SourceID,SMILES,PIC50,USED_AS
CHEMBL428777,C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,4.85,Dev-set
CHEMBL258313,C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO,4.92,Dev-set
CHEMBL403774,C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N5CCOCC5,5,Dev-set
CHEMBL402011,C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N(C)C,4.6,Dev-set
CHEMBL379816,C[C@@H](O[C@H]1CCNC(=O)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL382255,C[C@@H](O[C@H]1CCN(C)C(=O)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL204573,C[C@@H](OC1CCC2NC1(CC2c3nnnn3C)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.6,Dev-set
CHEMBL380388,C[C@@H](O[C@H]1CCn2ccnc2C[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.9,Dev-set
CHEMBL1085397,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(Cl)n(C)nc4c5ccccc5,5.22,Dev-set
CHEMBL1084314,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c[nH]nc4C,4.75,Dev-set
CHEMBL1085560,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cc(C#N)c(C)nc4C,5.7,Dev-set
CHEMBL1085782,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cc(C(=O)N)c(C)nc4C,5,Dev-set
CHEMBL381555,C[C@@H](OC1CCC2NC1(CC2S(=O)(=O)c3ccccc3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL461571,C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c4ccc(OC(F)(F)F)cc24)c1)C(=O)O,5.49,Dev-set
CHEMBL256362,C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)C,5.1,Dev-set
CHEMBL257478,C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)CCO,4.92,Dev-set
CHEMBL209657,C[C@@H](O[C@H]1CCn2c(O)nnc2C[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL2170299,C[C@@H]1CCCCN1CCCNCc2ccc(cc2)CNCCCN3CCCC[C@@H]3C,4,Dev-set
CHEMBL2170444,C[C@@H]1CCCCN1CCCNCc2ccc(cc2)CNCCCN3CCCC[C@H]3C,4,Dev-set
CHEMBL2031876,C[C@@H]1CCCN1C(=O)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,4.98,Dev-set
CHEMBL1934525,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)CC4CCOCC4,5.51,Dev-set
CHEMBL558248,C[C@@H]1[C@H](Oc2ccccc2S1(=O)=O)c3ccc(OCCCN4CCCC4)cc3,5.89,Dev-set
CHEMBL3622203,C[C@@H](Oc1nc(cc2ncsc12)c3cnn(c3)C(F)F)[C@H]4CNC(=O)O4,4.52,Dev-set
CHEMBL538137,C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O,4.7,Dev-set
CHEMBL2069927,C[C@@H](Oc1nnc(c2ccncc2)n1C)c3oc(nn3)c4cccc(Cl)c4,4.67,Dev-set
CHEMBL3598099,C[C@@H](OC(=O)N1CCC(CC1)O[C@@H]2CC[C@H](CC2)Oc3cnc(cn3)S(=O)(=O)C)C(F)(F)F,3,Dev-set
CHEMBL2021601,C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(C)(C)C,4.55,Dev-set
CHEMBL207794,C[C@@H](OC1CCC2NC1(CC2(F)c3nnn(C)n3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.3,Dev-set
CHEMBL381965,C[C@@H](OC1CCC2NC1(CC2c3nnn(C)n3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL2348780,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,4.7,Dev-set
CHEMBL509531,C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C,4.6,Dev-set
CHEMBL2022500,C[C@@H]1CC[C@@H](C)N1CCCNc2oc(nn2)c3ccc(NC(=O)c4ccccc4F)cc3,5.1,Dev-set
CHEMBL3417071,C[C@@H]1CCC[C@H](C)N1CCNc2cn(Cc3ccc(F)cc3)nn2,6.22,Dev-set
CHEMBL1084385,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(C)nc5ccccn45,5.1,Dev-set
CHEMBL558655,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)NCc4ccncc4,5.09,Dev-set
CHEMBL1086033,C[C@@H]1CCCN1CCc2ccc3nc(C)ccc3c2,3.67,Dev-set
CHEMBL1085325,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)C(C)(C)C,5.17,Dev-set
CHEMBL1085591,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)C4=NCCS4,4.6,Dev-set
CHEMBL561279,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4C(C)COCC4C,5.93,Dev-set
CHEMBL1934524,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)CCCO,4.52,Dev-set
CHEMBL563118,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)NC4CCC4,6.12,Dev-set
CHEMBL558923,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N,5.11,Dev-set
CHEMBL2036764,Brc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1,5.15,Dev-set
CHEMBL374400,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,4.4,Dev-set
CHEMBL229760,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,4.75,Dev-set
CHEMBL551308,Brc1ccc2[nH]c3C(CCCc3c2c1)Nc4ccccc4,4.52,Dev-set
CHEMBL552279,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)Nc4ccccc4,6.53,Dev-set
CHEMBL559118,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)NC4CCOCC4,4.89,Dev-set
CHEMBL558260,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)NCC4CC4,5.59,Dev-set
CHEMBL558456,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)NCc4ccccc4,6.24,Dev-set
CHEMBL1934521,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)CCO,5.11,Dev-set
CHEMBL1082447,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(C)nc4C,4.7,Dev-set
CHEMBL1085800,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(cc4)C#N,5.49,Dev-set
CHEMBL1086514,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(cc4)N5C=CC(=O)C=C5,4.7,Dev-set
CHEMBL1085336,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(cc4)N5CCCCC5,5.55,Dev-set
CHEMBL1085398,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(C)onc4c5ccccc5,5.19,Dev-set
CHEMBL1084826,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(C)n[nH]c4C,4.4,Dev-set
CHEMBL1082488,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cc(C)nc(n4)c5ccccc5,6.92,Dev-set
CHEMBL1085396,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(C)onc4c5ccc(Cl)cc5,5.8,Dev-set
CHEMBL1823053,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCC(O)C4,5.15,Dev-set
CHEMBL562629,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4,5.95,Dev-set
CHEMBL564380,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4,5.44,Dev-set
CHEMBL560140,C[C@@H]1CCCN1CCc2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCS(=O)(=O)CC4,5.02,Dev-set
CHEMBL1086034,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)C4CC4,4.36,Dev-set
CHEMBL263101,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cc5cccnc5nc4C,4.4,Dev-set
CHEMBL1086315,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(C#N)s4,5.7,Dev-set
CHEMBL1082781,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(C)nc4,4.58,Dev-set
CHEMBL2069926,C[C@@H](Oc1nnc(c2ccncc2)n1C)c3noc(n3)c4cccc(Cl)c4,4.9,Dev-set
CHEMBL1086074,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnc5OCOc5c4,4.4,Dev-set
CHEMBL237191,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnc(nc4C)N5CCCC5,4.98,Dev-set
CHEMBL442242,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cn(C)nc4C,4.61,Dev-set
CHEMBL392573,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnc5cc(C)nn5c4C,5.06,Dev-set
CHEMBL1083448,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc5OCOCc5c4,5.44,Dev-set
CHEMBL1082496,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccccn4,4.74,Dev-set
CHEMBL1086513,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnc(s4)c5ccccc5,5.87,Dev-set
CHEMBL1083406,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccncc4,4.55,Dev-set
CHEMBL511658,C[C@@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@H]1c4ccccc4C,5.04,Dev-set
CHEMBL2031762,C[C@@H]1CCCN1CCN2CCc3cc(ccc3C2=O)c4ccc(cc4)C#N,6.85,Dev-set
CHEMBL3417504,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NNC(=O)C4CC34,4.52,Dev-set
CHEMBL2031760,C[C@@H]1CCCN1CCN2CCc3cc(ccc3C2=O)c4ccc(F)cc4,6.52,Dev-set
CHEMBL1084384,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cn5CCSc5n4,4.4,Dev-set
CHEMBL1085572,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccsc4,5.9,Dev-set
CHEMBL2031885,C[C@@H]1CCCN1CCN2CCc3cc(ccc3C2=O)c4ccc(cc4)C(=O)N5CCCC5,5.02,Dev-set
CHEMBL1084582,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cn[nH]c4,4.4,Dev-set
CHEMBL1085124,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(s4)c5ccc(C)s5,5.7,Dev-set
CHEMBL1083274,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4oc(C)nc4C,4.4,Dev-set
CHEMBL1083562,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4nc5ccccc5s4,5.7,Dev-set
CHEMBL1084879,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4csc(n4)c5ccc(OCC(F)(F)F)nc5,5.82,Dev-set
CHEMBL1086098,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4nnn(c4C)c5ccc(F)cc5F,5.55,Dev-set
CHEMBL1084827,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnn(C)c4C,4.4,Dev-set
CHEMBL1084877,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnn(c4C)c5cc(cc(C)n5)C(F)(F)F,4.77,Dev-set
CHEMBL1086521,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4nccs4,4.94,Dev-set
CHEMBL1086073,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4csc(n4)c5cc(C)on5,5.55,Dev-set
CHEMBL1084616,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccn5ncnc5n4,4.68,Dev-set
CHEMBL1084560,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cccnc4,4.92,Dev-set
CHEMBL1083447,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc5nccnc5c4,5.08,Dev-set
CHEMBL1084581,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccn[nH]4,4.4,Dev-set
CHEMBL1086072,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4csc(n4)c5csc(C)n5,4.91,Dev-set
CHEMBL1084294,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4csc(n4)c5cc(Cl)nc(Cl)c5,4.69,Dev-set
CHEMBL1085829,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cccs4,6.2,Dev-set
CHEMBL1084878,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4csc(n4)c5ccccc5,5.8,Dev-set
CHEMBL1829335,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NNC(=O)C=C3,4.86,Dev-set
CHEMBL1935114,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NNC(=O)C(C)(C)C3,4.7,Dev-set
CHEMBL1813065,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=CC(=O)NN=C3,5.02,Dev-set
CHEMBL1084383,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc5ncnn5c4C,5.55,Dev-set
CHEMBL1813057,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NN(C)C(=O)C=C3,4.89,Dev-set
CHEMBL1084559,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(C)nc4C,4.69,Dev-set
CHEMBL1085866,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)c5ccccn5,4.95,Dev-set
CHEMBL1829472,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NN(C(=O)C=C3)c4ncccn4,5,Dev-set
CHEMBL1086561,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)N5CCOCC5,4.69,Dev-set
CHEMBL2032049,C[C@@H]1[C@H]2CN(CCC3(CCCCC3)C(=O)O)CC[C@@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,5.3,Dev-set
CHEMBL2032048,C[C@@H]1[C@H]2CN(CCC3(CCOCC3)C(=O)O)CC[C@@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,5.3,Dev-set
CHEMBL2032047,C[C@@H]1[C@H]2CN(CCCC3(CCOCC3)C(=O)O)CC[C@@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,6.52,Dev-set
CHEMBL1922270,C[C@@H]1[C@H]2CN(CCCC3CCOCC3)CC[C@@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,7.52,Dev-set
CHEMBL351231,C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N,5.8,Dev-set
CHEMBL1085142,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc5nc6ccccc6n5c4C,5.76,Dev-set
CHEMBL1083407,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(Cl)nc4,5.44,Dev-set
CHEMBL1086032,C[C@@H]1CCCN1CCc2ccc3ncccc3c2,4.4,Dev-set
CHEMBL1086520,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4onc(Br)c4,6.06,Dev-set
CHEMBL1089483,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)c5ccncn5,8,Dev-set
CHEMBL1089103,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)c5ccccn5,8.3,Dev-set
CHEMBL1092209,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@@H]3CNC[C@H]3c4ccc(F)cc4F,8.2,Dev-set
CHEMBL1092860,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)c5cccnn5,8,Dev-set
CHEMBL1935100,C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=NNC(=O)CC3,5,Dev-set
CHEMBL477361,C[C@@H]1CCCN1CCCOc2ccc(cc2)N3C(=Nc4ccccc4C3=O)C,5,Dev-set
CHEMBL1089104,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)c5cccnc5,8.3,Dev-set
CHEMBL1092550,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2c(F)cccc2F)C(=O)[C@@H]3CN(C[C@H]3c4ccc(F)cc4F)C(C)(C)C,8.3,Dev-set
CHEMBL1085592,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)c5cnccn5,4.49,Dev-set
CHEMBL1082606,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)c5cccnc5,5.22,Dev-set
CHEMBL1085641,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4onc(c4C)c5ccc(Cl)cc5,5.7,Dev-set
CHEMBL1085841,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)c5ccncc5,5.32,Dev-set
CHEMBL1092571,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)C5CCC5,8.2,Dev-set
CHEMBL1091150,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccc(Cl)cc2)C(=O)[C@@H]3CN(C[C@H]3c4ccc(F)cc4F)C(C)(C)C,8,Dev-set
CHEMBL1086292,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4sc(nc4C)c5cccs5,5.43,Dev-set
CHEMBL1089797,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)C5CC5,8,Dev-set
CHEMBL1092108,Brc1ccc(cc1)N(C2CCN(Cc3ccncc3)CC2)C(=O)NCc4ccccc4,5.64,Dev-set
CHEMBL2441433,[O-][N+](=O)c1ccc(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)cc1,6.8,Dev-set
CHEMBL3590451,[O-][N+](=O)c1ccc(CCN(CCOc2ccc(cc2)[N+](=O)[O-])C(=O)C(F)(F)F)cc1,6.4,Dev-set
CHEMBL1406051,[O-][N+](=O)c1ccc(cc1)C(=O)NC(=S)Nc2ccccc2N3CCCC3,5.5,Dev-set
CHEMBL2441430,[O-][N+](=O)c1ccc(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)[N+](=O)[O-])cc1,7.34,Dev-set
