | |
| CHEMBL3408955,COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C=Cc4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)[nH]nc3c1)C(=O)N2,0 | |
| CHEMBL1222873,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1 | |
| CHEMBL3800249,O=C(NCCc1nc(-c2ccccc2F)cs1)N1CCCC1,1 | |
| CHEMBL593884,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(S(C)(=O)=O)cc2)c1,0 | |
| CHEMBL489903,Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21,0 | |
| CHEMBL1257903,COc1cc2nc(C)c(-c3ccccc3)c(O)c2cc1Cl,0 | |
| CHEMBL2207580,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCOC3)nn2)CC1,0 | |
| CHEMBL2387436,COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)c1,0 | |
| CHEMBL401825,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL4545858,O=C(c1ccc2[nH]cnc2c1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1,0 | |
| CHEMBL4172598,COc1cnc(-c2cncs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1 | |
| CHEMBL250108,O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cn[nH]c1,0 | |
| CHEMBL3357898,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OCc1ccc(Cl)cc1,0 | |
| CHEMBL3298908,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1,0 | |
| CHEMBL4641165,Oc1c2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2nc2cc(Cl)cc(Cl)c12,0 | |
| CHEMBL3234882,Cc1cccc(Nc2sc(-c3cccc(F)c3)cc2C(N)=O)n1,0 | |
| CHEMBL3318007,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,0 | |
| CHEMBL214268,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,0 | |
| CHEMBL4206579,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cccnc4C)c3c2)cc1,1 | |
| CHEMBL1684696,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2)C1,0 | |
| CHEMBL3403292,Cc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1,0 | |
| CHEMBL3759358,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC3CCC3)cc21,0 | |
| CHEMBL1215380,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3c[nH]nc3C)cc1SCCN(C)C)NC2,1 | |
| CHEMBL3580754,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(Cl)c(-c2ccc3nc(O)cc(O)c3c2)[nH]1,0 | |
| CHEMBL2313194,COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1,1 | |
| CHEMBL3355191,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1F,1 | |
| CHEMBL3823354,Cc1cc(C2C=CN=CN2)c(C)s1,0 | |
| CHEMBL4561840,Nc1ncccc1-c1cc(Cc2ccc(OCc3ccncc3)nc2)no1,1 | |
| CHEMBL376487,O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1,0 | |
| CHEMBL1783893,CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1,0 | |
| CHEMBL1939112,Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)cc1Cl,0 | |
| CHEMBL1778486,CN1CCC(NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(C=CC(=O)O)cc2)CC1,0 | |
| CHEMBL563603,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)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL368437,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21,1 | |
| CHEMBL2037604,C[C@H](COc1ccc(-c2cnnc(O)c2)cc1)CN1CCC[C@H]1C,0 | |
| CHEMBL1778593,Cn1c(-c2csc(-c3cccnc3)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1 | |
| CHEMBL2218759,CN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl,0 | |
| CHEMBL553,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,0 | |
| CHEMBL4164905,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C1CC1,0 | |
| CHEMBL2207581,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCOCC3)nn2)CC1,0 | |
| CHEMBL1630765,CC1CCCC(N(C)c2ncnc3[nH]ccc23)C1,1 | |
| CHEMBL3580753,O=C(CCc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(Cl)c(-c2ccc3nc(O)cc(O)c3c2)[nH]1,1 | |
| CHEMBL4127234,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(-c4ccccn4)cc3)o2)cc1,0 | |
| CHEMBL3298217,CC(C)c1nc2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1,0 | |
| CHEMBL178938,CNCc1ccc(-c2cccnc2)o1,0 | |
| CHEMBL4648902,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccsc1,1 | |
| CHEMBL4217128,N=c1c(C(=O)NCC(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,0 | |
| CHEMBL1089197,COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1,1 | |
| CHEMBL1822515,COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12,0 | |
| CHEMBL485964,Fc1cc(I)ccc1Nc1c(-c2nnc(NCCN3CCOCC3)o2)ccc(F)c1F,0 | |
| CHEMBL3780032,Cc1cnc(N)nc1OCC(C)(C)CO,0 | |
| CHEMBL4283044,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccn3)o2)cc1,0 | |
| CHEMBL478018,CC(C)CCn1nc(N2CCCCC2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL3120435,CC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1,0 | |
| CHEMBL1503,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,1 | |
| CHEMBL4513633,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COC(C)(C)C)C3)cc2c1,1 | |
| CHEMBL254756,CC(C)CCn1nc(CC2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL3125170,C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1,0 | |
| CHEMBL2430197,Cc1cn2cc(-c3ccc(O)c(O)c3O)nc2s1,1 | |
| CHEMBL1222571,N[C@H]1CC[C@@H](C(=O)Nc2cc3ccnc(O)c3cc2Cl)CC1,0 | |
| CHEMBL176140,CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1,0 | |
| CHEMBL376359,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0 | |
| CHEMBL1096671,COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL2041985,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(F)(F)F)c3)c2)cc1,0 | |
| CHEMBL2396674,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0 | |
| CHEMBL4211454,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,1 | |
| CHEMBL4520212,COC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1 | |
| CHEMBL474425,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1,0 | |
| CHEMBL2207548,Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,1 | |
| CHEMBL1835221,CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O,0 | |
| CHEMBL3699175,CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1,1 | |
| CHEMBL3326468,COc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC,0 | |
| CHEMBL3616801,C[C@@H](N1Cc2cc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0 | |
| CHEMBL1209158,COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1,0 | |
| CHEMBL2349543,COc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1,0 | |
| CHEMBL3354531,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CC2)no1,1 | |
| CHEMBL474430,Cn1c(C(=O)c2ccc(Cl)cc2)cnc1NCCCN1CCCCC1,0 | |
| CHEMBL2387441,COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)n1,0 | |
| CHEMBL4095003,N#Cc1ccc2c(c1)nc(O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1,1 | |
| CHEMBL4176183,CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1)C(C)C,1 | |
| CHEMBL1762280,CCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1,1 | |
| CHEMBL160,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)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,1 | |
| CHEMBL4211655,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)OCCCCCOc1ccc3ccc2cc3c1)C(=O)NS(=O)(=O)C1CC1,1 | |
| CHEMBL3809595,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,0 | |
| CHEMBL1684203,Cc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0 | |
| CHEMBL1684488,CS(=O)(=O)CCON=Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F,0 | |
| CHEMBL590357,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21,1 | |
| CHEMBL560316,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(O)CC2)cc1Cl,0 | |
| CHEMBL2181503,COc1ccc(-c2cnc(N)c(-c3ccc(OC)nc3)c2)cn1,0 | |
| CHEMBL239603,OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1,1 | |
| CHEMBL576255,CCc1nn(CCN)c(CC)c1Oc1cccc(C#N)c1,0 | |
| CHEMBL3126842,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,0 | |
| CHEMBL487167,O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1,1 | |
| CHEMBL2018906,CCSc1nc2cc(OC)ccc2[nH]1,1 | |
| CHEMBL3421917,CCN(CC)CCN=C(Nc1ccnc2cc(Cl)ccc12)C(C)C,0 | |
| CHEMBL257636,Cc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C,0 | |
| CHEMBL558355,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)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL4205961,Oc1nc2cc(Cl)ccc2n1C1CCN(Cc2ccccc2Cl)CC1,1 | |
| CHEMBL4209792,C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1,0 | |
| CHEMBL4468349,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c4c(cccc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL4448075,Cc1nc(-c2nc3ccc(F)cc3n2C)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL1076295,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Cl)C1=O)=N2,0 | |
| CHEMBL3120296,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(C)=O)cc3)cc2n1,1 | |
| CHEMBL2152411,CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1,0 | |
| CHEMBL256951,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC,1 | |
| CHEMBL3288121,CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C,0 | |
| CHEMBL529893,CS(=O)(=O)NCc1cccc2c1S(=O)(=O)N=C2C1=C(O)C2(CC2)N(Cc2ccc(F)c(Cl)c2)C1=O,0 | |
| CHEMBL1224227,CNCCC(c1ccc2ccccc2c1)n1ncnn1,0 | |
| CHEMBL2431146,O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1,0 | |
| CHEMBL4638981,Cc1ccc(C(=O)Nc2ccc(CN3Cc4c[nH]nc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12,0 | |
| CHEMBL454639,Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(C(=O)NC6CC6)cc5C4)nc3c2)n1,0 | |
| CHEMBL3353869,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CCOCC2)no1,1 | |
| CHEMBL4437915,CCCN(CCC)CCOc1ccc2c(O)c3cc(Cl)ccc3nc2c1,1 | |
| CHEMBL1630777,CC(C)CCC1CCC(C)CC1N(C)c1ncnc2[nH]ccc12,1 | |
| CHEMBL60533,CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,1 | |
| CHEMBL4218450,Cc1ccc2c(c1)CC(C)N2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C,1 | |
| CHEMBL596592,Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1,1 | |
| CHEMBL1172521,CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C,0 | |
| CHEMBL470295,CCOc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)(C)C)N(Cc2cccc(Cl)c2)C1=O,0 | |
| CHEMBL4464434,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1N)c1cc-2ccn1,0 | |
| CHEMBL175657,CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21,0 | |
| CHEMBL4279554,Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H]2OC(=O)N(C(C)C)C2=N)no1,0 | |
| CHEMBL1684493,O=C(NOCCO)c1cc(CN2OCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,0 | |
| CHEMBL393307,N#CCCCn1c(Cn2c(=O)n(C(F)F)c3ccncc32)nc2ccccc21,0 | |