CHEMBL227875,[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3,4.52,Dev-set
CHEMBL175193,[O-][N+](=O)c1ccccc1CCl,5.6,Dev-set
CHEMBL3590448,[O-][N+](=O)c1ccc(CCN(CCOc2ccc(cc2)[N+](=O)[O-])CC#N)cc1,6.7,Dev-set
CHEMBL1945829,[O-][N+](=O)c1cn2C[C@@H](COc2n1)OC(=O)N3CCN(CC3)c4ccc(OC(F)(F)F)cc4,4.52,Dev-set
CHEMBL2441429,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)n4cnnn4)CC2)cc1,7.96,Dev-set
CHEMBL2146858,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1,7.64,Dev-set
CHEMBL3612795,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)cc1,6.82,Dev-set
CHEMBL2146853,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1,7.6,Dev-set
CHEMBL3590447,[O-][N+](=O)c1ccc(CCN(CCF)CCOc2ccc(cc2)[N+](=O)[O-])cc1,7.2,Dev-set
CHEMBL1323107,[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,5.15,Dev-set
CHEMBL2441431,[O-][N+](=O)c1ccc(CCN2CCN(CC2)C(=O)Cc3ccc4C(=O)OCc4c3)cc1,5.89,Dev-set
CHEMBL17331,[O-][N+](=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,5.05,Dev-set
CHEMBL1450018,[O-][N+](=O)c1ccccc1Nc2ccccc2,4.45,Dev-set
CHEMBL3221109,[O-][N+](=O)c1cccc(CNc2cc(cc3ncc(cc23)N4CCN(CC4)C(=O)N5CCOCC5)C(F)(F)F)c1,6.41,Dev-set
CHEMBL1824037,[O-][N+](=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.61,Dev-set
CHEMBL2146754,[O-][N+](=O)c1ccc(CCN2CCNCC2)cc1,6.72,Dev-set
CHEMBL3220881,[O-][N+](=O)c1cccc(CNc2cc(cc3ncc(cc23)N4CCN(CC4)C(=O)\C=C\[C@@H]5CCCN5)C(F)(F)F)c1,4.06,Dev-set
CHEMBL1223951,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,8.08,Dev-set
CHEMBL504699,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4ccccc4,5.35,Dev-set
CHEMBL168024,[O-][N+](=O)c1cccc(Cl)c1Cl,4.3,Dev-set
CHEMBL1653,n1ccccc1C(CCN(C)C)c2ccccc2,4.63,Dev-set
CHEMBL409849,[O-][n+]1ccc(cc1)C(=O)N2CCC3(CCN(Cc4cccc(Oc5ccccc5)c4)CC3)CC2,4.85,Dev-set
CHEMBL485629,[O-][n+]1cccc(c1)C#Cc2cccc(c2)N3C=C(C(=O)NC4CC4)C(=O)c5cccnc35,4.18,Dev-set
CHEMBL538993,[O-][n+]1cccc(c1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5ccc(F)cc5,4.5,Dev-set
CHEMBL336467,[O-][n+]1onc(c2ccccc2)c1C#N,5.3,Dev-set
CHEMBL354330,[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,4.9,Dev-set
CHEMBL2146852,[O-][N+](=O)c1ccc(CCN2CCN(CCc3cccc(c3)C#N)CC2)cc1,7.66,Dev-set
CHEMBL1391678,[O-][N+](=O)c1ccccc1c2ccccc2,4.4,Dev-set
CHEMBL3590444,[O-][N+](=O)c1ccc(CCNCCOc2ccc(cc2)[N+](=O)[O-])cc1,7.3,Dev-set
CHEMBL2146757,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1,8.05,Dev-set
CHEMBL3417057,C(CN1CCCCC1)Nc2cn(Cc3ccccc3)nn2,5,Dev-set
CHEMBL2207736,C(CN1CCCCC1)Oc2ccc(Oc3nc4ncccc4s3)cc2,5,Dev-set
CHEMBL481863,C(CN1CCCCC1)Oc2ccc(Oc3oc4ccccc4n3)cc2,6,Dev-set
CHEMBL3417067,C(CN1CCCCCC1)Nc2cn(Cc3ccccc3)nn2,5,Dev-set
CHEMBL3417078,C(CN1CCOCC1)Nc2cn(nn2)C34CC5CC(CC(C5)C3)C4,5,Dev-set
CHEMBL2170063,C(CN1CCOCC1)Oc2ccn(n2)c3ccc4ccccc4c3,5,Dev-set
CHEMBL2170066,C(CN1CCOCC1)Oc2ccn(n2)C3CCCCC3,5,Dev-set
CHEMBL2046889,C(CNCCC(c1ccccc1)c2ccccc2)Cc3ccccc3,7.8,Dev-set
CHEMBL1822853,C(COc1ccc(cc1)C2=CCCC2)CN3CCCCC3,6.6,Dev-set
CHEMBL1822688,C(COc1ccc(cc1)c2cccs2)CN3CCCCC3,7.9,Dev-set
CHEMBL1822858,C(COc1ccc(cc1)c2ccc3OCOc3c2)CN4CCCCC4,8.3,Dev-set
CHEMBL564514,C(COc1ccc(cc1)[C@H]2Oc3ccccc3S[C@H]2c4ccccc4)CN5CCCC5,7.92,Dev-set
CHEMBL1822690,C(COc1ccc(cc1)C2CCCO2)CN3CCCCC3,5.6,Dev-set
CHEMBL2046891,C(CNCCN(c1ccccc1)c2ccccc2)Cc3ccccc3,6.2,Dev-set
CHEMBL1822857,C(COc1ccc(cc1)C2CCOCC2)CN3CCCCC3,5.7,Dev-set
CHEMBL1822856,C(COc1ccc(cc1)C2CCCCO2)CN3CCCCC3,5.9,Dev-set
CHEMBL75880,C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,5.11,Dev-set
CHEMBL113461,C(C1CC1)N2CC3CN(CC4CC4)CC(C2)C35CCCC5,5.6,Dev-set
CHEMBL1083707,C(C(N1CCNCC1)c2ccccc2)c3cccc4CCOc34,4.7,Dev-set
CHEMBL487355,C(c1ccccc1)C2(CCNC2)c3ccc4[nH]ccc4c3,5.05,Dev-set
CHEMBL2443278,C(C[C@]1(CCOC2(CCCC2)C1)c3ccccn3)NCc4cccs4,5.64,Dev-set
CHEMBL2146854,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)c4occn4)CC2)cc1,7.33,Dev-set
CHEMBL2146755,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+](=O)[O-])CC2)cc1,8.3,Dev-set
CHEMBL1083705,C(C(N1CCNCC1)c2ccccc2)c3ccccc3OC4CC4,5.19,Dev-set
CHEMBL2146856,[O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)c4cccc5C(=O)OCc45)CC2)cc1,6.82,Dev-set
CHEMBL486537,C(c1ccccc1)C2(CCNC2)c3ccc4sccc4c3,4.96,Dev-set
CHEMBL1770373,C(c1ccccc1)c2ncc3CCNCCc3n2,4,Dev-set
CHEMBL456654,C(c1ccccn1)C2(CCNC2)c3ccc4[nH]ccc4c3,4.52,Dev-set
CHEMBL1084132,C(C1CCCCN1)N2CCN(C2)c3ccccc3,4.8,Dev-set
CHEMBL3103437,C(c1nnn[nH]1)C2(C3CC4CC(CC2C4)C3)c5ccc(cc5)c6ccccc6,4.3,Dev-set
CHEMBL2046888,C(CC(c1ccccc1)c2ccccc2)NCCc3ccccc3,5.5,Dev-set
CHEMBL470753,C(Cc1ccc(Oc2nc3ccccc3s2)cc1)N4CCCCC4,5.7,Dev-set
CHEMBL2207742,C(Cc1ccc(Oc2nc3ncccc3s2)cc1)N4CCCCC4,5,Dev-set
CHEMBL12780,Fc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5ccccc25,7.89,Dev-set
CHEMBL3086048,Brc1ccc(cc1)[C@@H]2C[C@@H](CC[C@H]2C(=O)NC(c3ccccc3)c4ccccc4)N5CCOCC5,6.28,Dev-set
CHEMBL1399688,Brc1ccc(cc1)c2ccccc2,4.4,Dev-set
CHEMBL1304982,Brc1ccc(cc1)c2csc(NC(=S)NC(=O)c3occc3)n2,5.1,Dev-set
CHEMBL1094029,Brc1ccc(cc1)N(C2CCN(CC2)C3CCCC3)C(=O)Nc4ccccc4,6.73,Dev-set
CHEMBL1200806,[O-]C(=O)[C@@H](C)c(c1)ccc(c12)cc(cc2)OC,5.45,Dev-set
CHEMBL238760,[O-][S+](c1ccc(\C=C\c2ccc(F)cc2F)nc1)c3ccccc3F,5,Dev-set
CHEMBL1256659,Brc1c(O)c(O)cc(c12)[C@H](CN(CC2)CC=C)c3ccccc3,5.15,Dev-set
CHEMBL240887,[O-][S+](c1ccccc1)c2ccc(\C=C\c3ccc(F)cc3F)nc2,5.2,Dev-set
CHEMBL375107,BrCC(Br)C1CCC(Br)C(Br)C1,4.65,Dev-set
CHEMBL539507,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,4.9,Dev-set
CHEMBL1671889,Brc1cncc(c1)C(=O)N2CCC(NCc3cncn3Cc4ccc(cc4)C#N)C2=O,5.22,Dev-set
CHEMBL1255649,C#CCOC(=O)C1=CCCN(C)C1,4.45,Dev-set
CHEMBL1418045,Brc1c(OCC(=O)Nc2cccnc2)ccc3ccccc13,6.6,Dev-set
CHEMBL1568307,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,4.75,Dev-set
CHEMBL2146875,Brc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.25,Dev-set
CHEMBL3086029,Brc1ccc(cc1)[C@@H]2C[C@@H](CC[C@H]2C(=O)N3CC(C3)(c4ccccc4)c5ccccc5)N6CCOCC6,6.54,Dev-set
CHEMBL240886,[O-][S+](c1ccccc1)c2ccc(\C=C\c3ccc(F)cc3)nc2,5.4,Dev-set
CHEMBL2335295,Brc1cccc2nc(ccc12)C#Cc3ccccn3,4.64,Dev-set
CHEMBL1462584,Brc1ccccc1c2ccccc2,4.55,Dev-set
CHEMBL1495891,Brc1cnc(NC(=S)NC(=O)c2ccccc2)c(Br)c1,5.8,Dev-set
CHEMBL611369,Brc1cnc2nc(oc2c1)N3CCN4CCC3CC4,5.64,Dev-set
CHEMBL2164384,Brc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cc1,5.03,Dev-set
CHEMBL1094028,Brc1ccc(cc1)N(C2CCN(CC2)C3CCCC3)C(=O)NCc4ccccc4,6.75,Dev-set
CHEMBL217706,Brc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.6,Dev-set
CHEMBL1092109,Brc1ccc(cc1)N(C2CCN(Cc3ccnnc3)CC2)C(=O)NCc4ccccc4,4.86,Dev-set
CHEMBL1519327,[S-]C(=S)N(C)C,4.65,Dev-set
CHEMBL1449651,[S-]C(=S)N1CCCC1,5.45,Dev-set
CHEMBL1200471,[S-]c1cccc[n+]1[O-],5.6,Dev-set
CHEMBL6206,Br\C=C\1/CCC(C(=O)O1)c2cccc3ccccc23,5.25,Dev-set
CHEMBL524997,Brc1ccc2Oc3cc(Cn4cncc4CN[C@@H]5CCN(Cc1c2)C5=O)ccc3C#N,5.34,Dev-set
CHEMBL1824031,Brc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,5.55,Dev-set
CHEMBL507122,Brc1ccc2OCC3=NOC(=O)N3c2c1,5.25,Dev-set
CHEMBL1899525,Brc1cccc(c1)c2ccccc2,4.45,Dev-set
CHEMBL500946,Brc1cncc(c1)C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,5.22,Dev-set
CHEMBL1834639,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)C4CCCCC4)c5cc(ccc15)C(F)(F)F,5.26,Dev-set
CHEMBL598270,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,8.3,Dev-set
CHEMBL2325210,C[n+]1c(cccc1C#Cc2ccccc2)C#Cc3ccccc3,5.81,Dev-set
CHEMBL443476,Clc1ccc2c(c1)c(cn2c3ccccc3)C4CCN(CCN5CCNC5=O)CC4,6.96,Dev-set
CHEMBL1256913,[O-][N+](=O)c(c1)ccc(c12)nc(cc2)N3CCNCC3,5.55,Dev-set
CHEMBL69710,[Cl-],5.2,Dev-set
CHEMBL1200479,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,5.17,Dev-set
CHEMBL1309179,[O-][N+](=O)C(Br)Br,4.3,Dev-set
CHEMBL1223873,NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.96,Dev-set
CHEMBL2022734,O=C(Nc1ccc(cc1)c2oc(NCCCCN3CCCCC3)nn2)c4ccccc4,4.65,Dev-set
CHEMBL2022939,O=C(Nc1ccc(cc1)c2oc(NCCCN3CCCCC3)nn2)c4ccccc4,4.75,Dev-set
CHEMBL2021971,O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(OCCCCN3CCCC3)cc2,4,Dev-set
CHEMBL364512,CC1=C(CCN2CCC(CC2)C3NOc4cc(F)ccc34)C(=O)N5CCCCC5=N1,6.53,Dev-set
CHEMBL1823340,C(COc1ccc(cc1)c2ccccc2)CN3CCCCC3,7.14,Dev-set
CHEMBL2017409,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(C4CCCCC4)c5ccccc5)nn3,5.83,Dev-set
CHEMBL2062563,CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,4.78,Dev-set
CHEMBL1442921,[O-][N+](=Nc1ccccc1)c2ccccc2,4.3,Dev-set
CHEMBL3221132,[2H]C(Nc1cc(cc2ncc(cc12)N3CCN(CC3)C(=O)C)C(F)(F)F)c4cccc(c4)[N+](=O)[O-],4,Dev-set
CHEMBL3221133,[2H]C([2H])(O)CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,6.8,Dev-set
CHEMBL2024385,O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(OCCN3CCCC3)cc2,4,Dev-set
CHEMBL3221134,[2H]C(Nc1cc(cc2ncc(cc12)N3CCN(CC([2H])([2H])O)CC3)C(F)(F)F)c4cccc(c4)[N+](=O)[O-],6.32,Dev-set
CHEMBL1520671,Brc1cncc(c1)C(=O)NC(=S)Nc2nc(cs2)c3ccccc3,4.95,Dev-set
CHEMBL2333645,Brc1cncc(COCC2(CCNCC2)c3ccccc3)c1,4.82,Dev-set
CHEMBL3221131,[2H]C(Nc1cc(cc2ncc(cc12)N3CCN(C)CC3)C(F)(F)F)c4cccc(c4)[N+](=O)[O-],5.9,Dev-set
CHEMBL395459,[O-][S+](c1ccc(\C=C\c2ccc(F)cc2)nc1)c3ccccc3F,5.5,Dev-set
CHEMBL468759,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.95,Dev-set
CHEMBL166112,[O-][N+](=O)c1c2ccccc2cc3ccccc13,5.3,Dev-set
CHEMBL163970,[O-][N+](=O)c1cc(c2ccccc2c1)[N+](=O)[O-],4.8,Dev-set
CHEMBL1418603,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,5.15,Dev-set
CHEMBL3612928,[2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,4.7,Dev-set
CHEMBL2021976,O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(OCCCCN3CCCCC3)cc2,4,Dev-set
CHEMBL2374027,[C@]123c4c5c(O)ccc4CC(N(CC3)CC=C)[C@]2(O)CCC(\[C@H]1O5)=N/N=C(/[C@H]6O7)CC[C@@]8(O)C(N(CC9)CC=C)Cc1ccc(O)c7c1[C@@]689,4.7,Dev-set
CHEMBL199824,[11CH3]Oc1ccc2cccc(N3CCN(CCCCN4N=CC(=O)N(C)C4=O)CC3)c2c1,5,Dev-set
CHEMBL1085964,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnccn4,4.61,Dev-set
CHEMBL1290731,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccnc3,4.5,Dev-set
CHEMBL1290392,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccc(c3)S(=O)(=O)C,4.2,Dev-set
CHEMBL1289063,CC(C)S(=O)(=O)N[C@H]1CN(C[C@@H]1c2ccc(cc2)c3ccc(F)nc3)c4ccccc4,7.1,Dev-set
CHEMBL1289960,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccc(NS(=O)(=O)C)c3,4.5,Dev-set
CHEMBL1290391,CC(C)S(=O)(=O)N[C@H]1CN(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C#N)c4ccccc4,6.1,Dev-set
CHEMBL1290732,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccnc3F,5.2,Dev-set
CHEMBL1290503,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccc(NC(=O)C)c3,4.9,Dev-set
CHEMBL1289180,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3ccsc3,5.4,Dev-set
CHEMBL1290165,CC(C)S(=O)(=O)N[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cccc(NS(=O)(=O)C)c3)c4ccccc4,5.89,Dev-set
CHEMBL3127692,CC(C)S(=O)(=O)N1CCC2(CCN(C2)C(=O)N3CCCN(CC3)C4CCC4)CC1,4.48,Dev-set
CHEMBL1784526,CC(C)S(=O)(=O)Nc1cc(C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7cccc(F)c7)c(F)cc1F,5.05,Dev-set
CHEMBL460217,CC(C[C@H](NC(=O)C1CCC1)c2ccccc2)N3CCC(CC3)c4[nH]ncc4c5ccncc5,6.93,Dev-set
CHEMBL516939,CC(C[C@H](NC(=O)C1CCC1)c2ccccc2)N3CCC(CC3)c4oc(C)nn4,5.28,Dev-set
CHEMBL459598,CC(C[C@H](NC(=O)C1CCC1)c2ccccc2)N3CCC(CC3)c4oc(CN(C)C)nn4,5.51,Dev-set
CHEMBL469542,CC(C[C@H](NC(=O)C1CCC1)c2ccccc2)N3CCC(CC3)n4c(C)nnc4C,6.07,Dev-set
CHEMBL460009,CC(C[C@H](NC(=O)C1CCC1)c2ccccc2)N3CCC(CC3)N4C=C(NC4=O)c5ccccc5,8.33,Dev-set
CHEMBL1289179,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccs3,4.2,Dev-set
CHEMBL3219616,CC[C@@]1([C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]12)c5cccc(NS(=O)(=O)C)c5,5.8,Dev-set
CHEMBL1957718,CC[C@@]1([C@@H]2CN(CC3Cc4ccccc4C3)C[C@H]12)c5cccc(NS(=O)(=O)C)c5,6.49,Dev-set
CHEMBL549433,CC[C@@H]1Sc2ccccc2O[C@@H]1c3ccc(OCCCN4CCCC4)cc3,7.96,Dev-set
CHEMBL176459,CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O,5.5,Dev-set
CHEMBL366328,CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC(C)(C)C)cc4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,5.3,Dev-set
CHEMBL366871,CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,4.43,Dev-set
CHEMBL1289664,CC[C@@](O)(c1cn(Cc2ccc3c(c4ccc(F)cc4)c(sc3c2)C(=O)N)nn1)C(F)(F)F,5,Dev-set
CHEMBL3219615,CC[C@@]1([C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]12)c5cccc(c5)C(=O)N,5.66,Dev-set
CHEMBL3577900,CC[C@@H](N(Cc1cccc(c1)C(=O)O)C(=O)c2cnc3ccccc3c2)c4ccc(F)cc4,4.82,Dev-set
CHEMBL3601322,CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)C[C@@H]4CC[C@H](CC4)N(C)C)c5ccc(Cl)cc5,5.89,Dev-set
CHEMBL1258615,CC(N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccccc4,8.22,Dev-set
CHEMBL1222240,CC[C@@H](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23,5.12,Dev-set
CHEMBL1289665,CC[C@](O)(c1cn(Cc2ccc3c(c4ccc(F)cc4)c(sc3c2)C(=O)O)nn1)C(F)(F)F,4.7,Dev-set
CHEMBL282489,CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC,4.6,Dev-set
CHEMBL3601324,CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)C[C@@H]4CC[C@H](CC4)NC(=O)CC)c5ccc(Cl)cc5,4.52,Dev-set
CHEMBL1289558,CC[C@](O)(c1cn(Cc2ccc3c(c4ccc(F)cc4)c(sc3c2)C(=O)N)nn1)C(F)(F)F,4.9,Dev-set