| CHEMBL3355195,COc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1,1 | |
| CHEMBL4160008,CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1,0 | |
| CHEMBL1085341,O=C(Nc1cc2ccnc(O)c2cc1Cl)[C@@H]1CCCNC1,0 | |
| CHEMBL4210743,COc1cc2ccc3cc2cc1CCCC(C)(C)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 | |
| CHEMBL2313180,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ccccc4c3)CC2)c(C)c1,1 | |
| CHEMBL3752179,O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2ccnn2)n1,0 | |
| CHEMBL481509,CN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2,0 | |
| CHEMBL471360,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC(=O)N4CCOCC4)cccc32)C(=O)N1Cc1ccccc1,0 | |
| CHEMBL239150,O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1,1 | |
| CHEMBL239078,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2,0 | |
| CHEMBL1277708,Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O,0 | |
| CHEMBL4517602,Oc1c2ccc(OCCCCl)cc2nc2cc(Cl)cc(Cl)c12,0 | |
| CHEMBL1939110,O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c(F)cc2N1,0 | |
| CHEMBL4293041,OC12CC3CC(C1)CC(NCc1ccc(I)s1)(C3)C2,0 | |
| CHEMBL1076293,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cc(Cl)ccc3F)C1=O)=N2,0 | |
| CHEMBL600928,CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C,0 | |
| CHEMBL477171,CC(C)CCn1nc(N2CCCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL2375668,CC(C)CCc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1,0 | |
| CHEMBL447995,Cc1cc(Nc2ccc(C)c(C)c2)n2ncnc2n1,1 | |
| CHEMBL1080279,COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1,1 | |
| CHEMBL1222416,N[C@H](C(=O)Nc1cc2ccnc(O)c2cc1Cl)C1CCCCC1,0 | |
| CHEMBL494627,O=C(NC1CCCCC1)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1 | |
| CHEMBL64391,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1 | |
| CHEMBL577075,CCN(CC)N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O,0 | |
| CHEMBL3125635,Cc1c(Cl)nc(NC(=O)NC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1,0 | |
| CHEMBL4214194,N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1,1 | |
| CHEMBL392194,Cc1cc(=O)oc2c3c(c(O)cc12)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 | |
| CHEMBL2431630,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(F)ccc1F,1 | |
| CHEMBL1215093,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1,0 | |
| CHEMBL2207583,CS(=O)(=O)C[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1,0 | |
| CHEMBL4162340,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2ccnc-2c1O,0 | |
| CHEMBL4437616,O=C(NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1)C1CS(=O)(=O)C1,0 | |
| CHEMBL259741,CCC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL1096540,COc1cc(N2CCN(C3CCN(c4cccc5ccc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL574005,COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1NCc1c(Cl)cccc1Cl,0 | |
| CHEMBL3264503,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)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1 | |
| CHEMBL457175,CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL1223009,Fc1ccc(C(c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)N3C2CCC2)cc1,1 | |
| CHEMBL233892,CC(C)(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21,1 | |
| CHEMBL400636,NCc1ccc2c(c1)nc(Cn1c(=O)n(C3CC3)c(=O)c3ccccc31)n2CCCCF,0 | |
| CHEMBL3125270,CCc1cc(C(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1,0 | |
| CHEMBL241271,O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1,0 | |
| CHEMBL516772,CCOc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)C)N(Cc2ccccc2)C1=O,0 | |
| CHEMBL1641799,CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1,0 | |
| CHEMBL1951332,CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1,1 | |
| CHEMBL4646441,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2ccn1,0 | |
| CHEMBL3828048,CC1Sc2nnc(-c3cc(-c4ccccc4)[nH]n3)n2N=C1c1ccccc1,1 | |
| CHEMBL1780104,CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2[nH]c(-c3ccncn3)nc2C)C1,1 | |
| CHEMBL3759480,COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1,0 | |
| CHEMBL4435266,O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1,1 | |
| CHEMBL3298335,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccc(C#N)cc2)cc1,0 | |
| CHEMBL562984,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1Cl,0 | |
| CHEMBL2325497,N#Cc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1,1 | |
| CHEMBL428223,CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1,0 | |
| CHEMBL3354562,O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1,0 | |
| CHEMBL3408941,O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(C=Cc3ccc(N4CCNCC4)cc3)[nH]nc2c1,0 | |
| CHEMBL4454168,CC1(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CCC(F)(F)CC1,1 | |
| CHEMBL3781803,CCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1,0 | |
| CHEMBL401821,Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1,0 | |
| CHEMBL2207168,N#CC1(n2cc([C@@H](NC(=O)c3nccs3)C3CCCCC3)nn2)CC1,0 | |
| CHEMBL389061,COCC[C@H](CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O,0 | |
| CHEMBL3410045,Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1,0 | |
| CHEMBL2349538,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(F)cc3F)c2C)n1,0 | |
| CHEMBL403046,CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cc(F)cn21,0 | |
| CHEMBL2346735,Cc1nc(C(=O)Nc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,0 | |
| CHEMBL2179515,Cc1noc(-c2ccc3c(c2)c2c(n3CC(F)COc3cc(F)cc(F)c3)CCCC2)n1,0 | |
| CHEMBL1651534,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,0 | |
| CHEMBL4469673,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(C)C)CC4)C3)cc2c1,1 | |
| CHEMBL4226272,C=C(C)[C@@H]1CC[C@]2(CNCCN3CCC(F)(F)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL552127,CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1,0 | |
| CHEMBL3895075,COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2)c2cc(Cl)ccc12,0 | |
| CHEMBL3758639,Cc1cc(-c2ccc(CC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3-4)cc2)ccn1,1 | |
| CHEMBL478019,CC(C)CCn1nc(N2CCOCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL4466654,N#Cc1c(C(F)(F)F)cc(NCc2ccco2)n2c1nc1cc(Cl)c(Cl)cc12,0 | |
| CHEMBL4208941,C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N)ncnc21,0 | |
| CHEMBL1684704,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](NC2CCOCC2F)C1,1 | |
| CHEMBL592454,O=C(O)CCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0 | |
| CHEMBL4471387,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1,1 | |
| CHEMBL427710,CCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1,0 | |
| CHEMBL1223235,c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1 | |
| CHEMBL3264175,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)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C,1 | |
| CHEMBL2181618,Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21,0 | |
| CHEMBL2332068,COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,0 | |
| CHEMBL2012902,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2,0 | |
| CHEMBL3751935,O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1,0 | |
| CHEMBL4638115,COc1cc2nc3ccc(Nc4cccc(OC(F)(F)F)c4)cc3c(O)c2cc1Cl,0 | |
| CHEMBL4648846,CN1CCCN(C)P1(=O)c1ccc(C(F)(F)F)cc1,0 | |
| CHEMBL3906031,NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1,0 | |
| CHEMBL4166233,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2oc(CN3CCOCC3)nc2c1,1 | |
| CHEMBL3422291,COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN3CCCCC3)c3ccccc3)c2n1,1 | |
| CHEMBL1683888,CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1,1 | |
| CHEMBL3747207,Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1,1 | |
| CHEMBL4126966,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2ccccc2C)cc1Cl,0 | |
| CHEMBL1241348,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O,0 | |
| CHEMBL3356704,C=CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)cc1,1 | |
| CHEMBL1834420,NC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1,0 | |
| CHEMBL492720,Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2ncnc2n1,0 | |
| CHEMBL2322471,O=S(=O)(Nc1ccc(O)c(CO)c1)c1ccc(-c2ccc(Br)cc2)cc1,1 | |
| CHEMBL2407897,CN(C)Cc1ccc(C=Cc2[nH]nc3cc(C=C4C(=O)Nc5ccccc54)ccc23)cc1,0 | |
| CHEMBL595248,CC(C)S(=O)(=O)c1cccc(Oc2ccc(Cl)c(-n3cnc4c(C(F)(F)F)cccc43)c2)c1,1 | |
| CHEMBL259648,CC(C)NCC1CCC2(CC1)OOC1(CCCCC1)OO2,0 | |
| CHEMBL247774,CCOC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1,0 | |
| CHEMBL589135,O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1,1 | |
| CHEMBL4536375,CC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C,0 | |
| CHEMBL392350,CCN(Cc1cccc(OCc2noc(-c3ccccc3F)n2)c1)C1CCN(C2CC(C)C(C)C2)C1,1 | |
| CHEMBL261246,Cn1c(-c2cccnc2)nc2ccc(-c3ccccc3Cl)c(CN)c21,0 | |
| CHEMBL2159745,N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1,0 | |
| CHEMBL2313183,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4cc(C(=O)O)ccc4c3)CC2)c(C)c1,0 | |
| CHEMBL4647540,CCOP(C)(=O)c1ccc(C(F)(F)F)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 | |
| CHEMBL3747584,Cc1c(-c2cccnc2)n(C)c2ccccc12,1 | |
| CHEMBL556947,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(N6CCN(C)CC6)cc5)cc4)nc32)CC1,0 | |
| CHEMBL4438095,CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N,0 | |
| CHEMBL3603870,O=C(N1CCCC1)n1cnc(S[C@@H]2C[C@H]3CC[C@@H]2C3)n1,0 | |
| CHEMBL560775,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1,0 | |
| CHEMBL3234880,Cc1cccc(Nc2sc(-c3ccc(F)cc3F)cc2C(N)=O)n1,1 | |
| CHEMBL4282131,COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1,0 | |
| CHEMBL560652,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1,0 | |
| CHEMBL245552,Cc1ccc(S(=O)(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)cc1,0 | |
| CHEMBL1412368,O=C1CC(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1,0 | |
| CHEMBL592670,O=C([C@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,0 | |
| CHEMBL3603952,C=C1C(=O)O[C@H]2[C@H]1CC/C(C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21,0 | |
| CHEMBL4216374,CC(c1ccc(OC(F)(F)F)cc1)N1CCC(n2c(O)nc3ccccc32)CC1,0 | |