CHEMBL2403848,CC(C)S(=O)(=O)c1ccccc1Nc2nc(Nc3cc(C)c(cc3OC4CCC4)C5CCNCC5)ncc2Cl,5.52,Dev-set
CHEMBL273165,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5cc6nc(C)oc6c(Br)c5CC4,5,Dev-set
CHEMBL2164360,CC(Cc1ccccn1)N2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O,5.07,Dev-set
CHEMBL2146865,CC(CN1CCN(CCc2ccc(cc2)[N+](=O)[O-])CC1)c3ccc(cc3)[N+](=O)[O-],8.51,Dev-set
CHEMBL272300,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5cc6CN(C)C(=O)c6cc5CC4,4.4,Dev-set
CHEMBL242603,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5ccc(cc5CC4)c6cc(C)nn6C,5.9,Dev-set
CHEMBL270239,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5cc6nc(C)oc6c(C)c5CC4,4.9,Dev-set
CHEMBL3699564,CC(Cc1ccncc1)c2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4,5.06,Dev-set
CHEMBL257525,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5cc6nc(oc6c(C)c5CC4)C(F)(F)F,6,Dev-set
CHEMBL549930,CC(Cn1ccnc1)NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.5,Dev-set
CHEMBL605540,CC(F)CN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3cccc(OC(F)(F)F)c3)C(=O)c4cn(C)cn4,5.3,Dev-set
CHEMBL487053,CC(N(C)C)c1ccccc1Oc2ccc(Cl)c(Cl)c2,6.05,Dev-set
CHEMBL1256359,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,5.05,Dev-set
CHEMBL1255748,CC(N)Cc1c(OC)cc(I)c(c1)OC,4.8,Dev-set
CHEMBL1600780,CC(N)Cc1c[nH]c(c12)ccc(c2)OCc3cccs3,5.55,Dev-set
CHEMBL558,CC(N)COc1c(C)cccc1C,5,Dev-set
CHEMBL1258616,CC(N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccc(C)s4,8.8,Dev-set
CHEMBL255618,CC(CCSc1nnc(c2cccc3nc(C)ccc23)n1C)N4CCc5cc6nc(oc6c(Br)c5CC4)C(F)(F)F,5.7,Dev-set
CHEMBL2204266,CC(C)Oc1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.55,Dev-set
CHEMBL1083405,CC(C)Oc1ccccc1CC(N2CCNCC2)c3ccccc3,5.2,Dev-set
CHEMBL1289294,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3ccc(F)nc3,4.9,Dev-set
CHEMBL1836170,CC(C)Oc1ncc(cc1C#N)c2onc(n2)c3ccc4CCNCCc4c3,5.5,Dev-set
CHEMBL1289409,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3ccc(F)cn3,4.2,Dev-set
CHEMBL1224091,CC(C)OCC1(CCCN1)C(=O)c2ccc(N)c(Cl)c2,5,Dev-set
CHEMBL2403831,CC(C)Oc1nc(ncc1Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)C4CCNCC4,6.4,Dev-set
CHEMBL1289181,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3ccc(cc3)C#N,4.9,Dev-set
CHEMBL1289293,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3cccc(c3)C(=O)C,4.2,Dev-set
CHEMBL1289410,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3cccs3,4.2,Dev-set
CHEMBL1289523,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3ccsc3,4.2,Dev-set
CHEMBL1289408,CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c2ccc(cc2)c3cncc(F)c3,4.2,Dev-set
CHEMBL1290166,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C#N,5.7,Dev-set
CHEMBL1289062,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3ccc(F)nc3,6,Dev-set
CHEMBL1290504,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccc(c3)C(=O)C,5.1,Dev-set
CHEMBL1290612,CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c2ccc(cc2)c3cccc(c3)C(F)(F)F,5.4,Dev-set
CHEMBL3219614,CC[C@@]1([C@@H]2CN(CCCC3(O)CCCCC3)C[C@H]12)c4cccc(NS(=O)(=O)C)c4,6.15,Dev-set
CHEMBL1084721,CC(O)c1ccccc1S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3)cc2,5.4,Dev-set
CHEMBL52794,CC(O)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5.34,Dev-set
CHEMBL3289813,CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F,4.48,Dev-set
CHEMBL1170071,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,4.7,Dev-set
CHEMBL1172999,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3F)C#N)S(=O)(=O)C)C(F)(F)F,5.52,Dev-set
CHEMBL1172199,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,5.16,Dev-set
CHEMBL2017108,CC(O)c1c(onc1[C@H]2CNCC[C@]2(O)c3ccc(F)c(F)c3)c4ccccc4CCNC(=O)C,4.47,Dev-set
CHEMBL1824029,CC(O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL1171649,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,4.7,Dev-set
CHEMBL1171470,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3cnc(cn3)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,4.4,Dev-set
CHEMBL2325990,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(cc4)S(=O)(=O)C,4.48,Dev-set
CHEMBL1169701,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,5,Dev-set
CHEMBL1956195,CC(Oc1ccccc1CC2CC2)C3=NCCN3,5.05,Dev-set
CHEMBL1171471,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cn3)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,4.4,Dev-set
CHEMBL1171472,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3cnc(nc3)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,4.4,Dev-set
CHEMBL495095,CC(Oc1ccccc1CC=C)C2=NCCN2,4.77,Dev-set
CHEMBL1171498,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C#N)S(=O)(=O)C)C(F)(F)F,5.92,Dev-set
CHEMBL1783889,CC(C)N1CCN(CC1)C(=O)c2ccc(CN3CCCCC3)cc2,4.52,Dev-set
CHEMBL1091356,CC(C)N1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)C7CCOCC7)cc2,4.52,Dev-set
CHEMBL219803,CC(C)N1CCN(CC1)C(=O)N2CCc3ccccc3C2,3.94,Dev-set
CHEMBL219128,CC(C)N1CCN(CC1)C(=O)N2CCC(CC2)C(C)(C)C,4.17,Dev-set
CHEMBL218834,CC(C)N1CCN(CC1)C(=O)N2CCC(CC2)C(=O)N3CC4CCC(CC4)C3,3.94,Dev-set
CHEMBL218410,CC(C)N1CCN(CC1)C(=O)N2CCC(CC2)C(=O)OC(C)(C)C,4,Dev-set
CHEMBL3127679,CC(C)N1CCN(CC1)C(=O)C2CC3(CCN(CC3)C4CCOCC4)C2,4.48,Dev-set
CHEMBL3577958,CC(C)N1CCN(CC1)C(=O)c2ccc(CN3CCC(F)CC3)cc2,5,Dev-set
CHEMBL3127682,CC(C)N1CCN(CC1)C(=O)N2CCC3(CCCN(C3)C4CCOCC4)C2,4.48,Dev-set
CHEMBL374493,CC(C)N1CCN(CC1)C(=O)N2CCC(CC2)c3ccccc3,4.28,Dev-set
CHEMBL1171499,CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,5,Dev-set
CHEMBL219074,CC(C)N1CCN(CC1)C(=O)N2CCC(Cc3ccccc3)CC2,4.42,Dev-set
CHEMBL258176,CC(C)N1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,4.6,Dev-set
CHEMBL3127683,CC(C)N1CCN(CC1)C(=O)N2CCC3(CCN(CC3)C4CCOCC4)C2,4.48,Dev-set
CHEMBL220407,CC(C)N1CCN(CC1)C(=O)N2CCC(CC2)NC(=O)C3CCCC3,3.81,Dev-set
CHEMBL239596,CC(C)N1CCN(CC1)C2CCc3ccc(OCc4noc(n4)c5ccc(Cl)cc5)cc23,7,Dev-set
CHEMBL1090795,CC(N1CCOCC1)C(O)(c2cccnc2)c3cccnc3,4.22,Dev-set
CHEMBL366868,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(cc4)C(C)C)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,5.1,Dev-set
CHEMBL174004,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(cc4)c5ccccc5)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O,5.5,Dev-set
CHEMBL519266,CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)\C(=O)OC)C(=O)Nc4ccccc34,3.11,Dev-set
CHEMBL2063169,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)[C@@H](C)CC,4.64,Dev-set
CHEMBL176933,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,5.4,Dev-set
CHEMBL174457,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccccc4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,4.5,Dev-set
CHEMBL1289557,CC[C@](O)(c1cn(Cc2ccc3c(c4cccc(F)c4)c(sc3c2)C(=O)N)nn1)C(F)(F)F,4.9,Dev-set
CHEMBL1289447,CC[C@](O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)N)nn1)C(F)(F)F,4.8,Dev-set
CHEMBL10284,CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)c3ccccc3)c4ccccc4,4.45,Dev-set
CHEMBL2063168,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C,4.63,Dev-set
CHEMBL367246,CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(cc4)C#N)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,5,Dev-set
CHEMBL14762,CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1,4.45,Dev-set
CHEMBL572996,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O,6.39,Dev-set
CHEMBL1514,CC[C@H](OC(=O)C)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,5.66,Dev-set
CHEMBL503,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,4.7,Dev-set
CHEMBL584549,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O,8,Dev-set
CHEMBL172090,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)[C@H](C1)c5cccc(F)c5)C(=O)O,4.7,Dev-set
CHEMBL249601,CC(N1C[C@H](N)[C@@H](C1)C(=O)N2CCC[C@H]2C#N)c3ccc(cc3)C#N,5,Dev-set
CHEMBL564741,CC(N1CCN(CCN2Cc3ccccc3C2)C1=O)c4cccc(c4)C(F)(F)F,5.9,Dev-set
CHEMBL568361,CC(O)(c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)c5ccc(F)c(F)c5,6.28,Dev-set
CHEMBL2325986,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4,4.48,Dev-set
CHEMBL2325997,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,5.14,Dev-set
CHEMBL2325987,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4,4.57,Dev-set
CHEMBL1258724,CC(N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccccc4C,8.31,Dev-set
CHEMBL1258962,CC(N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccncc4,8.43,Dev-set
CHEMBL564413,CC(NC(=O)CC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)C4=CNC(=O)C=C4,4.5,Dev-set
CHEMBL2325989,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccn4,4.48,Dev-set
CHEMBL176571,CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O,5.2,Dev-set
CHEMBL2164393,CC(NC(=O)C1N(CCc2ccccn2)C(=O)c3ccccc13)c4ccc(OCC(F)(F)F)cc4,5.14,Dev-set
CHEMBL1354914,CC(O)[C@@H](O)[C@H](N1)CNc(c12)nc(N)[nH]c2=O,5.45,Dev-set
CHEMBL1097455,CC(O)(C(=O)NC1CC(C)(C)Oc2nc(c3ccc(Cl)cc3Cl)c(cc12)c4ccc(Cl)cc4)C(F)(F)F,6.22,Dev-set
CHEMBL2325988,CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4cccnc4,4.48,Dev-set
CHEMBL61191,CC(O)(c1ccccc1)c2ccc(cn2)C(Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OC(F)F)c4,5.9,Dev-set
CHEMBL1091793,CC(c1cccc(F)n1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL447328,C(N1CCC(CC1)c2n[nH]c(n2)c3ccccn3)c4ccc(cc4)c5nc6ccn7cnnc7c6cc5c8ccccc8,5,Dev-set
CHEMBL2012277,C(N1CCC(CC1)Oc2ncnc3c2ccn3Cc4ccccc4)c5ccccc5,5.9,Dev-set
CHEMBL1504335,C(N1CCN(Cc2oc(nn2)c3ccccc3)CC1)c4ccccc4,4.56,Dev-set
CHEMBL2069925,C(N1CCN(Cc2nc3ccccc3s2)CC1)c4oc(nn4)c5ccccc5,4.52,Dev-set
CHEMBL2012244,C(N1CCC(CC1)Oc2ncnc3c2ccn3Cc4ccccc4)c5cscn5,6.12,Dev-set
CHEMBL46523,C(N1CCCC(C1)c2c([nH]c3ccccc23)c4ccccc4)c5ccccc5,6.5,Dev-set
CHEMBL454760,C(N1CCCCC1)c2ccc(Oc3nc4ccccc4s3)cc2,4.52,Dev-set
CHEMBL2207730,C(N1CCCCC1)c2ccc(Oc3nc4ncccc4s3)cc2,5,Dev-set
CHEMBL1822849,C(COc1ccc(cc1)c2ncc[nH]2)CN3CCCCC3,5,Dev-set
CHEMBL1822689,C(COc1ccc(cc1)c2occc2)CN3CCCCC3,7,Dev-set
CHEMBL1822851,C(COc1ccc(cc1)c2ocnc2)CN3CCCCC3,5.9,Dev-set
CHEMBL1822855,C(COc1ccc(cc1)N2CCCCC2)CN3CCCCC3,6.1,Dev-set
CHEMBL2069921,C(N1CCN(Cc2onc(n2)c3ccccc3)CC1)c4ccccc4,4.9,Dev-set
CHEMBL2069924,C(N1CCN(Cc2nc3ccccc3s2)CC1)c4onc(n4)c5ccccc5,4.89,Dev-set
CHEMBL1258312,C(COc1ccc2CNCc2c1)CN3CCN(CC3)c4cccc5ccccc45,6.1,Dev-set
CHEMBL70902,C(CSc1ccccc1)Sc2ccccc2,4.55,Dev-set
CHEMBL1091774,C[C@@H](c1ccccn1)c2c(CCN3CCCC3)sc4ccccc24,6,Dev-set
CHEMBL3234863,C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c3oc(nn3)C4(CC4)c5ccccc5)c6ccccc6,5.22,Dev-set
CHEMBL1257579,C[C@@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccc(Cl)nc4,8.48,Dev-set
CHEMBL251241,C[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C(=O)N3CCN(CCCOc4ccc(cc4)C(=O)C5CC5)CC3,6.1,Dev-set
CHEMBL1257459,C[C@@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccnc(Cl)c4,7.89,Dev-set
CHEMBL2325742,C[C@@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,5.04,Dev-set
CHEMBL298817,C[C@@H](N1C=Nc2cc(Cl)ccc2C1=O)[C@](O)(Cn3cncn3)c4ccc(F)cc4F,4.46,Dev-set
CHEMBL1257226,C[C@@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccccc4,7.89,Dev-set
CHEMBL3261615,C[C@@H](N1CCn2nc(nc2C1)c3ccc(nc3)C#N)[C@](O)(Cn4cncn4)c5ccc(F)cc5F,4.4,Dev-set
CHEMBL1684954,C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3,5,Dev-set
CHEMBL2151146,C[C@@H](NC(=O)Cc1ccc(cc1)c2cnn3ncccc23)c4ccc(OCC(F)(F)F)cn4,4.52,Dev-set
CHEMBL2151147,C[C@@H](NC(=O)Cc1ccc(cc1)c2nccnc2C)c3ccc(OCC(F)(F)F)cn3,4.52,Dev-set
CHEMBL2151145,C[C@@H](NC(=O)Cc1ccc(cc1)c2ocnc2C)c3ccc(OCC(F)(F)F)cn3,4.52,Dev-set
CHEMBL2151144,C[C@@H](NC(=O)Cc1ccc(cc1)N2CC[C@H](F)C2)c3ccc(OCC(F)(F)F)cn3,5,Dev-set
CHEMBL491571,C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNS(=O)(=O)N)C3,2.3,Dev-set
CHEMBL1083646,C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(c(cc12)c3ccc(Cl)cc3)c4ccc(Cl)cc4Cl,6.92,Dev-set
CHEMBL2386635,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@@H](CC#N)CC4,4,Dev-set
CHEMBL2146750,C[C@@H](C(=O)O)c1ccc([C@H](N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F,4.82,Dev-set
CHEMBL389499,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5ccccc45,5,Dev-set
CHEMBL2324247,C(Oc1ccccc1)c2cccc(COc3ccccc3)n2,7.13,Dev-set
CHEMBL224917,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(Cn6ccnn6)ccc45,5,Dev-set
CHEMBL1083706,C(Oc1ccccc1CC(N2CCNCC2)c3ccccc3)C4CC4,5.53,Dev-set
CHEMBL445794,C(O[C@H]1CCNC1)c2ccc3ccccc3c2,4.8,Dev-set
CHEMBL451460,C(Oc1ccc2ccccc2c1)C3CCNC3,5.3,Dev-set
CHEMBL224889,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(Cn6cccn6)ccc45,5,Dev-set
CHEMBL469809,C(O[C@@H]1CCNC1)c2ccc3ccccc3c2,4.79,Dev-set
CHEMBL1085326,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cocc4,5.7,Dev-set
CHEMBL1083463,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnn(c4C)c5ccc(Cl)c(Cl)c5,6.22,Dev-set
CHEMBL1085828,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cncnc4,4.4,Dev-set
CHEMBL393581,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnn(c4C)c5ccccn5,4.7,Dev-set