| CHEMBL494986,CC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21,1 | |
| CHEMBL482163,CN1CCN(C(=O)c2ccc3c(c2)CC(C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1,0 | |
| CHEMBL559465,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1F,0 | |
| CHEMBL4170699,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)OCO2,1 | |
| 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 | |
| CHEMBL3353864,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCCC2)no1,1 | |
| CHEMBL2420514,CCc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3n(C)n2)cc1,0 | |
| CHEMBL551186,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1,1 | |
| CHEMBL454654,Nc1nccc(-c2ccc3[nH]c(C4COc5ccccc5C4)nc3c2)n1,0 | |
| CHEMBL1222499,Cc1nccn1-c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1 | |
| CHEMBL4438748,CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,1 | |
| CHEMBL3817879,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1,0 | |
| CHEMBL1290155,O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3,0 | |
| CHEMBL3810042,CC(C)OC(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1,0 | |
| CHEMBL4163521,C=C(C)[C@@H]1CC[C@]2(NCCC3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL4563608,COc1ccccc1CN1C(=O)CN(C(=O)c2cc3cc(C4CC4)ccc3[nH]2)C[C@@H]1Cc1ccccc1,0 | |
| CHEMBL486559,OCCCCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0 | |
| CHEMBL4475689,CN1CCN(c2ccc(Nc3cc(-c4cccs4)[nH]n3)cc2)CC1,0 | |
| CHEMBL2018921,COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1,0 | |
| CHEMBL2011145,CCC1=C(C(=O)CC2CCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1,1 | |
| CHEMBL2387440,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C,0 | |
| CHEMBL1087469,CCCN(CCCNc1ccnc2cc(Cl)ccc12)CC1CC1,0 | |
| CHEMBL1201770,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0 | |
| CHEMBL1828769,CC(C)n1ccnc1N=C(N)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL2431626,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cccc(Oc2ccccc2)c1,1 | |
| CHEMBL3929927,Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12,1 | |
| CHEMBL590600,O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1,0 | |
| CHEMBL1779978,Cc1cccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4)oc3C)C2)n1,1 | |
| CHEMBL4539054,Cc1ccccc1OCC(=O)Nc1ccc2cn(C(C)C)nc2c1,1 | |
| CHEMBL523034,COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1,0 | |
| CHEMBL2152423,COC(=O)N(C)[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL2147102,O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1F,0 | |
| CHEMBL4127493,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)c(F)c3)o2)cc1,0 | |
| CHEMBL4561344,CC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1,0 | |
| CHEMBL395208,NC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1Cl,0 | |
| CHEMBL3410047,COc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1,0 | |
| CHEMBL2387424,COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)n1,0 | |
| CHEMBL4634780,Oc1c2cc(OCc3ccc(C(F)(F)F)cc3)ccc2nc2cc(F)cc(F)c12,0 | |
| CHEMBL4170562,CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)NC1COC1,1 | |
| CHEMBL4447542,COc1ccc(CNS(=O)(=O)c2cc3ccccc3[nH]2)cc1,1 | |
| CHEMBL3120672,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)c5ncc(C)s5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0 | |
| CHEMBL2017961,CC(Oc1ccccc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,0 | |
| CHEMBL1085082,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CCNCC1,0 | |
| CHEMBL3403619,O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,0 | |
| CHEMBL3353972,CC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C,1 | |
| CHEMBL560537,O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1,1 | |
| CHEMBL4644718,COC(=O)c1ccc2c(C(=Nc3ccc(-n4c(C)ccc4CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,1 | |
| CHEMBL1097181,COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(C)cc(C)nc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL2332056,O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1cccc(F)c1,0 | |
| CHEMBL4469223,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(O)c3ccccc3c2c1,0 | |
| CHEMBL2206290,CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1,0 | |
| CHEMBL4648102,COc1cc(-c2cncc(-c3ccc(OC4CCNCC4)cc3)c2C)cc(OC)c1OC,0 | |
| CHEMBL4162911,COc1cc2c(NC3CCN(C4CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,0 | |
| CHEMBL1215527,CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1CC1CC1,1 | |
| CHEMBL3651953,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1,0 | |
| CHEMBL3818560,CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O,1 | |
| CHEMBL1673014,CC(C)N=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL3220755,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)Nc2ccc(-c3ccccc3)cc2)CC=CC=C[C@H](O)[C@H](C)[C@H]1O,1 | |
| CHEMBL4450502,CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1,1 | |
| CHEMBL4215691,Fc1cccc(-n2cnc3c(NCc4nc5ccccc5o4)nc(N4CCOCC4)nc32)c1,1 | |
| CHEMBL3827026,C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL3617331,CNc1nc(NCCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1,1 | |
| CHEMBL2178424,O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(O)nc3ncccc32)CC1,0 | |
| CHEMBL4643993,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cc(F)ccc4c3)nn2)CC1,0 | |
| CHEMBL4448494,Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C,0 | |
| CHEMBL2041980,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,0 | |
| CHEMBL1290264,CN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1,0 | |
| CHEMBL1673012,CN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL3758274,CC(NCCCNc1ccnc2cc(Cl)ccc12)C12CC3CC(CC(C3)C1)C2,1 | |
| CHEMBL567358,CC(C)C=CC[C@@H]1CN(C2CCCC2)C(O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0 | |
| CHEMBL1094557,COc1cc(N2CCN(C3CCN(c4cccc5cc(C(F)(F)F)cnc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL4647910,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1,1 | |
| CHEMBL4440098,CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,0 | |
| CHEMBL1079920,CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2,0 | |
| CHEMBL2337935,Cn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1,1 | |
| CHEMBL2397485,C[C@@](Cc1ccccc1)(NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O,0 | |
| CHEMBL3220754,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)C2CCCCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1 | |
| CHEMBL572953,CCc1nn(CCO)c(C(F)(F)F)c1Cc1cc(Cl)cc(Cl)c1,0 | |
| CHEMBL567510,CCc1nn(CCO)c(CC)c1Oc1cc(Cl)cc(C#N)c1,0 | |
| CHEMBL1828764,CC(C)n1ccnc1N=C(NCC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL1098402,CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1,1 | |
| CHEMBL2408318,Cc1ccc(NC(=O)c2ccoc2)cc1-c1nc2ncccc2o1,1 | |
| CHEMBL4639240,COc1cc(F)c2c(O)c3cc(Oc4ccc(OC(F)(F)F)cc4)ccc3nc2c1,0 | |
| CHEMBL3235779,Cc1cccc2c1n(C)c(=N)n2CCOc1ccc(Cl)cc1,0 | |
| CHEMBL2402784,COc1ccncc1CNCCNc1ccnc2cc(Cl)ccc12,0 | |
| CHEMBL4636208,CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1,0 | |
| CHEMBL4647988,CC(C)CC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C(C)C,1 | |
| CHEMBL1084324,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCCC1c1ccccc1,0 | |
| CHEMBL259995,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccsc3)nn(CCC3CC3)c1=O)=N2,0 | |
| CHEMBL4470309,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C5CCCC4CC5)C3)cc2c1,1 | |
| CHEMBL485214,O=C(Nc1ccc(-c2c[nH]cn2)cc1)C1COc2ccccc2O1,1 | |
| CHEMBL1673024,CC(C)N1C(=O)C(=O)N=C1NC(=NCCCN(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL1923617,CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O,0 | |
| CHEMBL2204009,CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2ccc(O)nc2)n1,1 | |
| CHEMBL2181488,Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1,0 | |
| CHEMBL4636500,Cc1ccnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2C)c1,0 | |
| CHEMBL134915,COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC,1 | |
| CHEMBL4633496,Cc1ccc(Nc2nc(-c3cc(C(F)(F)F)ccc3F)co2)cc1,1 | |
| CHEMBL4445805,Cc1cnc(NC(=O)CCCOc2cncc(Cl)c2)s1,1 | |
| CHEMBL3827111,CC1(C)C(=O)N(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C(=S)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0 | |
| CHEMBL2386158,N#Cc1ccc(NC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)cn1,0 | |
| CHEMBL3287921,Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)c(F)c1,0 | |
| CHEMBL3120443,CC(C)C[C@H]1C(=O)N[C@@H](c2cccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1,0 | |
| CHEMBL390642,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2,1 | |
| CHEMBL1780103,Cc1noc([C@@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1,1 | |
| CHEMBL2181777,Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(C=CC(=O)O)cc5)CCC4)cc3n2C)nc1,0 | |
| CHEMBL4643088,CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CC(N)=O)CC1,1 | |
| CHEMBL1683899,CN(C)CC1(c2cccc3ccccc23)CCCCC1,1 | |
| CHEMBL4635893,CC(C)(C)n1nc(Oc2cc(Cl)ccn2)c2c(N)ncnc21,0 | |
| CHEMBL3236549,CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1,0 | |
| CHEMBL568770,O=C(NCc1ccc(Cl)cc1Cl)c1ccc(O)nc1,0 | |
| CHEMBL4522028,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCN(C(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12,0 | |
| CHEMBL1095121,CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12,0 | |
| CHEMBL4474963,O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4)cnc3[nH]2)c1)N1CC[C@@H](F)C1,0 | |
| CHEMBL1552719,COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,1 | |
| CHEMBL245355,NC1CN(c2ncccn2)CC1c1ccc(Cl)cc1Cl,0 | |
| CHEMBL257195,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)=N2,0 | |
| CHEMBL4445585,c1cc(NCCCCN2CCOCC2)c2ccc3c(ccc4c(NCCN5CCOCC5)ccnc43)c2n1,0 | |
| CHEMBL1828785,CC(C)(C)C(=O)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)(C)C,0 | |
| CHEMBL4641400,COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1,1 | |
| CHEMBL4171334,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)cc(C(F)(F)F)n3)c(F)c2)o1)C(C)C,0 | |
| CHEMBL2431534,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F,0 | |
| CHEMBL4435270,FC(F)(F)CC(c1cccs1)c1c(C2CCCC2)[nH]c2cc(C(F)(F)F)ccc12,0 | |
| CHEMBL4128466,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1ccc(C(F)(F)F)cc1,0 | |
| CHEMBL518444,CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1 | |
| CHEMBL411288,CC(C)CCn1nc(-c2ccn(C)c2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL1765995,O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(OCc3ccccc3)ccc2C1,1 | |
| CHEMBL1630091,CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1,0 | |
| CHEMBL3747011,Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1,0 | |
| CHEMBL4644292,Cc1ccc(NC(=O)c2ccc([S+](C)[O-])cc2)cc1Nc1nccc(-c2cccnc2)n1,0 | |
| CHEMBL2181297,Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1,0 | |
| CHEMBL2172212,NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2,0 | |
| CHEMBL3315062,CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21,1 | |
| CHEMBL3580755,COC(=O)Nc1ccc(-c2[nH]c([C@H](CC(=O)N3CCOCC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,1 | |
| CHEMBL2397493,Cc1ccccc1C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O,1 | |
| CHEMBL4467513,CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,0 | |
| CHEMBL3220752,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(CC(C)C)CC(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,1 | |
| CHEMBL1684212,COc1cccc(OCc2nc(O)c3cc(-c4cn[nH]c4)ccc3n2)c1,1 | |
| CHEMBL113,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0 | |
| CHEMBL1088514,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1OC(F)(F)F,1 | |
| CHEMBL3752047,CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1,0 | |
| CHEMBL1684061,Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCO)cnc21,0 | |
| CHEMBL4171418,C=C(C)[C@@H]1CC[C@]2(NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL563177,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(=O)O,0 | |
| CHEMBL4212501,CCSc1ccc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cn1,0 | |
| CHEMBL2165296,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O,0 | |
| CHEMBL3361386,COc1cc2nc(C)c(-c3ccc(F)cc3C)c(O)c2cc1Cl,0 | |
| CHEMBL4638219,Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1noc2c1CCCC2,1 | |
| CHEMBL524818,CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O,0 | |
| CHEMBL3354546,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCCCC2)no1,1 | |
| CHEMBL4435170,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0 | |
| CHEMBL4467546,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)c(-c2ccccc2)cc1O,0 | |
| CHEMBL2312301,COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1,1 | |
| CHEMBL3235767,Cn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccccc21,0 | |
| CHEMBL1076411,COc1cc(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 | |
| CHEMBL4586210,Oc1c2ccc(OCCCC(F)(F)F)cc2nc2cc(F)cc(F)c12,0 | |
| CHEMBL1215453,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCCN(C)C)NC2,0 | |
| CHEMBL599792,COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC,0 | |
| CHEMBL4228854,C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL4537527,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,0 | |
| CHEMBL4228122,COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCN2C,0 | |
| CHEMBL1276549,CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC)o1,0 | |
| CHEMBL4278682,COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1,0 | |
| CHEMBL1923167,COc1cccc(CNC(=O)c2c[nH]c3cc(-c4ccncc4)ccc23)c1,1 | |
| CHEMBL3421925,CCN(CC)CCCN=C(Nc1ccnc2cc(Cl)ccc12)c1cccnc1,0 | |
| CHEMBL3259901,Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1,0 | |
| 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 | |
| CHEMBL590478,O=C(c1ccc(N2CCOCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1 | |
| CHEMBL1650424,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(C#CCO)c1=O,0 | |
| CHEMBL476270,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)=N2,0 | |
| CHEMBL1630786,C[C@@H]1CC[C@H]([C@@H](C)COCC(=O)NCc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1 | |
| CHEMBL1945846,CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1,0 | |
| CHEMBL4204438,CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1,1 | |
| CHEMBL259647,C1CCC(NCC2CCC3(CC2)OOC2(CCCCC2)OO3)CC1,1 | |
| CHEMBL392760,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,0 | |
| CHEMBL4456818,COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0 | |
| CHEMBL3747562,CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1,0 | |
| CHEMBL470392,N#Cc1cnc2nc(Nc3ccc(CN4CCOCC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1,1 | |
| CHEMBL4455438,NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1,0 | |
| CHEMBL270641,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(=O)NO)ccc3N2)c1=O,0 | |
| CHEMBL3120776,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)c5cc[nH]n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0 | |
| CHEMBL1076289,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(F)c3F)C1=O)=N2,0 | |
| CHEMBL4633567,N#Cc1ccc2c(c1)nc(O)n2C12CC(c3nnc(-c4ccncn4)n3-c3ccccc3Cl)(C1)C2,1 | |
| CHEMBL1223377,CC(C)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1,1 | |
| CHEMBL2152401,N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL3093461,CC[C@@H](Cn1ccc2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl,1 | |
| CHEMBL4641564,O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(OC(F)(F)F)c3)C2=O)cc1)N1CCOCC1,0 | |
| CHEMBL3617002,O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1,1 | |
| CHEMBL4167912,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(C)C,1 | |
| CHEMBL2207157,N#CC1(n2cc([C@@H](NC(=O)c3ccc(F)cc3)C3CCCCC3)nn2)CC1,1 | |
| CHEMBL2322493,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(F)cc2F)cc1,1 | |
| CHEMBL4636120,COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F,0 | |
| CHEMBL2207163,CNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,0 | |
| CHEMBL1774638,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(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL1684207,COCCNC(=O)c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0 | |
| CHEMBL3354535,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CCOCC2)no1,1 | |
| CHEMBL356066,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,1 | |
| CHEMBL1828767,CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)(C)C,0 | |
| CHEMBL2179805,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,1 | |
| CHEMBL549326,CC1=C2C[C@H]3[C@@H](CC[C@@H]4c5c[nH]nc5CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,1 | |
| CHEMBL1673023,CC(C)N1C(=O)C(=O)N=C1N=C(NCCN1CCCC1)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL3672392,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4ncon4)c3)cc12,0 | |
| CHEMBL4164676,CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4ccsc4n3)c(F)c2)o1)C(C)C,1 | |
| CHEMBL1922038,COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCN(C)C)c1,1 | |
| CHEMBL4475972,CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)[C@@H](C)C1,1 | |
| CHEMBL3408616,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL3422287,COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN3CCCCC3)C(C)C)c2n1,1 | |
| CHEMBL3265234,COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1,0 | |
| CHEMBL1630800,C[C@@H]1CCN(C(=O)CC2CC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1 | |
| CHEMBL4584196,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1OC)OC(C)(CC)C=C2Cl,0 | |
| CHEMBL549327,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5nc(C)sc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0 | |
| CHEMBL517561,Nc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)oc3c2)n1,0 | |
| CHEMBL2402276,CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O,1 | |
| CHEMBL4293597,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)cc3)c(F)c2)C(=O)O1,0 | |
| CHEMBL4209345,C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)ncnc21,0 | |
| CHEMBL3397057,COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0 | |
| CHEMBL1922981,Cn1cc(C=C2C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3)cccc21,1 | |
| CHEMBL2181299,COc1ccc(-c2cc(-c3ccc(-c4nnc(C)o4)cc3)cnc2N)cn1,1 | |
| CHEMBL3354528,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccccc2)no1,1 | |
| CHEMBL577271,CCc1nn(CCO)c(CC)c1Oc1cc(F)cc(C#N)c1,0 | |
| CHEMBL3357433,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCN1CCOCC1,0 | |
| CHEMBL1587877,COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1,1 | |
| CHEMBL256252,Cn1cnc2ccc(-c3ccccc3CO)c(CN)c21,0 | |
| CHEMBL4452300,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)NC1=O)c1nc-2c[nH]1,0 | |
| CHEMBL2207172,N#CC1(n2cc([C@@H](NC(=O)c3ncco3)C3CCCCC3)nn2)CC1,0 | |
| CHEMBL2431650,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccccc1F,1 | |
| CHEMBL511990,OC[C@@H]1CCCN1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1,0 | |
| CHEMBL4568323,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12,0 | |
| CHEMBL2376919,O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1,1 | |
| CHEMBL4589472,CCN(CC)CCCC(C)Nc1ccnc2c(NC(C)CCCN(CC)CC)ccnc12,0 | |
| CHEMBL1215092,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1,0 | |
| CHEMBL2159748,N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2,0 | |
| CHEMBL4172422,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2ccccc2c1,1 | |
| CHEMBL2332097,COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1,1 | |
| CHEMBL258027,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)=N2,0 | |
| CHEMBL4210243,CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4ccnn4C)c3c2)cc1,1 | |
| CHEMBL3408841,CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1C=CC(=O)O,0 | |
| CHEMBL3354548,CC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1,0 | |
| CHEMBL2152421,N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1,0 | |
| CHEMBL2311578,Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1,1 | |
| 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 | |
| CHEMBL403858,O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1,0 | |
| CHEMBL4545710,Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL462194,COC(=O)c1ccc2c(c1)CC(c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)CO2,1 | |