CHEMBL224918,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(Cn6cncn6)ccc45,5,Dev-set
CHEMBL224834,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(Cn6ccnc6)ccc45,5.84,Dev-set
CHEMBL1083462,C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4cnn(c4C)c5ccc(nn5)N(C)C,4.74,Dev-set
CHEMBL224027,C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(CN6CCSC6)ccc45,5,Dev-set
CHEMBL453996,C(Oc1ccc2ccccc2c1)C3CCNCC3,5.4,Dev-set
CHEMBL319706,C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2,6,Dev-set
CHEMBL452864,C(S\C(=N/C1CCCCC1)\NC2CCCCC2)C3=CSC4=NCCN34,4.7,Dev-set
CHEMBL1683445,C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CC1)c2ccc(F)cc2)N(O)C=O)c3ncc(F)cn3,4.68,Dev-set
CHEMBL564930,C[C@@]12CC[C@@H](CN(CCN3CCN(C3=O)c4cccc(Cl)c4)C1)C2(C)C,5.9,Dev-set
CHEMBL1615187,C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2c(C)onc2C)CC1)N(O)C=O)c3ncc(F)cn3,4.19,Dev-set
CHEMBL17350,C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3,5,Dev-set
CHEMBL1369381,C(SCc1ccccc1)c2ccccc2,4.5,Dev-set
CHEMBL1615186,C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3,5.1,Dev-set
CHEMBL1683444,C[C@@H](C[C@@H](CS(=O)(=O)N1CCC(CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3,5.3,Dev-set
CHEMBL1683443,C[C@@H](C[C@@H](CS(=O)(=O)N1CCN(CC1)c2ccc(F)cc2)N(O)C=O)c3ncc(F)cn3,4.59,Dev-set
CHEMBL2159341,C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2nc(cc2c3ccc4cc(C)ccc4c3)c5cc(Cl)cc(Cl)c5,5,Dev-set
CHEMBL2159339,C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2nc(cc2c3ccc4cc(ccc4c3)C(F)(F)F)c5cc(Cl)cc(Cl)c5,5.92,Dev-set
CHEMBL1092495,C[C@@H](c1ccc(F)cn1)c2c(CCN(C)C)sc3ccccc23,6.62,Dev-set
CHEMBL563920,C[C@@H](c1ccccn1)c2c(CCN(C)C)oc3ccccc23,5.92,Dev-set
CHEMBL564144,C[C@@H](c1ccccn1)c2c(CCN(C)C)sc3ccccc23,5.85,Dev-set
CHEMBL1091775,C[C@@H](c1ccccn1)c2c(CCN3CCC3)sc4ccccc24,5.38,Dev-set
CHEMBL2180070,C[C@@H](N1CC(C1)c2ncccn2)C3=Nc4c(cnn4C5CCCC5)C(=O)N3,4.27,Dev-set
CHEMBL3408274,C[C@@H](N(C)c1cc(F)cc(F)c1)c2cc(cc3C(=O)C=C(Oc23)N4CCOCC4)C(=O)N(C)C,4.72,Dev-set
CHEMBL3219109,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4nc(C)ns4,4.96,Dev-set
CHEMBL559147,C[C@@H](N)[C@@H]1CC[C@H](CC1)C(=O)Nc2ccncc2,4.1,Dev-set
CHEMBL3580774,C[C@@H](COc1ccc(F)cc1[C@@H](C)C(F)(F)F)N2CCN3C(=O)C(=CC=C3C2=O)n4cnc(C)c4,5.04,Dev-set
CHEMBL3577885,C[C@@H](N(Cc1cccc(c1)C(=O)O)C(=O)c2cnc3ccccc3c2)c4ccc(F)cc4,4.8,Dev-set
CHEMBL3577889,C[C@@H](N(Cc1cccc(c1)C(=O)O)C(=O)c2cc3ccccc3cn2)c4ccc(F)cc4,5,Dev-set
CHEMBL3219108,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4nccs4,5.05,Dev-set
CHEMBL3576881,C[C@@H](N(Cc1cccc(c1)C(=O)O)C(=O)c2cn3ccccc3n2)c4ccc(F)cc4,5,Dev-set
CHEMBL3220879,C[C@@H](N)C(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,5.31,Dev-set
CHEMBL558133,C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(CC2)(C(=O)N3CCCC3)c4ccccc4)C(C)(C)C1)c5ccc(C)cc5,5,Dev-set
CHEMBL551876,C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(CC2)(C(=O)N3CCCC3)c4ccccc4)C(C)(C)C1)c5ccc(Cl)cc5,5.89,Dev-set
CHEMBL549917,C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(CC2)(C(=O)N3CCCC3)c4ccccc4)C(C)(C)C1)c5ccc(F)cc5,5,Dev-set
CHEMBL564810,C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(CC2)(C(=O)N3CCCC3)c4ccccc4)C(C)(C)C1)c5ccccc5,5,Dev-set
CHEMBL508368,C[C@@H](N[C@@H]1CCCc2c1[nH]c3ccc(Br)cc23)c4ccccc4,5.77,Dev-set
CHEMBL1257458,C[C@@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccc(C)nc4,8.52,Dev-set
CHEMBL1257347,C[C@@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccc(C)s4,8.55,Dev-set
CHEMBL3577881,C[C@@H](N(Cc1cccc(c1)C(=O)O)C(=O)c2cc3ccccn3n2)c4ccc(F)cc4,5,Dev-set
CHEMBL1092496,CC(c1ccc(C)nc1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1256910,Cc(c1)cc(C)c(c1C)/N=c(n(C)c2=O)\cc3n2CCc(c34)cc(OC)c(c4)OC,4.45,Dev-set
CHEMBL1091790,CC(c1ccncc1)c2c(CCN(C)C)sc3ccccc23,5.7,Dev-set
CHEMBL1091791,CC(c1cc(C)ccn1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1091776,CC(c1cccnc1)c2c(CCN(C)C)sc3ccccc23,8.3,Dev-set
CHEMBL3634825,CC(c1ccc(OCCCN2CCC(CC2)c3noc4cc(F)ccc34)cc1)c5oc6ccccc6n5,6,Dev-set
CHEMBL1093607,CC(c1c(CCN(C)C)sc2ccccc12)n3ccnc3,5.3,Dev-set
CHEMBL1090432,CC(c1ccccn1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1092767,CC(c1nccs1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL2164380,CC(CC#N)N1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)c3ccccc3C1=O,4.51,Dev-set
CHEMBL494478,CC(CC(C)(C)C)N1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.66,Dev-set
CHEMBL363295,CC(CC(c1ccccc1)c2ccccc2)NC(C)(C)C,5.24,Dev-set
CHEMBL2146866,CC(Cc1ccc(cc1)[N+](=O)[O-])N2CCN(CCc3ccc(cc3)[N+](=O)[O-])CC2,8.41,Dev-set
CHEMBL1496715,CC(Cc1ccc(cc1)C(C)(C)C)C=O,4.3,Dev-set
CHEMBL52,CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,4.45,Dev-set
CHEMBL24072,CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3,7.19,Dev-set
CHEMBL1092494,C[C@@H](c1ncccc1Cl)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL2385096,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](C4)NCC(F)(F)F,4,Dev-set
CHEMBL2386636,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@@H](CCC#N)CC4,4.7,Dev-set
CHEMBL209456,C[C@@H](O[C@H]1C[C@@H](C)C(=O)NC[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5.6,Dev-set
CHEMBL2386629,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@H](CC4)NCC(F)(F)F,4,Dev-set
CHEMBL378663,C[C@@H](O[C@H]1C[C@@H](C)C(=O)N(C)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5.3,Dev-set
CHEMBL2386653,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CCCOC4,4,Dev-set
CHEMBL2386633,C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@H](CC4)C#N,4,Dev-set
CHEMBL377300,C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C,4.74,Dev-set
CHEMBL413279,C[C@@H](O[C@H]1C[C@@H](C)N(C)C(=O)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL209407,C[C@@H](O[C@H]1C[C@@H](C)NC(=O)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5.1,Dev-set
CHEMBL209240,C[C@@H](O[C@H]1CCC(=O)N(C)[C@@H](C)[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5.2,Dev-set
CHEMBL437878,C[C@@H](O[C@H]1CCC(=O)N(C)C[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL425956,C[C@@H](O[C@H]1CCC(=O)N[C@@H](C)[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL380680,C[C@@H](O[C@H]1CCC(=O)NC[C@@H]1c2ccc(F)cc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL210630,C[C@@H](O[C@H]1CCc2nccn2C[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL210365,C[C@@H](O[C@H]1CCc2nnc(O)n2C[C@@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL3237713,C[C@@H](O)CN(C)C1CCN(CC1)c2ccc(Nc3ncc4c5ccncc5n([C@@H]6CC[C@@H](C)CC6)c4n3)nn2,6.04,Dev-set
CHEMBL294029,C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4ccc(F)cc4F,4.98,Dev-set
CHEMBL1091778,C[C@@H](c1cccnc1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL2325485,C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(C)c3)NC(=O)c4ccc(Br)cc4,4.7,Dev-set
CHEMBL1091782,C[C@@H](c1cscn1)c2c(CCN(C)C)sc3ccccc23,5.77,Dev-set
CHEMBL638,C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F,4.4,Dev-set
CHEMBL1092126,C[C@@H](c1ncccc1C)c2c(CCN(C)C)sc3ccccc23,6.04,Dev-set
CHEMBL1092118,C[C@@H](c1cncs1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1092377,C[C@@H](c1ncccc1F)c2c(CCN(C)C)sc3ccccc23,6.48,Dev-set
CHEMBL3221509,C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(Cl)cn4,4,Dev-set
CHEMBL3221511,C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.2,Dev-set
CHEMBL3221510,C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(F)cn4,4,Dev-set
CHEMBL3217924,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N(C)C)cc(c1)C(=O)Nc3ccn(C)n3,4,Dev-set
CHEMBL3219107,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4cc[nH]n4,4,Dev-set
CHEMBL3217925,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4ccn(C)n4,4.15,Dev-set
CHEMBL3219106,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4ccn(n4)C(C)C,4.51,Dev-set
CHEMBL3219110,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4cnc(C)cn4,4.42,Dev-set
CHEMBL1822852,C(COc1ccc(cc1)C2=NCCO2)CN3CCCCC3,5,Dev-set
CHEMBL3086032,C[C@H](NC(=O)[C@@H]1CC[C@H](C[C@H]1c2ccc(Br)cc2)N3CCOCC3)c4ccc(F)cc4,5.66,Dev-set
CHEMBL220360,C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N,4.85,Dev-set
CHEMBL583867,C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3cnccc23)C(=O)c4ccccc4,4.1,Dev-set
CHEMBL3703278,C[C@@H]1Oc2ccc(cc2[C@@]3(COC(=N3)N)C14COC4)c5cccnc5F,5,Dev-set
CHEMBL1835039,C[C@H](Nc1ccc(C(=O)N)c2[nH]c3cc(ccc3c12)c4cnn(C)c4)C(C)(C)C,4.54,Dev-set
CHEMBL2151319,C[C@H](Nc1ccc2ncn(c3cc([nH]n3)C4CC4)c2n1)c5ncc(F)cn5,4.49,Dev-set
CHEMBL1257227,C[C@H](N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccccc4,8.74,Dev-set
CHEMBL1829763,C[C@H](N1CC[C@@](CCO)(OC1=O)c2ccc(F)cc2)c3ccc(cc3)c4ccc(F)cc4F,5,Dev-set
CHEMBL585487,C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3cccnc23)C(=O)c4ccccc4,4.1,Dev-set
CHEMBL466630,C[C@@H]1CN(CCC#N)CCN1c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,5,Dev-set
CHEMBL3357996,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)C#N)cn2)c4oc(nn4)C(F)(F)F,5.44,Dev-set
CHEMBL567570,C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3ccccc23)C(=O)c4ccccc4,4.1,Dev-set
CHEMBL3357997,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)c4oc(nn4)C(F)(F)F,5.03,Dev-set
CHEMBL585498,C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3ccncc23)C(=O)c4ccccc4,4.1,Dev-set
CHEMBL1098752,C[C@@H]1CN(CCN1)c2nc(Nc3ccncn3)c4c(n2)c(C)nn4CCOCC(F)(F)F,6.05,Dev-set
CHEMBL442078,C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3ncccc23)C(=O)c4ccccc4,4.1,Dev-set
CHEMBL2325743,C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,5.17,Dev-set
CHEMBL1094521,C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(c(cc12)c3ccc(Cl)cc3)c4ccc(Cl)cc4Cl,6.47,Dev-set
CHEMBL1084976,C[C@H](O)c1ccccc1S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3)cc2,5.1,Dev-set
CHEMBL390855,C[C@H](N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4C(C)COc2c34)C(=O)O,4,Dev-set
CHEMBL1807804,C[C@H](N)C(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4,4.48,Dev-set
CHEMBL429760,C[C@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)C,4.96,Dev-set
CHEMBL255968,C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,5,Dev-set
CHEMBL590593,C[C@H](O)C(=O)N1CC[C@@H](C1)N(Cc2cc(Cl)ccc2Cl)c3ccc(C#N)c(Cl)c3,5.66,Dev-set
CHEMBL515311,C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,4.62,Dev-set
CHEMBL3417505,C[C@H](COc1ccc(cc1)C2=NNC(=O)C3CC23)CN4CCC[C@H]4C,5.1,Dev-set
CHEMBL230812,C[C@H](N)[C@@H]1CCN(C1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,4.29,Dev-set
CHEMBL3634015,C[C@H](NC(=O)COc1cc(c2c(nn(C)c2n1)c3ccccc3)C(F)(F)F)c4c(C)n[nH]c4C,4.52,Dev-set
CHEMBL2147537,C[C@H](N)CNc1nc(cc2cnccc12)c3ccncc3,4.52,Dev-set
CHEMBL3220878,C[C@H](N)C(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,5.89,Dev-set
CHEMBL1316222,C[C@H](N)CN(CC1)c(c12)cc(Br)cc2,4.7,Dev-set
CHEMBL3221514,C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.2,Dev-set
CHEMBL3221513,C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(F)cn4,4,Dev-set
CHEMBL3357994,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)c4oc(nn4)C(F)(F)F,5.16,Dev-set
CHEMBL465956,C[C@@H]1CN(CC2(CCC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,4.19,Dev-set
CHEMBL465955,C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,4,Dev-set
CHEMBL203230,C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12,4.4,Dev-set
CHEMBL522964,C[C@@H]1CN(CC2(CC2)c3ccncc3)CCN1S(=O)(=O)c4ccc(cc4)C(C)(O)C(F)(F)F,6.36,Dev-set
CHEMBL480219,C[C@@H]1CN(Cc2ccc(cc2)n3ccnc3C(=O)N4CCC(CC4)Nc5cccc(F)c5)C[C@H](C)N1,4.6,Dev-set
CHEMBL3288030,C[C@@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)c4cccc(Oc5ncc(F)cc5C(=O)N[C@@H]6CC[C@@H](CC6)NC(=O)c7cc(C)ccc7O)c4)C[C@H](C)N1,5.2,Dev-set
CHEMBL516636,C[C@@H]1CN(CC2(CC2)c3ccc(cc3)C(=O)N)CCN1S(=O)(=O)c4ccc(cc4)C(C)(O)C(F)(F)F,5.19,Dev-set
CHEMBL473921,C[C@@H]1CN(Cc2ccc(cc2)c3cccnc3C(=O)N4CCC(CC4)Nc5ccc(F)cc5)C[C@H](C)N1,4.5,Dev-set
CHEMBL191054,C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)c(C)c3N12,5.6,Dev-set
CHEMBL3355072,C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)S(=O)(=O)C,5.82,Dev-set
CHEMBL568237,C[C@@H]1CNCCN1C2=CC(=O)N(C)C(=N2)COc3ccccc3C(F)(F)F,4.9,Dev-set
CHEMBL3355073,C[C@@H]1Cn2ncc(C3CCN(CC3)S(=O)(=O)C)c2CN1c4ccnc5[nH]ccc45,4.52,Dev-set
CHEMBL1778190,C[C@@H]1CNc2cc(ccc2C(=O)N)n3c(CCCN1)c(C)c4C(=O)CC(C)(C)Cc34,5.49,Dev-set
CHEMBL206845,C[C@@H]1CNC[C@H]2Cc3ccc(C)nc3N12,4.68,Dev-set
CHEMBL3355074,C[C@@H]1Cn2ncc(C3CCN(CC3)S(=O)(=O)C)c2CN1c4cc(Cl)nc5[nH]ccc45,4.9,Dev-set
CHEMBL203013,C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12,4.52,Dev-set
CHEMBL3288029,C[C@@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)c4cccc(Oc5ncc(F)cc5C(=O)N[C@@H]6CC[C@@H](CC6)NC(=O)c7nc(C)cs7)c4)C[C@H](C)N1,4.7,Dev-set
CHEMBL3358000,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)n4cnnn4)cn2)c5oc(nn5)C(F)(F)F,5.24,Dev-set
CHEMBL3357995,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3C#N)S(=O)(=O)C)cn2)c4oc(nn4)C(F)(F)F,5.19,Dev-set
CHEMBL466427,C[C@@H]1CN(CC#N)CCN1c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,5,Dev-set
CHEMBL3358009,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)N=S(=O)(C)C)cn2)c4onc(n4)C(F)(F)F,4.52,Dev-set
CHEMBL3358004,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=N)(=O)C)cc3F)cn2)c4oc(nn4)C(F)(F)F,4.52,Dev-set
CHEMBL3358012,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC4(COC4)C(F)(F)F,4.96,Dev-set
CHEMBL3357999,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)C#N)cn2)c4oc(nn4)C(F)(F)F,4.96,Dev-set
CHEMBL3358005,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)c4onc(n4)C(F)(F)F,5.44,Dev-set
CHEMBL2331605,C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOC[C@@H]3C)c4ncc(nc4n2)c5ccccc5,4.88,Dev-set
CHEMBL1089830,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccn2)C(=O)[C@@H]3CN(C[C@H]3c4ccc(F)cc4F)C(C)(C)C,8.2,Dev-set
CHEMBL460962,C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)[C@](C)(O)C(F)(F)F,4,Dev-set
CHEMBL2336331,C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccccc5,5.4,Dev-set
CHEMBL489500,C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)[C@@](C)(O)C(F)(F)F,4,Dev-set
CHEMBL2336328,C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOCC3)c4ccc(nc4n2)c5cccc(CNCCO)c5,4.89,Dev-set
CHEMBL850,C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,4.74,Dev-set
CHEMBL450887,C[C@@H]1CN(CC(F)F)CCN1c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,5,Dev-set
CHEMBL3330654,C[C@H](O)CONC(=O)c1ncc2cncn2c1Nc3ccc(I)cc3F,5.48,Dev-set
CHEMBL2180014,CC#Cc1cncc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4,4.61,Dev-set
CHEMBL3703304,CC#Cc1cncc(c1)c2cc3c(OCC4(CC4)C35COC(=N5)N)cc2F,5.36,Dev-set
CHEMBL1090433,C[C@H](c1ccccn1)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1091777,C[C@H](c1cccnc1)c2c(CCN(C)C)sc3ccccc23,6.31,Dev-set
CHEMBL3703291,CC#Cc1cncc(c1)c2ccc3OC(CCC(F)(F)F)C4(COC4)C5(COC(=N5)N)c3c2,6,Dev-set
CHEMBL3703302,CC#Cc1cncc(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,6,Dev-set
CHEMBL223943,CC#Cc1cc(cs1)c2n[nH]c3c2Cc4cc(CN5CCN(C)CC5)ccc34,5.85,Dev-set
CHEMBL3703257,CC#Cc1ccnc(c1)c2ccc3OCC4(COC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL1092598,C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3nccs3,5.43,Dev-set
CHEMBL1093058,C[C@H](c1c(CCN(C)C)sc2ccccc12)n3cccn3,5.7,Dev-set
CHEMBL3330655,C[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc3ccc(I)cc3F,4.85,Dev-set
CHEMBL1092765,C[C@H](c1cccnc1F)c2c(CCN(C)C)sc3ccccc23,5.64,Dev-set
CHEMBL1092813,C[C@H](c1cccnc1C)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1092766,C[C@H](c1cccnc1Cl)c2c(CCN(C)C)sc3ccccc23,5.82,Dev-set
CHEMBL556506,C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3cnccn3,5.85,Dev-set
CHEMBL1092599,C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3nc(C)cs3,5.72,Dev-set
CHEMBL3703303,CC#Cc1cncc(c1)c2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,6,Dev-set
CHEMBL1951416,CC#CCn1c(N2CCCNCC2)c(C#N)c3N(C)C(=O)N(Cc4ncc5ccccc5c4C#N)C(=O)c13,4.92,Dev-set
CHEMBL1951612,CC#CCn1c(N2CCCNCC2)c(C#N)c3N(C)C(=O)N(Cc4nccc5ccccc45)C(=O)c13,5.47,Dev-set
CHEMBL1201049,c1nccn1CC(c2c(Cl)cc(Cl)cc2)OCc3ccc(Cl)cc3,5.15,Dev-set
CHEMBL3410207,C1Oc2ccccc2n3cnc(C#Cc4ccccc4)c13,6,Dev-set
CHEMBL1414766,CC(=C)CN=C(S)NN=C1c2ccccc2c3ccccc13,6,Dev-set
CHEMBL566759,CC(=C)COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4,5.96,Dev-set
CHEMBL1951614,CC#CCn1c(N2CCCNCC2)c(C#N)c3N(C)C(=O)N(Cc4c(cnc5ccccc45)C#N)C(=O)c13,5.36,Dev-set
CHEMBL1951613,CC#CCn1c(N2CCCNCC2)c(C#N)c3N(C)C(=O)N(Cc4nc(C)c5ccccc5n4)C(=O)c13,4.92,Dev-set
CHEMBL1257002,c1ncccc1C(=C/CN(C)C)\c2ccc(Br)cc2,5.4,Dev-set
CHEMBL1256921,c1ncccc1NC(=O)N(CC2)c(c3)c2cc(c34)n(C)cc4,5.45,Dev-set
CHEMBL3650834,CC#Cc1cncc(c1)c2ccc3OC(CC4CC4)C5(COC5)C6(COC(=N6)N)c3c2,5.28,Dev-set
CHEMBL1777855,CC#CC(CC(=O)O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1F,4.6,Dev-set
CHEMBL1777878,CC#C[C@H]([C@H]1OC(=O)NC1=O)c2ccc(Oc3ccc(cc3OC(F)F)C(F)(F)F)cc2,5.47,Dev-set
CHEMBL1777861,CC#CC(CC(=O)O)c1ccc(Oc2ccc(cc2OC(F)F)C(F)(F)F)cc1,4.22,Dev-set
CHEMBL2322001,C1NCC(CC=C1)c2ccc3ccccc3c2,4.81,Dev-set
CHEMBL2326690,C1NCC(CC=C1)c2oc3ccccc3c2,4.72,Dev-set
CHEMBL1928705,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,5.3,Dev-set
CHEMBL237547,C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)NC(=O)C,4,Dev-set
CHEMBL2146751,C[C@H](C(=O)O)c1ccc([C@@H](N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F,5.3,Dev-set
CHEMBL1087269,C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4,4.92,Dev-set
CHEMBL1088030,C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4,4.49,Dev-set
CHEMBL1090527,C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c3nccs3,5.9,Dev-set
CHEMBL564226,C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3,6.05,Dev-set
CHEMBL274826,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,4.5,Dev-set
CHEMBL1373007,C[C@]12Cc3cn4c(nc3C=C1CCC5[C@@H]6CC[C@@](O)(C#N)[C@@]6(C)CCC25)nc7ccccc47,5.7,Dev-set
CHEMBL1087398,C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4,4.49,Dev-set
CHEMBL1087268,C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCN(C)CC3)c4ccc(F)cn4,4.89,Dev-set
CHEMBL2021600,C[C@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(C)(C)C,4.8,Dev-set
CHEMBL1255653,C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=NC2=O)N,4.55,Dev-set
CHEMBL230813,C[C@H](NCCC#N)[C@@H]1CCN(C1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,4.14,Dev-set
CHEMBL230914,C[C@H](NCCC#N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4C(C)COc2c34)C(=O)O,3.8,Dev-set
CHEMBL2151320,C[C@H](Nc1ccc2ncn(c3cc(C)[nH]n3)c2n1)c4ncc(F)cn4,4.49,Dev-set
CHEMBL570899,C[C@H](Nc1cncc(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,4.49,Dev-set
CHEMBL1092663,C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c3cnccn3,6.44,Dev-set
CHEMBL2164220,C[C@H](CCNC(=O)c1c(C)cc(Cl)nc1C)N2CCC(CC2)N(Cc3ccsc3)C(=O)CC#N,4.8,Dev-set
CHEMBL2164212,C[C@H](CCNC(=O)c1c(C)cc(Cl)nc1C)N2CCC(CC2)N(Cc3ccsc3)C(=O)NCc4ccc(cc4)C(=O)O,4.3,Dev-set
CHEMBL2409707,C[C@]1(CS(=O)(=O)N2CCC(CC2)Oc3ccc(OC(F)(F)C(F)F)cc3)NC(=O)NC1=O,4.4,Dev-set
CHEMBL2409676,C[C@]1(CS(=O)(=O)N2CCN(CC2)c3ncc(OCc4oc(cc4)C(F)(F)F)cn3)NC(=O)NC1=O,4.36,Dev-set
CHEMBL3221532,C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3c(Cl)cccc3C#N)C(=O)Nc4cnc(C)cn4,4,Dev-set
CHEMBL3221512,C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(Cl)cn4,4,Dev-set
CHEMBL24778,C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(=O)N)NCCOc3ccccc3OCC(F)(F)F,5.1,Dev-set
CHEMBL1478,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4.3,Dev-set
CHEMBL3238274,C[C@](O)(COc1ccc(F)cc1)C(=O)N2CCc3c(cccc23)C#N,4,Dev-set
CHEMBL575448,C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6,5,Dev-set
CHEMBL1090528,C[C@H](C1=C(CCN(C)C)Cc2cc(C)ccc12)c3nccs3,6.21,Dev-set
CHEMBL27769,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,4.5,Dev-set
CHEMBL551927,C[C@]12C[C@H](CC(C1)c3ccccc3)N(CCN4CCN(C4=O)c5cccc(Cl)c5)C2,7.2,Dev-set
CHEMBL1257060,C[C@]12CC[C@@H](O)CC1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O,4.6,Dev-set
CHEMBL3703279,C[C@@H]1Oc2ccc(cc2[C@@]3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL557853,C[C@@H]1Sc2ccccc2O[C@@H]1c3ccc(OCCCN4CCCC4)cc3,8.3,Dev-set
CHEMBL1779545,C[C@@H]1Nc2cc(ccc2C(=O)N)n3c(CCCN4CCCC[C@H]14)c(C)c5C(=O)CC(C)(C)Cc35,5.82,Dev-set
CHEMBL2441636,C[C@H]1CCCN1[C@H]2CCN(C2)c3ccc(NC(=O)C4CCOCC4)c(C)c3,4.72,Dev-set
CHEMBL2403549,C[C@H]1CCCN1[C@@H]2CCN(C2)c3ccc(NC(=O)c4cc(F)ccc4C)c(C)c3,5.74,Dev-set
CHEMBL454173,C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1,4.25,Dev-set
CHEMBL2403550,C[C@H]1CCCN1[C@H]2CCN(C2)c3ccc(NC(=O)c4cc(F)ccc4C)c(C)c3,5.96,Dev-set
CHEMBL549908,C[C@H]1[C@H](Oc2ccccc2S1(=O)=O)c3ccc(OCCCN4CCCC4)cc3,6.36,Dev-set
CHEMBL1950747,C[C@H]1CC(=O)NN=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2,4.57,Dev-set
CHEMBL3087669,C[C@H]1CCCN1[C@H]2CCN(C2)c3ccc(NC(=O)c4c(C)onc4C)c(C)c3,4.4,Dev-set
CHEMBL1083769,C[C@H]1Cc2c([nH]c3ccccc23)[C@@]4(N1)C(=O)Nc5ccc(Cl)cc45,4.52,Dev-set
CHEMBL1545634,C[N+](C)=C(C=C1)C=CC1=C(c2ccc(cc2)N(C)C)c3ccccc3,5.15,Dev-set
CHEMBL3422242,C[C@H]1SC(=N[C@]2(CO[C@H](C[C@@H]12)c3onc(C)c3)c4ccc(F)cc4F)N,5.68,Dev-set
CHEMBL3703277,C[C@H]1Oc2ccc(cc2[C@@]3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL1256761,C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCCC,4.45,Dev-set
CHEMBL478395,C[C@H]1CCCN(CCCOc2ccc(cc2)N3C(=Nc4ccccc4C3=O)C)C1,5.28,Dev-set
CHEMBL1083766,C[C@H]1CCc2c([nH]c3ccccc23)[C@@]4(N1)C(=O)Nc5ccc(Br)cc45,4.52,Dev-set
CHEMBL550393,C[C@H]1Sc2ccccc2O[C@@H]1c3ccc(OCCCN4CCCC4)cc3,7.6,Dev-set
CHEMBL2418811,C[C@H]1CCCN([C@H]1C)C(=O)c2nc(Nc3ccc(Cl)cc3F)sc2C,4.3,Dev-set
CHEMBL256060,C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO,4.96,Dev-set
CHEMBL33,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,3.04,Dev-set
CHEMBL3604333,C[C@H]1Cn2c(CN1C(=O)c3cccc(Cl)c3Cl)nnc2c4ccc(F)cc4,5,Dev-set
CHEMBL471047,C[C@H]1CN(CCN1CCc2cccc3N(C)C(=O)COc23)c4cccc5nc(C)ccc45,4.9,Dev-set
CHEMBL3084776,C[C@H]1CNC[C@H](C)N1c2oc3cccc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c3n2,5.19,Dev-set
CHEMBL477360,C[C@H]1CCCN1CCCOc2ccc(cc2)N3C(=Nc4ccccc4C3=O)C,5.22,Dev-set
CHEMBL270190,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c3cccc(O)c3,1.2,Dev-set
CHEMBL3604424,C[C@H]1Cn2c(CN1C(=O)c3cccc(Cl)c3Cl)nnc2c4ccccn4,5,Dev-set
CHEMBL236902,C[C@H]1CN(CCN1C(=O)OCc2ccccc2)c3ccc(cn3)C(=O)Nc4ccccc4N,4.5,Dev-set
CHEMBL1084349,C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@@]4(N1)C(=O)Nc5ccc(Cl)cc45,4.52,Dev-set
CHEMBL1082723,C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]4(N1)C(=O)Nc5ccc(Cl)cc45,4.52,Dev-set
CHEMBL1823180,C[C@H]1[C@@H](Oc2ccccc2S1(=O)=O)c3ccc(OCCCN4CCCC4)cc3,6.36,Dev-set
CHEMBL1082725,C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]4(N1)C(=O)Nc5ccc(Cl)cc45,4.52,Dev-set
CHEMBL3604423,C[C@H]1Cn2c(CN1C(=O)c3cccc(c3Cl)C(F)(F)F)nnc2c4cnccn4,5,Dev-set
CHEMBL480016,C[C@H]1CN(CCN1c2ncc(cc2F)C(F)(F)F)S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C,4.2,Dev-set
CHEMBL1086475,C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]4(N1)C(=O)Nc5ccc(Cl)cc45,4.52,Dev-set
CHEMBL3604421,C[C@H]1Cn2c(CN1C(=O)c3cccc(c3Cl)C(F)(F)F)nnc2c4ccc(F)cc4,5,Dev-set
CHEMBL3703276,C[C@H]1Oc2ccc(cc2[C@@]3(COC(=N3)N)C14COC4)c5cccnc5F,5,Dev-set
CHEMBL3356474,C[C@H]1N2C(=NNC1=O)COc3cc(c(NC4CNC4)cc23)C(F)(F)F,4.52,Dev-set
CHEMBL3608688,C[C@H]1N(CCn2c1nnc2c3nc(ns3)C(F)(F)F)C(=O)c4ccc(F)cc4,4.4,Dev-set
CHEMBL3608687,C[C@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccc(Cl)cc4,4.18,Dev-set
CHEMBL3355112,C[C@H]1N2C(=NNC1=O)COc3cc(c(NC4(C)CNC4)cc23)C(F)(F)F,4.52,Dev-set
CHEMBL2336326,C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)NCCO,4.49,Dev-set
CHEMBL3422007,C[C@H]1N(CCn2c1nnc2c3cccc(C)n3)C(=O)c4ccc(cc4)c5cccs5,5.14,Dev-set
CHEMBL3422017,C[C@H]1N(CCn2c1nnc2c3onc(C)n3)C(=O)c4ccc(cc4)c5cccs5,5.29,Dev-set
CHEMBL3422016,C[C@H]1N(CCn2c1nnc2c3nc(C)cs3)C(=O)c4ccc(cc4)c5cccs5,4.77,Dev-set
CHEMBL1642188,CCOC(=O)c1sc2nc(\C=C\c3ccc(c(OC)c3)n4cnc(C)c4)nc(N)c2c1C,6.01,Dev-set
CHEMBL1369819,CCOC(=O)C1OC1c2ccccc2,4.45,Dev-set
CHEMBL3323077,CCOC(=O)c1cncc(c1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.6,Dev-set
CHEMBL1499073,CCOC(=O)c1sc(NN=C(C(=O)OC)C(=O)OC)c(C(=O)OCC)c1C,6.7,Dev-set
CHEMBL3608740,C[C@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccccc4,4.3,Dev-set
CHEMBL3422018,C[C@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccc(cc4)c5cccs5,5.1,Dev-set
CHEMBL1335336,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C,5.4,Dev-set
CHEMBL3608680,C[C@H]1N(CCn2c1nnc2c3nc(C)ns3)C(=O)c4ccc(F)cc4,4,Dev-set
CHEMBL2030446,C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3,4.49,Dev-set
CHEMBL2324239,C[n+]1c(cccc1C#CCOc2ccc(Cl)cc2)C#CCOc3ccc(Cl)cc3,4.51,Dev-set
CHEMBL2325214,C[n+]1c(cccc1C#Cc2ccc(Cl)cc2)C#Cc3ccc(Cl)cc3,5.94,Dev-set
CHEMBL3590470,C[n+]1c(CCc2ccc(cc2)c3ccccc3)cccc1CCc4ccc(cc4)c5ccccc5,7.2,Dev-set
CHEMBL2325216,C[n+]1c(cccc1C#Cc2ccccc2Cl)C#Cc3ccccc3Cl,5.41,Dev-set
CHEMBL3422243,C[C@H]1SC(=N[C@]2(CO[C@H](C[C@@H]12)c3cnn(C)c3)c4ccc(F)cc4F)N,5.32,Dev-set
CHEMBL3422241,C[C@H]1SC(=N[C@]2(CO[C@H](C[C@@H]12)c3occ(C)n3)c4ccc(F)cc4F)N,5.32,Dev-set
CHEMBL2325215,C[n+]1c(cccc1C#Cc2cccc(Cl)c2)C#Cc3cccc(Cl)c3,5.4,Dev-set
CHEMBL1688,C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,3.88,Dev-set
CHEMBL3422009,C[C@H]1N(CCn2c1nnc2c3csc(n3)c4ccc(F)cc4F)C(=O)c5ccc(cc5)c6cccs6,5.85,Dev-set
CHEMBL3604331,C[C@H]1N(CCn2c1nnc2c3ccccn3)C(=O)c4cccc(Cl)c4Cl,5,Dev-set
CHEMBL2336324,C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccc6N=CNC(=O)c6c5,4.49,Dev-set
CHEMBL3422010,C[C@H]1N(CCn2c1nnc2c3csc(C)n3)C(=O)c4ccc(cc4)c5cccs5,4.62,Dev-set
CHEMBL2325212,C[n+]1c(cccc1C#Cc2ccc(cc2)c3ccccc3)C#Cc4ccc(cc4)c5ccccc5,6.97,Dev-set
CHEMBL3590458,C[N+]1(CCc2ccccc2)CCC(CC1)C(=O)c3ccc(Cl)cc3,7.3,Dev-set
CHEMBL3422008,C[C@H]1N(CCn2c1nnc2c3cncc(C)n3)C(=O)c4ccc(cc4)c5cccs5,5.33,Dev-set