| CHEMBL4454856,COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@H](NC(=O)C=Cc1cccc(Cl)c1)c1nc-2c[nH]1,0 | |
| CHEMBL3220751,CCN(CC)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 | |
| CHEMBL4438126,Cc1nc(-c2nc3cccc(C)c3n2C)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL519101,O=C(Nc1ccc(-c2cn[nH]c2)cc1F)C1COc2ccccc2C1,0 | |
| CHEMBL2207576,N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1,0 | |
| CHEMBL563505,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1Cl,0 | |
| CHEMBL260595,CN(C)CCNC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2,0 | |
| CHEMBL3354561,O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1,0 | |
| CHEMBL548610,CC(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,1 | |
| CHEMBL511637,Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)cc1Cl,1 | |
| CHEMBL3357880,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)O,0 | |
| CHEMBL515943,CCN(CC)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O,1 | |
| CHEMBL4168071,C=C(C)[C@@H]1CC[C@]2(NCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL4474563,CC(C)OC(=O)OC(C)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 | |
| CHEMBL4634138,CCOC(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,1 | |
| CHEMBL1169631,CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C,1 | |
| CHEMBL519269,COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(C)cc2C1,1 | |
| CHEMBL1762427,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1,0 | |
| CHEMBL485768,Fc1cc(I)ccc1Nc1c(-c2nnc(NCCCN3CCOCC3)o2)ccc(F)c1F,0 | |
| CHEMBL4450648,Cc1nc(C(=O)NC(C)(C)C2CC2)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL253005,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccsc3)nn(CCC3CC3)c1=O)=N2,1 | |
| CHEMBL2207171,CS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1,0 | |
| CHEMBL2387432,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(F)cc1F,0 | |
| CHEMBL494619,O=C(Nc1cccc2ccccc12)N1Cc2ccccc2N(CCN2CCOCC2)C1=O,1 | |
| CHEMBL2181498,COc1ccc(-c2cc(-c3ccc(NS(C)(=O)=O)cc3)cnc2N)cn1,0 | |
| CHEMBL518647,CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1,0 | |
| CHEMBL2346711,Cc1c(C(=O)Nc2cccc(Cl)n2)nn(C)c1-c1ccc(F)cc1,0 | |
| CHEMBL1096530,COc1cc(N2CCN(C3CCN(c4c(F)ccc5cccnc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL4173088,Cc1ccncc1C#CCN,1 | |
| CHEMBL4639257,Cc1ccc(NC(=O)c2ccc(P(C)(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0 | |
| CHEMBL481553,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(Cl)cc2C1,0 | |
| CHEMBL1684208,O=C(NC1CC1)c1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2,0 | |
| CHEMBL3752147,N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1,0 | |
| CHEMBL4459562,O=C(c1ccc(OCC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1,0 | |
| CHEMBL3800155,COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCCO1,0 | |
| CHEMBL3422294,CCN(CC)CC(C)(C)CN=C(Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)c1ccccc1,0 | |
| CHEMBL2030298,Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)nc2ccccc2c1O,0 | |
| CHEMBL4455744,CC(=NN=C(N)N)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C,0 | |
| CHEMBL4210264,C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21,0 | |
| CHEMBL255306,Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1,0 | |
| CHEMBL4245848,C[C@@H]1CC[C@H]2[C@@H](O)[C@H](OC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3O)[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,1 | |
| CHEMBL4444213,Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1,0 | |
| CHEMBL2398479,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0 | |
| CHEMBL4529787,CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C,0 | |
| CHEMBL4277680,O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0 | |
| CHEMBL4526829,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(C3(O)COC3)c2)[C@@H](Cc2ccccc2)C1,1 | |
| CHEMBL3582243,CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,1 | |
| CHEMBL2376920,Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1,1 | |
| CHEMBL443942,CCc1[nH]nc2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,0 | |
| CHEMBL3759968,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,0 | |
| CHEMBL4129852,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2ccc(Cl)cc2)cc1Cl,0 | |
| CHEMBL1650432,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O,0 | |
| CHEMBL2331562,O=C(Nc1ccc(-c2cn[nH]c2)cc1)N(CCO)Cc1ccccc1,0 | |
| CHEMBL3746329,O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1,0 | |
| CHEMBL1684699,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)(C(C)C)C1,0 | |
| CHEMBL4288408,CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2,1 | |
| CHEMBL3401708,Clc1ccc2c(NCCNCc3ccc(-c4cccnc4)s3)ccnc2c1,1 | |
| CHEMBL504703,COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1,1 | |
| CHEMBL1762428,CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)no1,0 | |
| CHEMBL1222502,c1ccc(Cn2nnnc2C(c2ccc(-c3csnn3)cc2)N2CCCN(C3CCC3)CC2)cc1,1 | |
| CHEMBL4570783,CCN(CC)c1ccc(C=NNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(O)c1,0 | |
| CHEMBL563648,N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F,0 | |
| CHEMBL4528823,O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4F)cnc3[nH]2)c1)N1CCCC1,1 | |
| CHEMBL2401977,O=C(C=C(O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@H]1CCC[C@@H]1O,0 | |
| CHEMBL4640759,CCOP(C)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,0 | |
| CHEMBL1673011,CC(C)N1C(=O)C(=O)N=C1NC(=NOCc1ccccc1)Nc1ccc(Cl)c(Cl)c1,1 | |
| CHEMBL4634281,C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F,0 | |
| CHEMBL256324,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(Cc3ccccn3)c1=O)=N2,0 | |
| CHEMBL1209556,CC(C)CC1n2cncc2CN(Cc2ccc(C(F)(F)F)cc2)S1(=O)=O,1 | |
| CHEMBL1669594,COCCOCCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1 | |
| CHEMBL3354543,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)CN2CCS(=O)(=O)CC2)no1,0 | |
| CHEMBL4286495,CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12,0 | |
| CHEMBL4216192,Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)c(C)c1,1 | |
| CHEMBL560740,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1,0 | |
| CHEMBL1079761,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC(F)(F)F)C1=O)=N2,1 | |
| CHEMBL232178,CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(=O)O)cc2Cl)c(Cl)c1,1 | |
| CHEMBL3398641,COC(=O)Nc1ccc(-c2[nH]c([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1,0 | |
| CHEMBL2312657,O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1Br,1 | |
| CHEMBL1922136,COc1cccc(CNC(=O)c2cn(C)c3nc(-c4cn[nH]c4)ccc23)c1,1 | |
| CHEMBL4173085,CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)s2)cc1,1 | |
| CHEMBL4460245,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,0 | |
| CHEMBL4637603,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CC[C@H](N)C1,0 | |
| CHEMBL604085,COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC,0 | |
| CHEMBL4522212,CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(O)nccn23)c1,0 | |
| CHEMBL1861531,ON=C(NC1CCCCC1)c1cccnc1Oc1ccccc1,0 | |
| CHEMBL3760015,CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2ccccc12,0 | |
| CHEMBL4443115,CCN(CC)Cc1c(C(=O)NN=Cc2ccc(N(CC)CC)cc2O)nnn1-c1nonc1N,1 | |
| CHEMBL230261,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2,1 | |
| CHEMBL4578545,CS(=N)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,0 | |
| CHEMBL2338696,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O,0 | |
| CHEMBL4453993,CN1CCN(c2cccc(OC(=O)N3CCC(c4ccc(F)cc4)CC3)c2)CC1,1 | |
| CHEMBL564893,O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccnc(OCC(F)(F)F)c1,0 | |
| CHEMBL3355211,COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL2181480,COc1ccc(-c2cc(-c3cccc(C(N)=O)c3)cnc2N)cn1,0 | |
| CHEMBL4590188,CC(C)CSc1nncc(-c2cnnc(SCC(C)C)n2)n1,0 | |
| CHEMBL590477,O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1,1 | |
| CHEMBL2018924,COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1,1 | |
| CHEMBL4591302,CCN(CC)CCOc1ccc2c(O)c3ccc(Br)cc3nc2c1,0 | |
| CHEMBL2396674,CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,0 | |
| CHEMBL4441475,CCn1ccc2c3c(O)cc(-c4cccc(F)c4)nc3ccc21,1 | |
| CHEMBL4567073,CC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1,1 | |
| CHEMBL3603869,O=C(N1CCCC1)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1,0 | |
| CHEMBL3758682,COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1,0 | |
| CHEMBL461890,CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1,1 | |
| CHEMBL3234544,CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21,1 | |
| CHEMBL1778602,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21,1 | |
| CHEMBL1859664,CCCCCC(C)NCc1coc(-c2ccc(OCC)cc2)n1,0 | |
| CHEMBL3259907,Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL2349540,Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)c(Cl)c3)c2C)n1,0 | |
| CHEMBL2181775,Cn1c(-c2ccc(Cl)cc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCC3)cc21,0 | |
| CHEMBL188265,CCCON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOCCC)cc3)o2)cc1,0 | |
| CHEMBL2207592,CC(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1,0 | |
| CHEMBL4165784,COc1cnc(-c2cccs2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1 | |
| CHEMBL3410036,Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12,0 | |
| 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 | |
| CHEMBL1828766,CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1CC(C)(C)C,1 | |
| CHEMBL230489,C[C@H](Cc1cccc(CC(=O)NCc2ccc(OC(F)(F)F)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1,1 | |
| CHEMBL4437341,N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1,0 | |
| CHEMBL4534062,COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4O)[C@@H](Cc4ccccc4)C3)cc2c1,1 | |
| CHEMBL3355179,CCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1,0 | |
| CHEMBL4279648,COc1cc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,0 | |
| CHEMBL2431532,COc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F,1 | |
| CHEMBL562666,CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5n[nH]c(O)c5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0 | |