CHEMBL2324251,C[n+]1c(CCc2ccccc2)cccc1CCc3ccccc3,6.33,Dev-set
CHEMBL2031877,C[C@H]1CCCN1C(=O)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,4.92,Dev-set
CHEMBL511815,C[C@@H]1CN(CCN1CCc2cccc3N(C)C(=O)COc23)c4cccc5nc(C)ccc45,5,Dev-set
CHEMBL3218816,C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4oc(nn4)C(F)(F)F,4.74,Dev-set
CHEMBL1590884,C=C[C@@H]([C@@H]12)CN(CC2)[C@H](C1)[C@H](O)c3ccnc(c34)ccc(c4)OC,5.45,Dev-set
CHEMBL513875,C[C@@H]1CN(CCN1CCc2cccc3N(C)C(=O)COc23)c4cc(F)cc5nc(C)ccc45,5.5,Dev-set
CHEMBL2170070,C[C@@H]1CN(CCOc2cc(C)n(n2)c3ccc4ccccc4c3)C[C@H](C)O1,5.13,Dev-set
CHEMBL470217,C[C@@H]1CN(CCN1CCCc2cccc3N(C)C(=O)COc23)c4cc(F)cc5nc(C)ccc45,5.5,Dev-set
CHEMBL2087086,C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4onc(n4)C(F)(F)F,5.23,Dev-set
CHEMBL494350,C[C@@H]1CN(CCO)CCN1c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,5.8,Dev-set
CHEMBL2333635,C\C=C\c1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,4.89,Dev-set
CHEMBL196431,C\C=C/1\N(C)C(C)CC1(c2ccccc2)c3ccccc3,4.3,Dev-set
CHEMBL2029168,C[S+](=N)([O-])c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3,4,Dev-set
CHEMBL557116,C\C=C\1/C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O,5.1,Dev-set
CHEMBL1572330,C=CCN1C(=S)Nc2cc(sc2C1=O)c3ccccc3,6,Dev-set
CHEMBL1567959,C=C[C@@H]([C@@H]12)CN(CC2)[C@@H](C1)[C@H](O)c3ccnc(c34)ccc(c4)OC,4.9,Dev-set
CHEMBL410683,C\C=C\1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4.45,Dev-set
CHEMBL1256179,C=CCc1c(cccc1)OCC(O)CNC(C)C,4.95,Dev-set
CHEMBL469376,C[C@@H]1CN(CCN1CCCc2cccc3N(C)C(=O)COc23)c4cccc5nc(C)ccc45,5.2,Dev-set
CHEMBL3355475,C[C@@H]1COCCN1c2nc(cc3c2ncn3C)c4cncc5[nH]ccc45,4.52,Dev-set
CHEMBL570274,C[C@@H]1CNCCN1C2=NN(CCOc3ccccc3C(F)(F)F)C(=O)C=C2,5.43,Dev-set
CHEMBL3358011,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(OS(=O)(=O)C)cc3F)cn2)C(=O)OC4(COC4)C(F)(F)F,4.52,Dev-set
CHEMBL2325697,C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,4.3,Dev-set
CHEMBL1117,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C,5,Dev-set
CHEMBL3355480,C[C@@H]1COCCN1c2nc(cc3c2ncn3C)c4nncc5[nH]ccc45,4.52,Dev-set
CHEMBL594717,C[C@@H]1CNCCN1c2ccc3CC[C@H](OCc4cc(F)ccc4C)c3n2,5.41,Dev-set
CHEMBL1778208,C[C@@H]1Nc2cc(ccc2C(=O)N)n3c(CCCNC1=O)c(C)c4C(=O)CC(C)(C)Cc34,4.48,Dev-set
CHEMBL3358001,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=O)(=O)C)cc3F)cn2)c4oc(nn4)C(F)(F)F,4.52,Dev-set
CHEMBL3358008,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=N)(=O)C)cc3F)cn2)c4onc(n4)C(F)(F)F,4.52,Dev-set
CHEMBL2086693,C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)(F)F,5.12,Dev-set
CHEMBL3358010,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=O)(=O)C)cc3F)cn2)C(=O)OC4(COC4)C(F)(F)F,4.52,Dev-set
CHEMBL2086687,C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F,4.92,Dev-set
CHEMBL3358006,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=O)(=O)C)cc3F)cn2)c4onc(n4)C(F)(F)F,4.52,Dev-set
CHEMBL3357998,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(CS(=O)(=O)C)cc3)cn2)c4oc(nn4)C(F)(F)F,4.52,Dev-set
CHEMBL3358002,C[C@@H]1CN(CCN1c2ncc(OCc3ccc(OS(=O)(=O)C)cc3F)cn2)c4oc(nn4)C(F)(F)F,4.77,Dev-set
CHEMBL2324248,C[n+]1c(COc2ccccc2)cccc1COc3ccccc3,6.12,Dev-set
CHEMBL538542,c12c3c4c(ccc3)CCN(CCC)[C@@H]4Cc2ccc(O)c1O,5.05,Dev-set
CHEMBL1613539,c12c3c4c(cc(c3)O)CCN(CCC)[C@@H]4Cc2ccc(O)c1O,5.15,Dev-set
CHEMBL1554098,C1=CCN(CC2)[C@H]3[C@]1(CC)[C@@H](OC(=O)C)[C@](O)(C(=O)OC)C4N(C)c(c5[C@]234)cc(OC)c(c5)[C@](C(=O)OC)(c(c6c78)[nH]c7cccc8)CC9CC(O)(CC)CN(C9)CC6,4.45,Dev-set
CHEMBL542493,c12c3c4c(ccc3)CCN(CC=C)[C@@H]4Cc2ccc(O)c1O,4.95,Dev-set
CHEMBL231396,c1c(F)c(F)cc(F)c1[C@@H]2[C@@H](N)CN(CC2)c(cc3)nn(c34)ccc(n4)=O,4,Dev-set
CHEMBL1456417,C12CCC([N+]2(C)C)CC(C1)OC(=O)c3c[nH]c(c34)cccc4,4.6,Dev-set
CHEMBL1256735,c12c3c4c(ccc3)CCN(C)[C@@H]4Cc2ccc(c1O)OC,5.85,Dev-set
CHEMBL1762479,c1c(F)c(Cl)cc(c1C#N)O[C@H](CCN)c2ccccc2,5,Dev-set
CHEMBL1080389,C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(cc4)c5ccccc5F,5,Dev-set
CHEMBL3593779,C[C@H]1CN(CC[C@H]1Nc2c(cnc3[nH]ccc23)C(=O)N)c4ccc(cn4)C#N,4.54,Dev-set
CHEMBL3699569,C[C@H]1CCCN1Cc2nc3cc(C)ccc3n2Cc4ccc(Cl)cc4,6,Dev-set
CHEMBL521523,C[C@H]1CN(Cc2cccc(c2)c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)CCN1,5,Dev-set
CHEMBL2373635,C123c4c5c(O)ccc4CC(N(CC3)CC6CC6)[C@]2(O)Cc7c8c([nH]c7[C@@H]1O5)cccc8,6.1,Dev-set
CHEMBL2373602,C123c4c5c(O)ccc4CC(N(CC3)CC6CC6)[C@]2(O)Cc7c8c(oc7[C@@H]1O5)cccc8,6.45,Dev-set
CHEMBL489095,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(CC3)Nc4cccc(F)c4)cc2)CCN1,4.8,Dev-set
CHEMBL2325217,C[n+]1c(cccc1C#CCOc2ccccc2)C#CCOc3ccccc3,4.85,Dev-set
CHEMBL554182,C12CCC(N2C)CC(C1)OC(=O)c3c[nH]c(c34)cccc4,5.25,Dev-set
CHEMBL2324242,C[n+]1c(CCCOc2ccccc2)cccc1CCCOc3ccccc3,6.68,Dev-set
CHEMBL2324246,C[n+]1c(CCCOc2ccccc2Cl)cccc1CCCOc3ccccc3Cl,7.13,Dev-set
CHEMBL1579130,C\C(=C\C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,4.4,Dev-set
CHEMBL1336298,C\C(=C(\C#N)/C(=O)N)\Nc1cccc(F)c1,6.1,Dev-set
CHEMBL221979,C\C(=C(/F)\C(=O)N(CC(=O)O)c1ccc(cc1)c2ccccc2S(=O)(=O)N)\c3cccc(c3)C(=N)N,5,Dev-set
CHEMBL286915,C\C(=C(/F)\C(=O)Nc1ccc(cc1)c2ccccc2S(=O)(=O)N)\c3cccc(c3)C(=N)N,6.3,Dev-set
CHEMBL2324244,C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc3ccc(Cl)cc3,7.85,Dev-set
CHEMBL2324245,C[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc3cccc(Cl)c3,7.22,Dev-set
CHEMBL986,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,4.85,Dev-set
CHEMBL7301,C\C(=C/C=C/C(=C/C(=O)Nc1ccc(O)cc1)/C)\C=C\C2=C(C)CCCC2(C)C,4.45,Dev-set
CHEMBL1257041,c12c3c4c(cc(c3)O)CCN(C)[C@@H]4Cc2ccc(O)c1O,4.45,Dev-set
CHEMBL3699570,C\C(=C/c1cccnc1)\c2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4,5,Dev-set
CHEMBL402063,C\C=C/1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4.75,Dev-set
CHEMBL547,C\C(=C\C(=O)O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,5.25,Dev-set
CHEMBL81379,C\C(=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,4.8,Dev-set
CHEMBL3104250,C\C(=N/NC(=O)c1cccc(c1)S(=O)(=O)N2CCOCC2)\c3cc(Cl)ccc3O,5,Dev-set
CHEMBL237500,CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5,4.52,Dev-set
CHEMBL1357760,c1cc(Cl)c(Cl)cc1CC(=O)N(C)[C@H]2[C@H](CCCC2)N3CCCC3,4.95,Dev-set
CHEMBL3582313,C1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6cccnc6,6.72,Dev-set
CHEMBL1256835,c1cc(Cl)c(Cl)cc1CC(=O)N2CCCCC2CN3CCCC3,4.6,Dev-set
CHEMBL1256834,c1cc(Cl)c(Cl)cc1CC(=O)N(C)[C@H]2[C@@H](CCCC2)N3CCCC3,4.65,Dev-set
CHEMBL1534566,c1ccccc1[C@@H](O)C(CN2CCOCC2)NC(=O)CCCCCCCCC,4.9,Dev-set
CHEMBL1355762,c1ccccc1\C=C\c2ccc(cc2)OC[N+](CC)(CC)CC,4.85,Dev-set
CHEMBL1256914,c1ccccc1\C=C\c2ccc(cc2)OCC(C)[N+](C)(C)C,4.65,Dev-set
CHEMBL1257005,c1ccccc1C(=O)C[C@H]2CCC[C@H](N2C)C[C@H](O)c3ccccc3,5.85,Dev-set
CHEMBL1256865,c1cc(Cl)c(Cl)cc1CC(=O)N2CCN(C(=O)OC)CC2CN3CCCC3,4.95,Dev-set
CHEMBL1513237,c1cc(Cl)c(Cl)cc1CC(=O)N(C)[C@@H]2[C@H](CCCC2)N3CCCC3,5.7,Dev-set
CHEMBL1204061,c1cc(F)cc(F)c1[C@H](CN(C2)C(C)(C)C)[C@@H]2C(=O)N(C[C@@H]3C)C[C@@H](C)[C@]3(O)c4ccc(F)cc4,8.1,Dev-set
CHEMBL1204059,c1cc(F)cc(F)c1[C@H](CN(C2)C(C)(C)C)[C@@H]2C(=O)N(C[C@@H]3C)C[C@@H](C)[C@]3(O)c4ccccc4,8,Dev-set
CHEMBL2069505,C1CC(CCS1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.92,Dev-set
CHEMBL1256750,c1cc(Cl)c(Cl)cc1CC(=O)N(C)C(CN2CCCC2)c3cc(ccc3)OCC(=O)O,4.45,Dev-set
CHEMBL1256770,c1cc(Cl)c(Cl)cc1CC(=O)N(C)[C@H](CC2)[C@@H](C[C@@]23CCCO3)N4CCCC4,4.95,Dev-set
CHEMBL2069502,C1CC(CCO1)[C@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.42,Dev-set
CHEMBL543557,c1ccccc1C(c2ccccc2)=CCCN(C3)CCCC3C(=O)O,4.95,Dev-set
CHEMBL543741,C1CCCC12CC(=O)N(C(=O)C2)CCN3CCN(CC3)c4c(OC)cccc4,5.95,Dev-set
CHEMBL1598018,C1CCCC2[C@H](N(CC3)CC=C)Cc(c4[C@@]123)ccc(c4)O,5.65,Dev-set
CHEMBL541543,C1CCCCC1/N=C(N2CCOCC2)\NC34CC5CC(C3)CC(C4)C5,4.95,Dev-set
CHEMBL3325957,c1ccccc1[C@@](CC2)(N(C)C)CC[C@]23c4c(CCO3)c5c([nH]4)ccc(F)c5,4,Dev-set
CHEMBL1256696,c1ccccc1C2(CCCC2)C(=O)OCCOCCN(CC)CC,4.9,Dev-set
CHEMBL1449159,c1ccccc1C2(CCCCC2)C(=O)OCCN3CCOCC3,5.3,Dev-set
CHEMBL1256654,c1ccccc1CCC(=O)c2c(cccc2)OC[C@@H](O)CNCCC,6.45,Dev-set
CHEMBL1256849,c1ccccc1CCN(CC2)CCC23CNC(=O)O3,6.2,Dev-set
CHEMBL1707,c1ccccc1C(C(=O)N(C)C)(c2ccccc2)CCN(CC3)CCC3(O)c4ccc(Cl)cc4,6.4,Dev-set
CHEMBL491679,c1ccccc1[C@@H](NC(=O)C(C2)CC2(F)F)CC(C)N(CC3)CCC3n4c(C)nnc4C(C)C,5.64,Dev-set
CHEMBL545050,c1ccccc1C(c2ccccc2)=NOCCN(C3)CCC=C3C(=O)O,4.45,Dev-set
CHEMBL1256924,C1CCCCC1C(=O)N(c2ccccn2)CCN3CCN(CC3)c4c(OC)cccc4,4.5,Dev-set
CHEMBL1357894,c1cccc(c1c23)[IH]c2cccc3,4.45,Dev-set
CHEMBL1324022,c1cccc(c1CC)OC[C@@H](O)CN[C@H](C2)CCc(c23)cccc3,5.6,Dev-set
CHEMBL186482,c1cccc(F)c1CC(N)CC(=O)N2CSC[C@H]2C(=O)NCc(cc3)ccc3CC(=O)OC,5.01,Dev-set
CHEMBL1593765,c1cccc(OC)c1N(CC2)CCN2CC(O)COc3cccc(c34)cccc4,6.1,Dev-set
CHEMBL1256709,c1cc(F)ccc1C(=O)C2CCN(CC2)CCn(c3=O)c(=O)[nH]c(c34)cccc4,6.25,Dev-set
CHEMBL1671894,C1CC2CC(CC1N2c3ccccc3)c4c([nH]c5ccccc45)c6ccccc6,7.75,Dev-set
CHEMBL1315166,c1cc(Br)ccc1\C=C\CNCCNS(=O)(=O)c2cccc(c23)cncc3,5.55,Dev-set
CHEMBL1830707,C1Cc2n[nH]cc2c3nc(Nc4ccccn4)sc3C1,4.55,Dev-set
CHEMBL501295,C1CC2CC(CC1N2)c3c([nH]c4ccccc34)c5ccccc5,7.7,Dev-set
CHEMBL1491899,C1c2cccc3ccc4cccc1c4c23,4.6,Dev-set
CHEMBL2069509,C1CC(CCN1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,5.29,Dev-set
CHEMBL1200450,c1cc(C)ccc1/C(c2ccccn2)=C\CN3CCCC3,5.2,Dev-set
CHEMBL1644470,C1C[C@H]2C[C@@H](C[C@@H]1N2)Oc3cccc(n3)c4ccccc4,8.9,Dev-set
CHEMBL1830711,C1Cc2n[nH]cc2c3nc(Nc4ncccn4)sc3C1,4.52,Dev-set
CHEMBL1204056,C1CC1[C@@]2(O)[C@H](C)CN(C[C@@H]2C)C(=O)[C@@H]3[C@@H](c4c(F)cc(F)cc4)CN(C3)c5cccnn5,8,Dev-set
CHEMBL3590469,c1ccc(cc1)c2ccc(cc2)C#Cc3cccc(n3)C#Cc4ccc(cc4)c5ccccc5,4,Dev-set
CHEMBL14092,c1ccc(cc1)c2ccccc2,4.35,Dev-set
CHEMBL1253351,c1cc(S([O-])(=O)=O)cc(S([O-])(=O)=O)c1NC(=O)c2cc(C(=O)Nc3c(S([O-])(=O)=O)cc(S([O-])(=O)=O)cc3)cc(c2)NC(=O)Nc(c4)cc(C(=O)Nc5c(S([O-])(=O)=O)cc(S([O-])(=O)=O)cc5)cc4C(=O)Nc6c(S([O-])(=O)=O)cc(S([O-])(=O)=O)cc6,4.45,Dev-set
CHEMBL279564,c1cc2ccc3cccc4ccc(c1)c2c34,4.85,Dev-set
CHEMBL492447,C1CC2(CCN1)Oc3ccccc3C(=C2)c4ccccc4,6.17,Dev-set
CHEMBL1200418,c1cc(O)ccc1CCC(C)NCCc2cc(O)c(O)cc2,5.45,Dev-set
CHEMBL2069503,C1CC(CCO1)[C@@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.14,Dev-set
CHEMBL542700,c1c(O)c(O)cc(c12)CCNCC2c3ccccc3,5.05,Dev-set
CHEMBL3590501,c1cc(Cl)ccc1-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c5ccc(Cl)cc5,7.1,Dev-set
CHEMBL3392292,C1C[C@@H](CN)CC[C@]1(OO2)OC23C4CC5CC3CC(C4)C5,5.74,Dev-set
CHEMBL1256885,c1c(O)c(O)cc(c12)CCN(CC=C)CC2c3ccccc3,4.8,Dev-set
CHEMBL540034,c1cc(Cl)ccc1C(c2ccccc2)OC(C3)CC(N4C)CCC34,6.3,Dev-set
CHEMBL1256663,c1cc(F)ccc1C(=O)C2CCN(CC2)CCN(C(=O)C3(C)C)c(c34)cccc4,6.05,Dev-set
CHEMBL2069504,C1CC(CO1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,7.6,Dev-set
CHEMBL1408519,c1cc(Cl)ccc1C(C)(c2ccccc2)OCCC3CCCN3C,6.5,Dev-set
CHEMBL3217125,C1C[C@H](N)CC[C@@H]1N(C(=O)c2cn(C)cn2)Cc3cc(Cl)ccc3,4.18,Dev-set
CHEMBL552586,c1c(O)c(Cl)cc(c12)CCN(C)CC2c3ccccc3,5,Dev-set
CHEMBL2324261,c1cc(C)ccc1Cc2cc([n+](C)cc2)COc(cc3)ccc3C,6.46,Dev-set
CHEMBL295559,C1CC(CCN1)c2c([nH]c3ccccc23)c4ccccc4,5.2,Dev-set
CHEMBL2028085,c1c(F)ccc(c12)[nH]c(OC)c2C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C,4.45,Dev-set
CHEMBL1590378,c1c(O)ccc(c1[C@@]23C)N(C)C2N(C)CC3,4.45,Dev-set
CHEMBL1256698,c1c(O)c(O)cc(c12)CCN(C)CC2c3ccccc3,4.45,Dev-set
CHEMBL231196,c1c(F)c(F)cc(F)c1[C@@H]2[C@@H](N)CN(CC2)c(n3)cnc(c34)nccn4,5,Dev-set
CHEMBL536950,c1ccccc1-n2sc(=N/C)\nc2-c3ccccc3,4.95,Dev-set
CHEMBL538798,c1cccc(c12)ccc(c2)C(=O)CCN(C(C)C)Cc3ccccc3,5.5,Dev-set
CHEMBL1222317,c1cccc(c12)cccc2C(=O)c3c(C)n4[C@@H](COc(c4c35)ccc5)CN6CCOCC6,5.2,Dev-set
CHEMBL1256192,c1cccc(c12)cccc2N3CCNCC3,4.45,Dev-set
CHEMBL542541,c1cccc(c12)cnnc2NN,4.75,Dev-set
CHEMBL2206288,C([C@@H]1C[C@@H](C1)c2ccc(CN3CCCC3)cc2)N4CCOCC4,3.52,Dev-set
CHEMBL393702,C(=C/c1ccccc1)/c2ccccc2,4.65,Dev-set
CHEMBL1092573,C[C@@H]1CN(C[C@H](C)[C@@]1(O)c2ccccc2)C(=O)[C@H]3CN(C[C@@H]3c4ccc(F)cc4F)C5CCOCC5,8.3,Dev-set
CHEMBL43064,C(\C=C\c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4,6,Dev-set
CHEMBL1529009,c1cccc(c12)sc(n2)NCCCOc(ccc3)cc3CN4CCCCC4,5.4,Dev-set
CHEMBL1350946,c1cccc(c12)n(CC)c(O)c2N=NC(=N3)SCC3=O,5.3,Dev-set
CHEMBL3590494,c1cccc(c1C)-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c(c5C)cccc5,6.2,Dev-set
CHEMBL1255586,c1cccc(c12)sc(c2)C3(CCCCC3)N4CCCCC4,5.55,Dev-set
CHEMBL1501290,c1cccc(c1[N+]([O-])=O)OCCNCc2ccccc2,5.3,Dev-set
CHEMBL1315457,c1cccc(c12)[n+](c(C)cc2N)CCCCCCCCCCCCCC[n+](c(C)cc3N)c(c34)cccc4,5.15,Dev-set
CHEMBL1256727,c1cccc(c12)[nH]cc2C(=O)OCCN3CCCCC3,4.7,Dev-set
CHEMBL1256701,c1cccc(c12)C(=O)N(C2=O)CCCCN3CCN(CC3)c4c(OC)cccc4,5.65,Dev-set
CHEMBL2046890,C(CN(c1ccccc1)c2ccccc2)NCCc3ccccc3,7.21,Dev-set
CHEMBL48029,C(Cc1ccc(OCc2ccccc2)cc1)Nc3ccncc3,6.89,Dev-set
CHEMBL2146869,C(Cc1ccc2nonc2c1)N3CCN(CCc4ccc5nonc5c4)CC3,7.17,Dev-set
CHEMBL2324250,C(Cc1cccc(CCc2ccccc2)n1)c3ccccc3,5.79,Dev-set
CHEMBL2113667,C(Cc1ccccc1)N2[C@@H]3CC[C@H]2CC(C3)c4c([nH]c5ccccc45)c6ccccc6,7.7,Dev-set
CHEMBL40584,C(Cc1ccccc1)N2CCC(CC2)c3c([nH]c4ccccc34)c5ccccc5,7.1,Dev-set
CHEMBL44310,C(Cc1ccccc1)N2CCCC(C2)c3c([nH]c4ccccc34)c5ccccc5,6.3,Dev-set
CHEMBL1172205,C(CCCN1CCN(CC1)c2ccccc2)CCN3CCN(CC3)c4ccccc4,5.1,Dev-set
CHEMBL1171646,C(CCCN1CCN(CC1)c2ccccn2)CCN3CCN(CC3)c4ccccc4,4.9,Dev-set
CHEMBL1258425,C(CCN1CCN(CC1)c2cccc3ccccc23)COc4ccc5CNCc5c4,5.8,Dev-set
CHEMBL2035052,C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5ccnc(OCC\C=C\COCc2c3)c5,5.62,Dev-set
CHEMBL1935440,C(Cn1c(nc2ccccc12)C3CCCN(Cc4occn4)C3)Oc5ccccc5,5.5,Dev-set
CHEMBL1173017,C(CCCN1CCN(CC1)c2ccnc3ccccc23)CCN4CCN(CC4)c5ccccc5,5.4,Dev-set
CHEMBL2035183,C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5ccc(COC\C=C\COCc2c3)s5,5.14,Dev-set
CHEMBL1171644,C(CCCN1CCN(CC1)c2ccccn2)CCN3CCN(CC3)c4ccccn4,5,Dev-set
CHEMBL2035185,C(CN1CCCC1)Oc2ccc3Nc4nccc(n4)c5oc(COC\C=C\COCc2c3)cc5,5,Dev-set
CHEMBL1935438,C(Cn1c(nc2ccccc12)C3CCCNC3)Oc4ccccc4,5.5,Dev-set
CHEMBL544713,c1cccc(c12)SCC(O2)CNCCOc3c(OC)cccc3OC,5.85,Dev-set
CHEMBL1256695,c1ccccc1C(CCNC)Oc2c(OC)cccc2,5.2,Dev-set
CHEMBL1607275,c1ccccc1C(CO)C(=O)OC(C2)CC(N3C)CCC23,4.85,Dev-set
CHEMBL1092,c1ccccc1C(O)(C2CCCCC2)CCN3CCCCC3,4.7,Dev-set
CHEMBL1319362,c1ccccc1C(O)C(=O)O[C@@H](C2)C[C@@H](N3C)CC[C@H]23,4.45,Dev-set
CHEMBL2335291,c1ccc(nc1)C#Cc2ccc3ccccc3n2,4.69,Dev-set
CHEMBL540359,c1ccc(O)cc1C[N+]2(C)C[C@H](CCC2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc(cc4)ccc4C(=O)OC(C)C,5.6,Dev-set
CHEMBL3590496,c1ccc(OC)cc1-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c5cc(OC)ccc5,6.8,Dev-set
CHEMBL1256911,C1CCC[C@H](N)[C@@H]1Nc(nc(c23)n(cn3)CC)nc2Nc4cc(Cl)ccc4,4.75,Dev-set
CHEMBL1487371,c1ccccc1N(Cc2ncc[nH]2)Cc3ccccc3,4.95,Dev-set
CHEMBL1200517,c1ccccc1C[C@@H](C(=O)N([C@@H]2[C@@]34O)CCC2)N3C(=O)[C@](O4)(C)NC(=O)[C@H](C5)CN(C)[C@H](C6)[C@H]5c7cccc8[nH]cc6c78,4.95,Dev-set
CHEMBL1200787,c1ccccc1OCC(C)N(CCCl)Cc2ccccc2,4.75,Dev-set
CHEMBL1200326,c1ccccc1CN(C)CCOC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c3cc([N+]([O-])=O)ccc3,5,Dev-set
CHEMBL1482463,c1ccccc1C(c2ccccc2)C(N(CC3)CC4)C(C34)NCc5c(I)cccc5,6,Dev-set
CHEMBL534084,c1ccccc1C(c2ccccc2)C(O)CN3CCN(CC3)c4cc(Cl)ccc4,5.8,Dev-set
CHEMBL1200383,c1ccccc1C(c2ccccc2)O[C@@H](C3)C[C@@H](N4C)CC[C@H]34,6,Dev-set
CHEMBL1330764,c1ccccc1C(c2ccccc2)OCCN(CC3)CCN3CCCc4ccccc4,6.3,Dev-set
CHEMBL355014,c1ccc2c(c1)c3cccc4cccc2c34,4.9,Dev-set
CHEMBL2022867,c1ccc(cc1)n2cc(cn2)c3ccnc4ccccc34,5.6,Dev-set
CHEMBL1448331,c1ccc(cc1)P(c2ccccc2)c3ccccc3,4.85,Dev-set
CHEMBL3590497,c1ccc(Cl)cc1-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c5cc(Cl)ccc5,6.9,Dev-set
CHEMBL1256029,c1ccc(Cl)cc1N2CCNCC2,4.45,Dev-set
CHEMBL282042,c1cccc(c12)nc(cc2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN([C@@H](C4)C(=O)NC(C)(C)C)C[C@H]([C@H]45)CCCC5,4.45,Dev-set
CHEMBL23455,c1cccc(c12)nc3c(c2N)C(O)CCC3,4.45,Dev-set
CHEMBL1677,c1cccc(c12)nc3c(c2N)CCCC3,4.45,Dev-set
CHEMBL556001,c1cccc(c12)OCC(O2)CNCCOc3c(OC)cccc3OC,4.95,Dev-set
CHEMBL2373637,C1CCC1CN(CC2)C([C@]3(O)CC[C@@H]([C@@H]4O5)O)Cc6ccc(O)c5c6C234,5.3,Dev-set
CHEMBL1407012,c1ccc(I)c(c12)cccc2S(=O)(=O)N3CCCNCC3,4.95,Dev-set
CHEMBL46730,c1ccc2c(c1)ccc3ccccc23,4.55,Dev-set
CHEMBL1333622,C1CCC[C@H]2C(N(C)CC3)Cc(c4C123)ccc(c4)O,5.6,Dev-set
CHEMBL3582314,C1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccncc6,7.05,Dev-set
CHEMBL3582315,C1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6cnccn6,6.47,Dev-set
CHEMBL3582309,C1CCC(CC1)C2O[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.4,Dev-set
CHEMBL162598,C1CCC(CC1)N=C=NC2CCCCC2,4.15,Dev-set
CHEMBL3582312,C1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccn6,6.7,Dev-set
CHEMBL2324520,CC(=C1CCN(CC1)c2ccc(cc2F)N3C[C@H](Cn4cc(F)nn4)OC3=O)C#N,4.7,Dev-set
CHEMBL2207746,CC(=O)N1CC2CC1CN2CCc3ccc(Oc4nc5ncccc5s4)cc3,5,Dev-set
CHEMBL2151438,C1CN2CCC1[C@@]3(C2)Cc4cc(cnc4O3)c5cocc5,5.8,Dev-set
CHEMBL2069929,C1CN2CCC1C(C2)c3oc(nn3)c4oc(cc4)c5cccnc5,4.69,Dev-set
CHEMBL2207750,CC(=O)N1CC2CC1CN2Cc3ccc(Oc4nc5ncccc5s4)cc3,5,Dev-set
CHEMBL2207739,CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1,5,Dev-set
CHEMBL2207740,CC(=O)N1CC2CC1CN2CCOc3ccc(Oc4nc5ncccc5s4)cc3,5,Dev-set
CHEMBL1837040,CC(=O)N1Cc2cc(Cl)ccc2n3c(C1)nnc3C4CCN(CC4)c5ccccn5,4.45,Dev-set
CHEMBL1671884,C1CN(CCC1C2C(=Nc3ccccc23)c4ccccc4)c5ccccc5,7.1,Dev-set
CHEMBL87045,C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4,4.65,Dev-set
CHEMBL1209126,C1NC[C@H](C2)C[C@@H]([C@@H]12)Oc(cccc3)c3-c4c(F)ccnc4,5.7,Dev-set
CHEMBL1170608,C1CNCCC1n(c2)ncc2-c(c3)cnc(N)c3-c(n4)oc(c45)cccc5,6.12,Dev-set
CHEMBL2069928,C1CN2CCC1C(C2)c3onc(n3)c4oc(cc4)c5cccnc5,5.19,Dev-set
CHEMBL42557,C1CNCC(C1)c2c([nH]c3ccccc23)c4ccccc4,5.31,Dev-set
CHEMBL1256797,C1CN(C)CCC1c2c[nH]c(c23)ccc(c3)O,5.7,Dev-set
CHEMBL1200902,C1CN(C)CCN1CC/C=C\2c(cccc3)c3Sc(c24)ccc(c4)S(=O)(=O)N(C)C,5.6,Dev-set
CHEMBL1092901,CC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(F)cc3)c2c4ccncc4,6.1,Dev-set
CHEMBL1094562,CC(=O)N1C[C@H](C[C@@H]1C(=O)N2CCCN(CC2)C3CCC3)Oc4ccc(F)cc4,5,Dev-set
CHEMBL250125,CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(=O)C)c5ccccc5)CC1,5,Dev-set
CHEMBL249854,CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc4nc(C)c(s4)C(=O)C,5.22,Dev-set
CHEMBL2391807,CC(=O)N[C@H]1CCN(C1)C(=O)c2ccc(O)cc2OC[C@@H](O)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,5,Dev-set
CHEMBL250126,CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(Cl)cc4N3N=C2C(=O)C)c5ccccc5)CC1,5.25,Dev-set
CHEMBL2346976,CC(=O)N1CCN(CCOc2ccc(cc2)C3CCN(CC3)C4=Nn5c(CC4)nnc5C(F)(F)F)CC1,4,Dev-set
CHEMBL239414,CC(=O)N1CCN(CCC[C@]2(CC(=NN2C(=O)C)c3cc(F)ccc3F)c4ccccc4)CC1,4.52,Dev-set
CHEMBL386717,CC(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N4CCN(CCc5ccc(F)cc5)CC4=O)CC1,4.6,Dev-set
CHEMBL472443,CC(=O)N1CC2(CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5,Dev-set
CHEMBL1934130,CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c5ccccc5n4C(=O)N)CC2)c6ccccc16,5.7,Dev-set
CHEMBL2207749,CC(=O)N1CC2CN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1,5,Dev-set
CHEMBL2207745,CC(=O)N1CC2CN(CCc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1,5,Dev-set
CHEMBL1095990,CC(=O)N[C@@H]1CC(C)(C)Oc2nc(c(cc12)c3ccc(Cl)cc3)c4ccc(Cl)cc4Cl,6.27,Dev-set
CHEMBL1096827,CC(=O)N1C[C@H](C[C@@H]1C(=O)N2CCCN(CC2)C3CCC3)Oc4cccc(F)c4,5,Dev-set
CHEMBL1098847,CC(=O)N[C@H]1CC(C)(C)Oc2nc(c(cc12)c3ccc(Cl)cc3)c4ccc(Cl)cc4Cl,5.58,Dev-set
CHEMBL1649929,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](C2)n3c(C)nc4CN(CCc34)c5cnccn5)c6cccc(F)c6,6,Dev-set
CHEMBL1256191,c1csc(c12)CNCC2c3cc(O)c(O)cc3,4.95,Dev-set
CHEMBL555670,c1ccnc(c12)[nH]cc2CN3CCN(CC3)c4ccc(Cl)cc4,6.4,Dev-set
CHEMBL1496166,c1ccnc(c12)[nH]cc2CN3CCN(CC3)c4ccc(I)cc4,5.95,Dev-set
CHEMBL2177915,CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(N)c4c(F)cccc34)c5ccnc(c5)C(F)F,5.54,Dev-set
CHEMBL2425893,CC#CCN1C(=O)N(Cc2ccc3ccc(Cl)cc3n2)C(=O)C=C1N4CCC[C@@H](N)C4,4,Dev-set
CHEMBL1633,C1CN(C)CCC1=C2c(cccc3)c3CC(=O)c(c24)scc4,4.65,Dev-set
CHEMBL1256869,C1CN(C)CCC12c3c(OC2)cc4c(c3)N(CC4)C(=O)c5ccc(cc5)-c(c6C)ccc(c6)-c(no7)nc7C,5.1,Dev-set
CHEMBL575234,C1CCN(CC1)C2CCN(CC2)c3nc4cnc(cc4s3)c5cncnc5,5.19,Dev-set
CHEMBL575476,C1CCN(CC1)C2CCN(CC2)c3nc4ncc(cc4s3)c5cncnc5,4.63,Dev-set
CHEMBL3703268,CC#Cc1cncc(c1)c2ccc3OCC4(COC4)C5(CSC(=N5)N)c3c2,5.22,Dev-set
CHEMBL2180037,CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CC4,4.84,Dev-set
CHEMBL86676,CC(\C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(=O)N,6.7,Dev-set
CHEMBL1951604,CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c3N(C)C(=O)N(Cc4nccc5ccccc45)C(=O)c13,4.55,Dev-set
CHEMBL1951605,CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c3N(C)C(=O)N(Cc4nc(C)c5ccccc5n4)C(=O)c13,4.66,Dev-set
CHEMBL1951606,CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c3N(C)C(=O)N(Cc4nc(C)c5ccccc5n4)C(=O)c13,4.52,Dev-set
CHEMBL3703254,CC#Cc1cncc(c1)c2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5.32,Dev-set
CHEMBL3703255,CC#Cc1cncc(c1)c2ccc3OCC4(COC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL1366616,c1ccnc(c12)cccc2S(=O)(=O)N3CCNCC3,4.55,Dev-set
CHEMBL1762800,C1COCCC1Cn(c(c23)c(CC)ccc3)cc2-c(n4)scc4CN(CC)CC,5.9,Dev-set
CHEMBL1762799,C1COCCC1Cn(c(c23)c(CC)ccc3)cc2-c(n4)scc4CN5CCCC5,6,Dev-set
CHEMBL2152525,C1CCN(C1)[C@@H]([C@H](N2CCCC2)c3ccccc3)c4ccccc4,4.5,Dev-set
CHEMBL2152524,C1CCN(C1)[C@H]([C@@H](N2CCCC2)c3ccccc3)c4ccccc4,4.5,Dev-set
CHEMBL1209124,C1NC[C@H](C2)C[C@@H]([C@@H]12)Oc(cccc3)c3-c4cc(O)cnc4,5.8,Dev-set
CHEMBL1209070,C1NC[C@H](C2)C[C@@H]([C@@H]12)Oc(cccc3)c3-c4cccnc4,5.7,Dev-set
CHEMBL2311028,C1CNCCCNCCNCCCN1Cc2ccc(cc2)CN3CCCNCCNCCCNCC3,4,Dev-set
CHEMBL49247,C1COc2c(O1)cccc2N3CCN(CC3)C4Cc5ccccc5C4,4.8,Dev-set
CHEMBL3401424,C1CCCN1C23CC(c4ccccc4)C(CNC3)C(C2)c5ccccc5,5.58,Dev-set
CHEMBL1762803,C1CCCN1Cc2csc(n2)-c3cn(c(c34)c(Cl)ccc4)CC5CCOCC5,6.1,Dev-set
CHEMBL544428,C1CN(C)CC2N1c(cccc3)c3Cc(c24)cccc4,4.45,Dev-set
CHEMBL2152522,C1CCN(CC1)[C@H]([C@@H](N2CCCCC2)c3ccccc3)c4ccccc4,4.5,Dev-set
CHEMBL1256689,c1ccn(c12)c3c(cc(C(F)(F)F)cc3)nc2N(CC4)CCN4C,5.4,Dev-set
CHEMBL2152523,C1CCN(CC1)[C@@H]([C@H](N2CCCCC2)c3ccccc3)c4ccccc4,4.6,Dev-set
CHEMBL1256647,C1CCCCN1CCC[Si](O)(c(cc2)ccc2F)C3CCCCC3,4.85,Dev-set
CHEMBL1200798,c1cccn(c12)c(=O)n(n2)CCCN3CCN(CC3)c4cc(Cl)ccc4,5.2,Dev-set
CHEMBL2346974,CC(=O)N1CCN(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,4.95,Dev-set
CHEMBL250689,CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@@H](Cc4ccc(F)cc4)C3)c1,6.4,Dev-set
CHEMBL1082607,c1cc(O)c(CO)cc1C(O)CNCCCCCCOCCCCc2ccccc2,5.45,Dev-set
CHEMBL301992,CC(=O)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5,Dev-set
CHEMBL514564,CC(=O)c1cccc(c1)c2cccc(c2)N3C=C(C(=O)Nc4nccc(Cl)c4Cl)C(=O)c5cccnc35,6.13,Dev-set
CHEMBL1609459,c1cc(N)ccc1C(c2ccc(N)cc2)=C3C=CC(=N)C=C3,4.35,Dev-set
CHEMBL3590500,c1cc(O)ccc1-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c5ccc(O)cc5,6.8,Dev-set
CHEMBL1116,c1cc(O)cc(c12)sc(-c3ccc(O)cc3)c2C(=O)c4ccc(cc4)OCCN5CCCCC5,4.9,Dev-set
CHEMBL1370663,c1cc(N)ccc1C(=NN=C(C)C2)c(c3)c2cc(c34)OCO4,4.45,Dev-set
CHEMBL1241736,CC(=O)c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.2,Dev-set
CHEMBL2021990,CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL1649913,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](C2)n3c(C)nc4ccccc34)c5ccccc5,5.82,Dev-set
CHEMBL1649933,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](C2)n3c(C)nc4CN(CCc34)C(=O)C(C)(C)C)c5cccc(F)c5,5.3,Dev-set
CHEMBL2021982,CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1,4,Dev-set
CHEMBL2170213,CC(=O)C1CCN(CCOc2ccn(n2)c3ccc(Cl)c(Cl)c3)CC1,5.35,Dev-set
CHEMBL1824040,CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.31,Dev-set
CHEMBL384487,CC(=O)c1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1,7.69,Dev-set
CHEMBL1204337,c1cc(O)ccc1C(O)C(C)NC(C)CCc2ccccc2,5.7,Dev-set
CHEMBL1256687,c1cc(F)ccc1C(c2ccc(F)cc2)OCCCc3c[nH]cn3,5.85,Dev-set
CHEMBL2447962,c1ccc(C)c(c1C)NC(=O)[C@H]2CCCCN2CCCC,4.1,Dev-set
CHEMBL1257012,c1cc(F)ccc1CN(C2=NCCN2)c3c(Cl)cccc3Cl,5,Dev-set
CHEMBL3216928,c1cc(F)ccc1C(c2ccc(F)cc2)O[C@@H](C3)C[C@H](CC[C@H]34)N4CCCC,7.05,Dev-set
CHEMBL1951778,c1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]2CCN(C2)[C@@H](CC3)CC[C@]3(O)c4ccc(nc4)OC,7.52,Dev-set
CHEMBL2069500,C1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,7.11,Dev-set
CHEMBL1200396,c1ccc(C)c(c1C)NC(=O)C2CCCCN2CCCC,4.49,Dev-set
CHEMBL1830698,C1Cc2sc(Nc3ccccn3)nc2c4c[nH]nc14,4.77,Dev-set
CHEMBL1524085,c1cc(N)cc(N)c1N=Nc2ccccc2,4.3,Dev-set
CHEMBL1355634,c1cc(F)ccc1C(=O)N(c2ccccn2)CCN3CCN(CC3)c4c(OC)cccc4,4.95,Dev-set
CHEMBL1256726,c1cc(O)ccc1[C@H](O)[C@@H](C)CN(CC2)CCC2Cc3ccccc3,6.2,Dev-set
CHEMBL1376064,c1cc(O)ccc1[C@H](O)[C@@H](C)NCCc2ccc(O)cc2,5.1,Dev-set
CHEMBL1256875,c1cc(F)ccc1C(=O)CCCN(CC2)CCC23C(=O)NCN3c4ccccc4,6,Dev-set
CHEMBL543876,c1cc(F)ccc1C(c2ccc(F)cc2)OCCN(CC3)CCN3CCCc4ccccc4,6.65,Dev-set
CHEMBL238870,c1cc(F)ccc1C(=O)N(CC2=O)CCN2c3ccc(cc3)OCCCN4CCCCCC4,4.9,Dev-set
CHEMBL1257039,c1cc(F)ccc1C(=O)CCCN(CC2)CCC2(O)c(cc3C(F)(F)F)ccc3,7.2,Dev-set
CHEMBL1649928,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](C2)n3c(C)nc4CN(CCc34)c5ccncn5)c6cccc(F)c6,8,Dev-set
CHEMBL549759,CC(=O)n1ccc2cc(ccc12)N3CCN(CCN4Cc5ccccc5C4)C3=O,5,Dev-set
CHEMBL250127,CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c4ccccc4,6.03,Dev-set
CHEMBL295698,CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,5.72,Dev-set
CHEMBL471414,CC(=O)N1CCC2(CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5,Dev-set
CHEMBL250533,CC(=O)C1=NN2[C@@H](COc3ccc(Cl)cc23)C1(CCCN4CCOCC4)c5ccccc5,5.48,Dev-set
CHEMBL250743,CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCO)c4ccccc4,4.74,Dev-set
CHEMBL438876,CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN4CCNC(=O)CC4)c5ccccc5,4.77,Dev-set
CHEMBL399378,CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN4CCOCC4)c5ccccc5,5.2,Dev-set
CHEMBL1766529,CC(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,6.34,Dev-set
CHEMBL471399,CC(=O)N1CCC2(CCCN(C2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5,Dev-set