| CHEMBL403189,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)=N2,0 | |
| CHEMBL265190,CC(C)CCn1nc(C2CCCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL1669552,Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,1 | |
| CHEMBL480164,O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F,1 | |
| CHEMBL239745,CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)cc1)O2,1 | |
| CHEMBL4436425,Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5cccnc5Cl)cn4n3)c2)o1,0 | |
| CHEMBL1935594,CC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21,0 | |
| CHEMBL1808617,CC(C)(C)OC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1,0 | |
| CHEMBL565830,CCc1nn(CCN)c(CC)c1Oc1cc(Cl)cc(C#N)c1,0 | |
| CHEMBL1860573,CCCCCC(C)NCc1coc(-c2cccc(OC)c2)n1,0 | |
| CHEMBL252010,CCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O,1 | |
| CHEMBL252398,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CC3CCC3)c1=O)=N2,1 | |
| CHEMBL243878,O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CCCC1,1 | |
| CHEMBL3182437,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,1 | |
| CHEMBL3357882,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCOP(=O)(O)OC(C)(C)C,0 | |
| CHEMBL2012795,Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO,0 | |
| CHEMBL1083113,CN1CCC(C(=O)Nc2cc3ccnc(O)c3cc2Cl)CC1,0 | |
| CHEMBL541914,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(=O)N4CCNC4)ccc3N2)c1=O,0 | |
| CHEMBL246981,NC1CN(c2ccnc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl,0 | |
| CHEMBL4571969,CC(O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1,1 | |
| CHEMBL595224,CS(=O)(=O)c1cccc(Oc2cccc(-n3c(-c4ccccc4)nc4c(C(F)(F)F)cccc43)c2)c1,1 | |
| CHEMBL256946,CC(C)(C)CCn1nc(CC2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL3114830,NCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O,0 | |
| CHEMBL595689,Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1,0 | |
| CHEMBL253534,CN(c1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)(C)C)c1=O)=N2)S(C)(=O)=O,1 | |
| CHEMBL4634018,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CC[C@@H](O)CC1,0 | |
| CHEMBL1780111,CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1,1 | |
| CHEMBL2322703,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nc(C(C)(O)C(F)(F)F)n(C)n1,1 | |
| CHEMBL257408,CC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL2402786,Clc1ccc2c(NCCCNCc3ccccc3)ccnc2c1,0 | |
| CHEMBL4128319,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl,0 | |
| CHEMBL2031506,Cc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1,0 | |
| CHEMBL1762289,CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1,1 | |
| CHEMBL2312648,CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1,1 | |
| CHEMBL4212409,CCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1,1 | |
| CHEMBL243032,CCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21,0 | |
| CHEMBL1650444,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(Cl)ccc2Cl)c1=O,0 | |
| CHEMBL3120762,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(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C,0 | |
| CHEMBL3354935,CC(C)(NC(=O)c1nn(C(C)(C)C)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1 | |
| CHEMBL213754,CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1,0 | |
| CHEMBL3289421,O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12,0 | |
| CHEMBL3742031,Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H](O)C#N)no1,1 | |
| CHEMBL3357894,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)OC,0 | |
| CHEMBL4160061,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2ccn(C)c2c1,1 | |
| CHEMBL1778756,Cn1c(-c2ccc(C(F)(F)F)cn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0 | |
| CHEMBL4647391,COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCCC1,1 | |
| CHEMBL592692,O=S(=O)(NC1CCN(CCCO)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,1 | |
| CHEMBL2346736,Cc1nc(C(=O)Nc2ccc(F)cn2)c(C)n1-c1ccc(F)cc1,0 | |
| CHEMBL577785,COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1,1 | |
| CHEMBL1684702,CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1,0 | |
| CHEMBL1684074,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C(CO)CO)cnc21,0 | |
| CHEMBL4172161,C=C(C)[C@@H]1CC[C@]2(NCCN3CCC4(C3)CN(S(C)(=O)=O)C4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL3355216,CC(C)COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL1684196,Oc1nc(C2CCc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12,0 | |
| CHEMBL1778600,Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(=O)O)cs4)cc3)cc21,0 | |
| CHEMBL2322979,Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl,0 | |
| CHEMBL4555210,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OCCF)cc2)CC1,1 | |
| CHEMBL4648988,Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0 | |
| CHEMBL1922140,COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCN(C)CC2)c1,1 | |
| CHEMBL2346752,Cc1cc(S(=O)(=O)C2CC2)cc(=O)n1[C@@H](CC1CCCCO1)C(=O)Nc1ncc(Cl)s1,0 | |
| CHEMBL2376577,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1,1 | |
| CHEMBL563106,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1,0 | |
| CHEMBL1859828,COc1cc(C)ccc1Oc1ncccc1C(=NC1CCCCC1)NO,0 | |
| CHEMBL492529,Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1,0 | |
| CHEMBL3357901,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(=O)N(C)C,0 | |
| CHEMBL4163064,C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=N)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL1684049,CC(N)C1(c2cccc3ccccc23)CCCCC1,0 | |
| CHEMBL1209558,CC(C)CC1n2cncc2CN(CC2CC2)S1(=O)=O,0 | |
| CHEMBL4639460,CC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1,1 | |
| CHEMBL399654,CC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,1 | |
| CHEMBL3359927,C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12,1 | |
| CHEMBL4633707,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC1,0 | |
| CHEMBL1807918,CC(C)C(=O)Nc1ccc2cn(-c3ccc(Cl)cc3)nc2c1,0 | |
| CHEMBL3120286,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(S(C)(=O)=O)cc3)cc2n1,0 | |
| CHEMBL1276193,CCN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1,1 | |
| CHEMBL207012,NC(=O)c1sc2ncccc2c1N,0 | |
| CHEMBL2387428,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)nc1,0 | |
| CHEMBL450192,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)NCCN(C)C)[C@@]12C,0 | |
| CHEMBL227089,COc1cc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2cc1OC,0 | |
| CHEMBL1630098,Cc1cc(COc2ccc([C@]3(N)CCN([C@@H](C(=O)NO)C(C)C)C3=O)cc2)c2ccccc2n1,0 | |
| CHEMBL3298835,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1,1 | |
| CHEMBL52160,c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1,1 | |
| CHEMBL2012907,O=C(NOCCO)c1c(Nc2ccc(I)cc2F)cc(=O)n2c1CCC2,0 | |
| CHEMBL560059,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OCCN(C)C)cc1Cl,0 | |
| CHEMBL392411,Cc1cc(=O)oc2c3c(ccc12)NC(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 | |
| CHEMBL4211649,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,0 | |
| CHEMBL4635518,CC(C)(C)n1nc(Oc2cc(C(F)(F)F)ccn2)c2c(N)ncnc21,0 | |
| CHEMBL3356714,COc1cc(Oc2ccc(C3NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCC=CCCCS(=O)(=O)NC(=O)c4ccccc4NC3=O)cc2)nc(-c2ccccc2)n1,1 | |
| CHEMBL3809890,O=C(Nc1ccn(-c2c[nH]c(C(O)c3cccc(C(F)(F)F)c3)n2)c(=O)c1)c1cscn1,0 | |
| CHEMBL3355213,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL397392,Cc1ccccc1CN(C1CCOCC1)[C@H]1CCNC1,0 | |
| CHEMBL4174510,CC(C)(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0 | |
| CHEMBL228334,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC,0 | |
| CHEMBL3357892,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCNN1CCCC1,0 | |
| CHEMBL105442,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,1 | |
| CHEMBL1084107,CN(C)C(C(=O)Nc1cc2ccnc(O)c2cc1Cl)c1ccccc1,1 | |
| CHEMBL3758254,CC(CCCNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12,0 | |
| CHEMBL247340,Cc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl,0 | |
| CHEMBL4547527,CCN(CC)CCOc1ccc2c(O)c3ccc(Cl)cc3nc2c1,0 | |
| CHEMBL517013,CC(C)c1ccccc1N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1,1 | |
| CHEMBL2057293,CCNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,1 | |
| CHEMBL2403897,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0 | |
| CHEMBL1922034,COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1,0 | |
| CHEMBL2431655,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCNCC1,0 | |
| CHEMBL386124,CC(=O)SCc1ccc(-c2cccnc2)o1,1 | |
| CHEMBL565034,CC1=C2C[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0 | |
| CHEMBL1083189,Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCON=C(N)N,1 | |
| CHEMBL227356,N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(N3CCOCC3)c(F)cc2c1=O,0 | |
| CHEMBL2386156,O=C(Nc1ccc(C(F)(F)F)nc1)c1ccc(C2(C(F)(F)F)CC2)cc1,0 | |
| CHEMBL4589100,C[C@]1(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H](C(=O)O)CC1,0 | |
| CHEMBL3287924,Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1C,0 | |
| CHEMBL3598098,CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1,0 | |
| CHEMBL4519913,O=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,0 | |
| CHEMBL3357886,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCC(C)C,0 | |
| CHEMBL1098248,COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCN6CCOCC6)cc5)cc4)nc32)CC1,0 | |
| CHEMBL230382,C[C@H](Cc1cccc(CC(=O)NCc2cccc3ccccc23)c1)NC[C@H](O)c1ccc(O)c(CO)c1,1 | |
| CHEMBL1630774,CC1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1,1 | |
| CHEMBL3234881,Cc1cccc(Nc2sc(-c3ccc(F)cc3)cc2C(N)=O)n1,0 | |
| CHEMBL3120265,CNc1nc(NCCCN(C)C)c2sc(-c3ccccc3)cc2n1,0 | |
| CHEMBL1951061,C[C@@H]1CCCN1CCCOc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,1 | |
| CHEMBL3747069,CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1,0 | |
| CHEMBL2151053,COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL1922042,COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1,1 | |
| CHEMBL1828768,CC(C)n1ccnc1N=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,1 | |
| CHEMBL502835,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,1 | |
| CHEMBL1800633,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCOCC2)n2c1nc1ccccc12,1 | |
| CHEMBL3398169,COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1,0 | |
| CHEMBL1094556,COc1cc(N2CCN(C3CCN(c4cccc5cc(C)cnc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL3355222,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL403650,CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21,1 | |
| CHEMBL4473321,O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](CN2CCC3(CC2)CC3)C1,0 | |
| CHEMBL4648872,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2cc(Cl)cc(Cl)c12,0 | |
| CHEMBL1084110,O=C(Nc1cc2ccnc(O)c2cc1Cl)C1CNCC1c1ccc(F)cc1,0 | |
| CHEMBL1170191,CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)n1C,1 | |
| CHEMBL3408617,CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL552362,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O,0 | |
| CHEMBL2152420,N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL408513,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,0 | |
| CHEMBL4208894,CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C,1 | |
| CHEMBL1669607,CN(C)CCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1,0 | |
| CHEMBL4646007,CCP(=O)(OC)c1ccc2oc(-c3cccc(Cl)c3F)nc2c1,0 | |
| CHEMBL3355643,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,0 | |
| CHEMBL4468890,N#Cc1c(C(F)(F)F)cc(NCc2cccc(F)c2)n2c1nc1cc(Cl)c(Cl)cc12,0 | |
| CHEMBL214957,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,0 | |
| CHEMBL3109797,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,0 | |
| CHEMBL4523011,CC(O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0 | |
| CHEMBL2012906,C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1,0 | |
| CHEMBL4159740,C=C(C)[C@@H]1CC[C@]2(NC(=O)C(C(C)C)N3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL4470992,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1,0 | |
| CHEMBL603099,CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21,1 | |
| CHEMBL521194,CCN(CC)CCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,0 | |
| CHEMBL4644181,CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3)oc2c1,0 | |
| CHEMBL4552147,O=C(NCC1CCC(F)(F)CC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,1 | |
| CHEMBL3298905,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1,0 | |
| CHEMBL2098226,CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12,0 | |
| CHEMBL403553,CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21,0 | |
| CHEMBL3798764,O=C(NCCc1nc(-c2ccccc2F)cs1)c1ccccc1,0 | |
| CHEMBL1171837,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,0 | |
| CHEMBL4633235,CCP(=O)(OC)c1ccc2oc(/C=C/c3ccccc3)nc2c1,0 | |
| CHEMBL4635988,c1ccc2cc(-c3nnc(N4CCCCC4)cc3-c3ccncc3)ccc2c1,1 | |
| CHEMBL1922045,COc1cccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1,1 | |
| CHEMBL4208325,O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1,0 | |
| CHEMBL1773834,CCS(=O)(=O)c1ccc2oc(-c3ccc4sccc4c3)nc2c1,0 | |
| CHEMBL1778609,Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCN(C)CC3)cc12,0 | |
| CHEMBL1778590,Cn1c(-c2cccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,0 | |
| CHEMBL255901,CC(C)CCn1nc(-c2cncs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,0 | |
| CHEMBL562695,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)CC2)cc1Cl,0 | |
| CHEMBL4161935,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O,0 | |
| CHEMBL1830210,COc1cc(/C(=N/O)c2csc(-c3ccccc3)n2)cc(OC)c1OC,0 | |
| CHEMBL4436639,COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(OC)c2)cc1,0 | |
| CHEMBL1859000,ON=C(NC1CCCCC1)c1cccnc1Oc1ccccc1F,0 | |
| CHEMBL227670,COc1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c(=O)c2c1,0 | |
| CHEMBL2018925,COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1,1 | |
| CHEMBL448345,C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,1 | |
| CHEMBL2206288,c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1,0 | |
| CHEMBL366919,COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C,0 | |
| CHEMBL4538498,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4Cl)cn3n2)c1)N1CCC(F)(F)C1,0 | |
| CHEMBL4473070,COC(=O)N1N=C(c2cccc(C)c2)CC1c1cc(OC)c(OC)c(OC)c1,0 | |
| CHEMBL4523032,Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,0 | |
| CHEMBL4276673,COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1,1 | |
| CHEMBL3758770,COc1cc(C(=O)NCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1,0 | |
| CHEMBL402743,CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O,1 | |
| CHEMBL2387021,CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O,1 | |
| CHEMBL3108858,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1,0 | |
| CHEMBL519227,CN(Cc1cccc2c1S(=O)(=O)C=C2C1=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O)S(C)(=O)=O,0 | |
| CHEMBL2403896,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2nc(-c3ccccc3)cs2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,0 | |
| CHEMBL1098134,COc1cc(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc45)CC3)CC2)c2ncccc2c1,1 | |
| CHEMBL4226881,CCCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,0 | |
| CHEMBL551453,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN[C@@H](C)C2)cc1Cl,0 | |
| CHEMBL1800631,N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCCC2)n2c1nc1ccccc12,0 | |
| CHEMBL251988,CC(C)CCn1nc(-c2nccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,0 | |
| CHEMBL4453319,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccccc2)CC1,1 | |
| CHEMBL4517791,OCCCSc1nncc(-c2cnnc(SCCCO)n2)n1,0 | |
| CHEMBL2048287,N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1,0 | |
| CHEMBL424872,CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N,0 | |
| CHEMBL3120414,C/C=C/[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)[C@@H](CC(C)C)C(=O)N1,1 | |
| CHEMBL605360,COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC,0 | |
| CHEMBL1778757,Cn1c(-c2cncnc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(C=CC(=O)O)cc3)cc21,1 | |
| CHEMBL553184,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)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O,0 | |
| CHEMBL2431648,O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1,1 | |
| CHEMBL2047188,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C,0 | |
| CHEMBL294962,Cc1c(-c2ccc(OCCCN3CCCCC3)cc2)cc2ccccn12,0 | |
| CHEMBL1084577,Fc1cccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)c1,0 | |
| CHEMBL2152412,CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL4129301,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2cccc(Cl)c2)cc1Cl,0 | |
| CHEMBL4646227,Oc1c2ccc(-c3ccc(Cl)cc3)cc2nc2cc(F)cc(F)c12,0 | |
| CHEMBL3421921,CN(C)CCCN=C(Nc1ccnc2cc(Cl)ccc12)c1ccccc1,0 | |
| CHEMBL1949759,O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21,0 | |
| CHEMBL259335,CC(C)CCn1nc(CC2CCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL1858111,CCc1ccccc1Oc1ncccc1C(=NC1CCCCC1)NO,0 | |
| CHEMBL4556693,CC1CCN(Cc2ccc3nc(NC(=O)NN=C(c4ccccn4)c4ccccn4)sc3c2)CC1,0 | |
| CHEMBL469457,CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3ccccc32)C(=O)[C@@H]1C(C)(C)C,1 | |
| CHEMBL2431548,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2F)cc1F,1 | |
| CHEMBL1684707,CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F,0 | |
| CHEMBL4451170,O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-n2cccn2)c1,0 | |
| CHEMBL3120276,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)nc3)cc2n1,0 | |
| CHEMBL4555822,O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1,0 | |
| CHEMBL1829472,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1,0 | |
| CHEMBL4638810,O=C(CCCCOc1ccccc1)N[C@H]1CC[C@H](O)CC1,0 | |
| CHEMBL1673022,CCN(CC)CCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,1 | |
| CHEMBL234027,C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ncccc21,1 | |
| CHEMBL2315342,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12,0 | |
| CHEMBL3397046,COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12,0 | |
| CHEMBL4648957,Cc1ccc(NC(=O)c2ccc(P(=O)(O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,0 | |
| CHEMBL2237225,CCCN1CCN(C(=O)c2ccc3nc(O)c4c(c3c2)CCSC4)CC1,0 | |
| CHEMBL4129694,CC(C#Cc1ccccc1)=NN=C(N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCc1cccc(C(F)(F)F)c1,1 | |
| CHEMBL1650436,Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,0 | |
| CHEMBL477948,CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCC21,1 | |
| CHEMBL3754215,CCOC(C(=O)Nc1ccnc2ccccc12)c1ccc(Cl)c(Cl)c1,1 | |
| CHEMBL593814,CCS(=O)(=O)c1cccc(Oc2cccc(-n3c(C)nc4c(Cl)cccc43)c2)c1,1 | |
| CHEMBL3354539,CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)no1,0 | |
| CHEMBL4454106,O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1,0 | |
| CHEMBL2387423,COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C,0 | |
| CHEMBL3220812,NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21,0 | |
| CHEMBL498271,C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1,0 | |
| CHEMBL596593,Cc1nc2c(Cl)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)F)c2)c1,1 | |
| CHEMBL551187,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O,0 | |
| CHEMBL4537690,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)nc3)c(F)c2)C(=O)O1,1 | |
| CHEMBL1949758,O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CNCC3,0 | |
| CHEMBL3354976,CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21,0 | |
| CHEMBL4549638,CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O,0 | |
| CHEMBL179154,O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1,1 | |
| CHEMBL3357890,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)OCCOc1ccccc1,0 | |
| CHEMBL4637480,COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ccnc-2c1,0 | |
| CHEMBL4171787,O=S(=O)(NCCN1CCNCC1)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1,0 | |
| CHEMBL4638071,O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1nccs1,1 | |
| CHEMBL3301610,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,0 | |
| CHEMBL3355186,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1F,1 | |
| CHEMBL444498,COC(=O)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 | |
| CHEMBL1215237,COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2,0 | |
| CHEMBL2392486,COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1,0 | |
| CHEMBL4225190,CCOc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,1 | |
| CHEMBL1255618,CSc1nncc(-c2cnnc(SC)n2)n1,1 | |
| CHEMBL1923729,C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1,0 | |
| CHEMBL4645588,O=P1(c2ccc(C(F)(F)F)cc2)CCC1,0 | |
| CHEMBL2237221,CC(C)CCN1CCN(C(=O)c2ccc3nc(O)c4c(c3c2)CCSC4)CC1,1 | |
| CHEMBL521179,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,0 | |
| CHEMBL2165299,Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO,1 | |
| CHEMBL4641486,C[C@@H]1C[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC[C@H]1C(=O)O,0 | |
| CHEMBL461338,COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2,0 | |
| CHEMBL1684487,CC(C)(O)CON=Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F,0 | |
| CHEMBL4284499,COc1cc2c(=O)n(CC3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC,1 | |
| CHEMBL1093180,CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1,1 | |
| CHEMBL214719,O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1,0 | |
| CHEMBL4450845,Cc1nc(-c2nc3ccccc3n2C)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL552175,CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)OCCS(C)(=O)=O)ccc12)C(=O)O,0 | |
| CHEMBL3785605,c1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)CO2,1 | |
| CHEMBL2170560,COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1,0 | |
| CHEMBL251989,NC(=O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3nccs3)nn(CC3CCC3)c1=O)=N2,0 | |
| CHEMBL2431623,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(Cl)c2)cc1F,1 | |
| CHEMBL4455665,O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(-c3ccccc3)c2)CC1,1 | |
| CHEMBL1673013,CCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL481731,COc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)C1COc2ccccc2C1,1 | |
| CHEMBL4204453,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)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1,0 | |
| CHEMBL4643592,Oc1c2ccc(OCc3ccc(Cl)cc3)cc2nc2ccc(Cl)c(Cl)c12,0 | |
| CHEMBL4448785,Cc1ccc2c(C(CC(F)(F)F)c3ccco3)c(-c3ccccc3)[nH]c2c1,0 | |
| CHEMBL4127317,C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1,0 | |
| CHEMBL4532524,CC(C)Oc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1,0 | |
| CHEMBL1684220,CN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12,1 | |
| CHEMBL3133264,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]3CCCC(O)CC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1 | |
| CHEMBL207071,NC(=O)c1sc(-c2ccc(F)cc2)cc1N,1 | |
| CHEMBL2177818,Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1,0 | |
| CHEMBL602678,O[C@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1,1 | |
| CHEMBL4635459,Oc1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2nc2cc(Cl)c(Cl)cc12,0 | |
| CHEMBL2313162,Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c(C)c1,0 | |
| CHEMBL2402910,Clc1ccc2c(NCCCNCc3ccc(Br)cc3)ccnc2c1,0 | |
| CHEMBL561251,C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1Cl,0 | |
| CHEMBL2392491,CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,0 | |
| CHEMBL3398170,COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,0 | |
| CHEMBL4203889,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1,0 | |
| CHEMBL4475986,Cc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1,0 | |
| CHEMBL4471774,Cc1ccc2nc(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc5c(c4C)N(C)CCO5)c3C)n(C)c2c1,0 | |
| CHEMBL2386152,CC1(c2ccc(-c3ccc(C#N)cn3)cc2)CC1,0 | |
| CHEMBL3397079,O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1,0 | |
| CHEMBL4128636,Cc1cc(S(=O)(=O)N=C(N)NN=CC#Cc2ccccc2)c(SCc2cccc3ccccc23)cc1Cl,0 | |
| CHEMBL2376909,COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5)ccc43)c2)cc(OC)c1OC,1 | |
| CHEMBL3600831,NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1,0 | |
| CHEMBL3770586,NCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1 | |
| CHEMBL1944698,CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,0 | |
| CHEMBL466517,NS(=O)(=O)NCc1csc2ccccc12,0 | |
| CHEMBL1835216,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)n3)cc2)C1=O,1 | |
| CHEMBL1236677,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1,0 | |
| CHEMBL3287912,Cc1nc(-c2ccccc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O,0 | |
| CHEMBL2203326,N#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1,0 | |
| CHEMBL3746080,CCS(=O)(=O)NCc1cncc(-c2cc3ccc(Cl)nc3n2C)c1,1 | |
| CHEMBL247538,COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C,0 | |
| CHEMBL1808982,COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1,0 | |
| CHEMBL391143,Cc1c(CN(C2CCOCC2)[C@H]2CCNC2)cccc1C(F)(F)F,0 | |
| CHEMBL3354940,CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1,1 | |
| CHEMBL4161218,C=C(C)[C@@H]1CC[C@]2(NCCN3CCCCS3(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0 | |
| CHEMBL2397484,CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O,1 | |
| CHEMBL4127305,O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(-c4ccccn4)ccc3F)o2)cc1,0 | |
| CHEMBL1076323,COc1cc(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 | |
| CHEMBL257568,CC(C)CCn1nc(CC(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,1 | |
| CHEMBL1778604,Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12,0 | |
| CHEMBL401773,CCOC(=O)C(C)Oc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)=N2,1 | |
| CHEMBL4641689,COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,0 | |
| CHEMBL3781661,Cc1cnc(N)nc1OCC(C)(C)C,1 | |
| CHEMBL1950643,Oc1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nn1,0 | |
| CHEMBL4647369,COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)(F)F)CCCC[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1,0 | |
| CHEMBL1084342,O=C(CCCCCNC(=O)NC(=O)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1)NO,0 | |
| CHEMBL4546237,N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1,0 | |
| CHEMBL4645492,CCOP(=O)(O)c1ccc(C(F)(F)F)cc1,0 | |
| CHEMBL3797550,O=C(NCCc1nc(-c2ccccc2)cs1)N1CCCCC1,1 | |
| CHEMBL256507,COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC,0 | |
| CHEMBL3800250,COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCC(F)C1,0 | |
| CHEMBL3121286,COc1cccc(N2CCN(C(=O)c3cc(C)ccc3OC)CC2)c1,1 | |
| CHEMBL1835121,CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O,0 | |
| CHEMBL359657,NCc1ccc(-c2cccnc2)s1,0 | |
| CHEMBL4473506,COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1,0 | |
| CHEMBL139,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1 | |
| CHEMBL1630768,c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1,1 | |
| CHEMBL42,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,0 | |
| CHEMBL1077335,O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1,0 | |
| CHEMBL49,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0 | |
| CHEMBL3126839,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,0 | |
| CHEMBL4643794,Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC1,0 | |
| CHEMBL4475362,Nc1ncccc1-c1cc(Cc2ccc(Oc3cccc(F)n3)cc2)no1,0 | |
| CHEMBL213559,CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(F)ccc1OC,1 | |
| CHEMBL1835993,Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1,0 | |
| CHEMBL4635341,O=C(CCCCCc1ccncc1)NC1CCC(O)CC1,0 | |
| CHEMBL243029,CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21,0 | |
| CHEMBL4176578,N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3cccs3)cnc-2c1O,0 | |
| CHEMBL4551060,C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1,0 | |
| CHEMBL4174861,C=CC[C@](C)(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 | |
| CHEMBL3298438,CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(C(F)(F)F)CC2)cc1,1 | |
| CHEMBL1673015,CC(C)N1C(=O)C(=O)N=C1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL1630779,COC1CCCCC1N(C)c1ncnc2[nH]ccc12,1 | |
| CHEMBL4466620,C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)NN=Cc4ccc(O)cc4)CC3)cc2)O1,1 | |
| CHEMBL2031487,Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1,0 | |
| CHEMBL4469488,O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1,0 | |
| CHEMBL434,CC(C)NCC(O)c1ccc(O)c(O)c1,1 | |
| CHEMBL3752772,O=C(O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1,0 | |
| CHEMBL4292630,CCCCCOC(=O)C[C@H](NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC,1 | |
| CHEMBL3408526,CCOC1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O,0 | |
| CHEMBL4245882,CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1,0 | |
| CHEMBL4472219,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2c1SCC2,0 | |
| CHEMBL568404,CCC[C@]1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O,0 | |
| CHEMBL3785095,Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2,1 | |
| CHEMBL1208801,C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O,1 | |
| CHEMBL2322460,O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccc(F)cc2)cc1Cl,1 | |
| CHEMBL3120287,CNc1nc(NCCCN(C)C)c2sc(-c3ccc(N4CCOCC4)cc3)cc2n1,1 | |
| CHEMBL4166879,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2oc(C)nc2c1,0 | |
| CHEMBL2312658,COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1,1 | |
| CHEMBL2431642,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1,1 | |
| CHEMBL4075720,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4sccc34)cc2)CC1,0 | |
| CHEMBL3422286,COc1ccc2nc3cc(Cl)ccc3c(N=C(NCCCN(C)C)C(C)C)c2n1,0 | |
| CHEMBL1091922,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1,0 | |
| CHEMBL251797,CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O,1 | |
| CHEMBL601030,CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1,0 | |
| CHEMBL231541,CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl,1 | |
| CHEMBL2392493,CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1,0 | |
| CHEMBL4460235,C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)CO1,0 | |
| CHEMBL258028,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3cccs3)nn(CCC3CCCCC3)c1=O)=N2,0 | |