CHEMBL2420287,CC(=O)N1CCN(CCOc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,4.48,Dev-set
CHEMBL2346975,CC(=O)N1CCN(CCOc2ccc(cc2)C3(O)CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,4,Dev-set
CHEMBL2069510,CC(=O)N1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,5.01,Dev-set
CHEMBL471400,CC(=O)N1CCCC12CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5,4.78,Dev-set
CHEMBL472442,CC(=O)N1CCC2(CCN(C2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5,Dev-set
CHEMBL256712,CC(=O)N1CCC(CC1)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(c2)C4=CCCCC4,5.49,Dev-set
CHEMBL1365535,CC(=O)c1c(N)nc(nc1S)c2ccccc2,5,Dev-set
CHEMBL3408394,CC(=O)C1=NN(\C(=C/2\S\C(=N/c3nc(cc(c4ccccc4)c3C#N)c5ccccc5)\N(C2=O)c6ccccc6)\S1)c7ccccc7,5.24,Dev-set
CHEMBL3590450,CC(=O)N(CCOc1ccc(cc1)[N+](=O)[O-])CCc2ccc(cc2)[N+](=O)[O-],6.6,Dev-set
CHEMBL3408386,CC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccc(Cl)cc5,4.94,Dev-set
CHEMBL103,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4.3,Dev-set
CHEMBL567944,CC(=O)N(Cc1ccc2ccccc2c1)C3CCNCC3,4.7,Dev-set
CHEMBL1649911,CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](C2)n3c(C)nc4CN(CCc34)C(=O)C)c5cccc(F)c5,5.3,Dev-set
CHEMBL22870,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F,4.9,Dev-set
CHEMBL577497,CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]3CCNC3,5.1,Dev-set
CHEMBL3408383,CC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccccc5,4.49,Dev-set
CHEMBL152069,CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)C,5.4,Dev-set
CHEMBL401476,CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN4CCNCC4)c5ccccc5,5.34,Dev-set
CHEMBL398478,CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN4CCOCC4)c5ccccc5,5.21,Dev-set
CHEMBL1951431,CC(=CCn1c(N2CCC[C@H](N)C2)c(C#N)c3N=CN(Cc4ccnc5ccccc45)C(=O)c13)C,5.38,Dev-set
CHEMBL3408384,CC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccc(C)cc5,4.54,Dev-set
CHEMBL20240,CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)CC(=O)O,5,Dev-set
CHEMBL2324519,CC(=C1CCN(CC1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O)C#N,3.67,Dev-set
CHEMBL3577939,CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)N(C)C(C)C,5.57,Dev-set
CHEMBL1224093,CC(C)CC1(CCCN1)C(=O)c2ccc3[nH]ncc3c2,5,Dev-set
CHEMBL2333634,CC(C)Cc1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,4.92,Dev-set
CHEMBL1836261,CC(C)Cc1cc(nn1c2ccccc2)C(=O)NCC3(CCN(CC4=Cc5ccccc5OC4(C)C)CC3)C#N,5.33,Dev-set
CHEMBL1836258,CC(C)Cc1cc(nn1c2ccccc2)C(=O)NCC3(CCN(Cc4ccccc4C(F)(F)F)CC3)C#N,5.32,Dev-set
CHEMBL1836262,CC(C)Cc1cc(nn1c2ccccc2)C(=O)NCC3(CCN(CCc4ccccc4)CC3)C#N,5.8,Dev-set
CHEMBL3703250,CC(C)Cc1ccc2OC3(CCC3)C4(COC4)C5(COC(=N5)N)c2c1,5,Dev-set
CHEMBL1801506,CC(C)Cc1nc2nccnc2n1CC3=CC(=O)Nc4c(F)c(F)ccc34,4.5,Dev-set
CHEMBL3237577,CC(C)c1nc(Nc2cc(NCCN)nnc2C(=O)N)ccc1C,5.2,Dev-set
CHEMBL3237581,CC(C)c1nc(Nc2cc(NCCN)nnc2C(=O)N)ccc1F,5.1,Dev-set
CHEMBL2204265,CC(C)c1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.3,Dev-set
CHEMBL2315926,CC(C)c1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.43,Dev-set
CHEMBL1834799,CC(C)c1ncc(s1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.77,Dev-set
CHEMBL1201187,CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5,4.1,Dev-set
CHEMBL3084350,CC(C)c1nnc(C)n1[C@H]2C[C@H]3CC[C@@H](C2)N3CCC(CNC(=O)C4CC(F)(F)C4)c5ccccc5,5,Dev-set
CHEMBL3084349,CC(C)c1nnc(C)n1[C@H]2C[C@H]3CC[C@@H](C2)N3CCC(CNC(=O)C4CCC(F)(F)CC4)c5ccccc5,5,Dev-set
CHEMBL1558796,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,4.7,Dev-set
CHEMBL487066,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CC4)n2,5.15,Dev-set
CHEMBL455427,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N)c(F)c3)n2,5,Dev-set
CHEMBL1404169,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,4.4,Dev-set
CHEMBL488084,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2,4.77,Dev-set
CHEMBL477567,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)C)n2,5.26,Dev-set
CHEMBL487067,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NCCO)n2,4.49,Dev-set
CHEMBL488085,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2,4.74,Dev-set
CHEMBL477786,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2,4.62,Dev-set
CHEMBL3358013,CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccc(CS(=O)(=O)C)cc4F)cn3,4.52,Dev-set
CHEMBL2087084,CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,4.94,Dev-set
CHEMBL3217767,CC(C)c1oc(nn1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,4.55,Dev-set
CHEMBL256015,CC(C)c1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.7,Dev-set
CHEMBL256016,CC(C)c1oc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc2n1,5.4,Dev-set
CHEMBL3422015,CC(C)c1occ(n1)c2nnc3[C@@H](C)N(CCn23)C(=O)c4ccc(cc4)c5cccs5,5.14,Dev-set
CHEMBL2086690,CC(C)c1onc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,5.01,Dev-set
CHEMBL285323,CC(C)CC(=O)C,4.8,Dev-set
CHEMBL3084351,CC(C)c1nnc(C)n1[C@H]2C[C@H]3CC[C@@H](C2)N3CCC(CNC(=O)c4ccccc4)c5ccccc5,5,Dev-set
CHEMBL563137,CC(C)CNC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,5.5,Dev-set
CHEMBL1493137,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1,5.2,Dev-set
CHEMBL474484,CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N,4.28,Dev-set
CHEMBL450061,CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,4,Dev-set
CHEMBL1818218,CC(C)CNc1nc(ncc1C(=O)NCc2ccccc2)N3CCN(CC4CCCOC4)CC3,6.24,Dev-set
CHEMBL1818341,CC(C)CNCc1ccc(cc1)c2ccccc2S(=O)(=O)N3CCCC3,5.62,Dev-set
CHEMBL394639,CC(C)CO\N=C\COc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1F,6.35,Dev-set
CHEMBL1370662,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,4.45,Dev-set
CHEMBL3703287,CC(C)CC1Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL1900511,CC(C)CCOC(=O)\C=C\c1ccccc1,4.65,Dev-set
CHEMBL2338343,CC(C)CCOc1ccc2N[C@H](C3CCOCC3)[C@@H]4CCCO[C@@H]4c2c1,5,Dev-set
CHEMBL3605143,CC(C)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.46,Dev-set
CHEMBL577283,CC(C)CN([C@@H]1CCNC1)C(=O)c2ccc3ccccc3c2,5.2,Dev-set
CHEMBL1078741,CC(C)CN([C@H]1CCNC1)C(=O)c2cc(Cl)cc(Cl)c2,5,Dev-set
CHEMBL1077647,CC(C)CN([C@H]1CCNC1)C(=O)c2cc(Cl)ccc2Cl,4.7,Dev-set
CHEMBL1078742,CC(C)CN([C@H]1CCNC1)C(=O)c2ccc(Cl)c(Cl)c2,4.76,Dev-set
CHEMBL464600,CC(C)CNC(=O)C1=CN(c2cccc(Br)c2)c3ncccc3C1=O,4.5,Dev-set
CHEMBL3084348,CC(C)c1nnc(C)n1[C@H]2C[C@H]3CC[C@@H](C2)N3CCC(CNS(=O)(=O)c4ccccc4)c5ccccc5,5,Dev-set
CHEMBL491320,CC(C)c1nnc(C)n1C2CCN(CC2)[C@@H](C)C[C@H](NC(=O)C3CCC(F)(F)CC3)c4ccccc4,5,Dev-set
CHEMBL491319,CC(C)c1nnc(C)n1C2CCN(CC2)[C@H](C)C[C@H](NC(=O)C3CC(F)(F)C3)c4ccccc4,5,Dev-set
CHEMBL469724,CC(C)c1nnc(C)n1C2CCN(CC2)C(C)C[C@H](NC(=O)C3CCC3)c4ccccc4,5.4,Dev-set
CHEMBL243901,CC(C)c1nnc(SCCCN2CCc3ccc(cc3CC2)c4cc(C)on4)n1C,5.9,Dev-set
CHEMBL459600,CC(C)c1noc(n1)C2CCN(CC2)C(C)C[C@H](NC(=O)C3CCC3)c4ccccc4,5.78,Dev-set
CHEMBL3608683,CC(C)c1noc(n1)c2nnc3[C@@H](C)N(CCn23)C(=O)c4ccc(F)cc4,5.8,Dev-set
CHEMBL3358014,CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccc(cc4F)S(=O)(=O)C)cn3,5.13,Dev-set
CHEMBL1323,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc(N)cc4,3.8,Dev-set
CHEMBL2333622,CC(C)CN(CC(C)C)c1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,5.02,Dev-set
CHEMBL494105,CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(NS(=O)(=O)C)cc2,6.14,Dev-set
CHEMBL1835119,CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3cccc(CN4CCCCC4)n3)C1=O,5.5,Dev-set
CHEMBL2010872,CC(C)Cn1c2ccc(Nc3ncccn3)cc2c4c5CNC(=O)c5c6c(CCc7nn(C)cc67)c14,4.7,Dev-set
CHEMBL3092632,CC(C)CN1CCC(CC1)c2ccccc2Oc3ncccc3NC(=O)Nc4ccc(OC(F)(F)F)cc4,5.22,Dev-set
CHEMBL1671898,CC(C)CN1CCC(CNC(=O)c2cc(Cl)c(N)n3cc(C)nc23)CC1,5.59,Dev-set
CHEMBL2381908,CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc4ccccc4C(C)(C)C)c(F)c2)CC1,5.43,Dev-set
CHEMBL478241,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN(C)C)n2,4.49,Dev-set
CHEMBL3577941,CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](COc3ccccc3)C1,5.28,Dev-set
CHEMBL1091605,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O,4.52,Dev-set
CHEMBL567419,CC(C)COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4,4.82,Dev-set
CHEMBL3577940,CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](CCc3ccccc3)C1,5.8,Dev-set
CHEMBL1819273,CC(C)N(CCc1c(C)nn2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3,5,Dev-set
CHEMBL1091604,CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](CS(=O)(=O)c3ccccc3)C1,4.1,Dev-set
CHEMBL1092940,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4ccccc4)C3=O,4.1,Dev-set
CHEMBL1819261,CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc3ccc(\C=C\C(=O)NO)cc3,4.52,Dev-set
CHEMBL2177343,CC(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,5.7,Dev-set
CHEMBL1256871,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,4.45,Dev-set
CHEMBL207478,CC(C)CS(=O)(=O)N(C)CCCCN1CCN(CC1)c2cccc(NC(=O)C)c2,5.66,Dev-set
CHEMBL1173634,CC(C)COc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3F)C#N)S(=O)(=O)C,6.15,Dev-set
CHEMBL1008,CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,7.48,Dev-set
CHEMBL2048870,CC(C)COc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,4.64,Dev-set
CHEMBL1516792,CC(C)COc1ccc(cc1)c2nn(cc2C(=O)Nc3nccs3)c4ccccc4,6,Dev-set
CHEMBL567620,CC(C)COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncn4,4.72,Dev-set
CHEMBL1382,CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C,7.9,Dev-set
CHEMBL3613445,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2ccccc2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.2,Dev-set
CHEMBL3326630,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)CC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.1,Dev-set
CHEMBL3233183,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O,4.1,Dev-set
CHEMBL3326631,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2ccccc2)CC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.2,Dev-set
CHEMBL3613442,CC(C)[C@@H](CN1CCC(CC1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.8,Dev-set
CHEMBL3613448,CC(C)[C@@H](CN1CCC(C)(CC1)c2cccc(F)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.4,Dev-set
CHEMBL415247,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.1,Dev-set
CHEMBL3613443,CC(C)[C@@H](CN1CCC(CC1)c2cccc(F)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,6.4,Dev-set
CHEMBL3233181,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3cccc(n3)C(C)(C)C)C2=O,4.1,Dev-set
CHEMBL3233182,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3ccc(C)c(c3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL1092941,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cc(F)cc(c4)C(F)(F)F)C3=O,4.66,Dev-set
CHEMBL3233178,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL1092748,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3=O,5.4,Dev-set
CHEMBL3233179,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3cccc(n3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL3233180,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C)C1)N2CC[C@H](NC(=O)c3cccc(c3)C(C)(C)C)C2=O,4.1,Dev-set
CHEMBL1092678,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccc(C)cc2)C1)N3CC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O,5.52,Dev-set
CHEMBL3233189,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C(C)(C)C)C1)N2CC[C@H](NC(=O)c3cccc(OC(F)(F)F)c3)C2=O,4.1,Dev-set
CHEMBL1290059,CC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@H](C1)c2ccc(cc2)c3cccc(NS(=O)(=O)C)c3,5.2,Dev-set
CHEMBL562663,CC(C)n1c(CNC2CCCC2)nc(C)c1c3ccc(Cl)cc3,5.49,Dev-set
CHEMBL3104879,CC(C)N1C(=O)c2cc(C)nc(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)c2C1=O,4.52,Dev-set
CHEMBL1091631,CC(C)N1C[C@H]([C@@H](C1)c2ccc(F)cc2F)C(=O)N3C[C@@H](C)[C@@](O)([C@@H](C)C3)c4ccccc4,8.1,Dev-set
CHEMBL3398269,CC(C)N1Cc2cc(ccc2C1=O)c3onc(c3C)c4ccc(F)cc4F,5.97,Dev-set
CHEMBL1836035,CC(C)N1CC[C@H](C1)N(C)C(=O)c2ccc(cc2)n3c(C)nc4ccccc34,4.3,Dev-set
CHEMBL1221915,CC(C)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4,4.9,Dev-set
CHEMBL3398278,CC(C)N1Cc2cc(ccc2C1=O)c3onc(c3)c4ccc(Cl)nc4,4.4,Dev-set
CHEMBL1642486,CC(C)N(CCOc1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3)C(C)C,8.37,Dev-set
CHEMBL1819275,CC(C)N(CCc1c(nn2ccccc12)c3ccccc3)Cc4ccc(\C=C\C(=O)NO)cc4,5.09,Dev-set
CHEMBL510436,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2,5.52,Dev-set
CHEMBL1762808,CC(C)N(CCO)Cc1csc(n1)c2cn(CC3CCOCC3)c4c(Cl)cccc24,6,Dev-set
CHEMBL469567,CC(C)N1C(=O)COc2c(CCN3CCN(CC3)c4cccc5nc(C)ccc45)cccc12,5.3,Dev-set
CHEMBL1332992,CC(C)N=C=NC(C)C,4.45,Dev-set
CHEMBL142992,CC(C)N(CCc1c[nH]c2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3,5.23,Dev-set
CHEMBL488251,CC(C)N1C(=O)c2ccccc2N=C1c3ccc(OCCCN4CCCCC4)cc3,5.52,Dev-set
CHEMBL1835992,CC(C)N1CC[C@H](C1)N(C)C(=O)c2ccc(Cn3c(C)nc4ccccc34)cc2,4.52,Dev-set
CHEMBL3233190,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C(C)(C)C)C1)N2CC[C@H](NC(=O)c3cc(F)cc(c3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL379984,CC(C)CS(=O)(=O)NCCCCN1CCN(CC1)c2cccc(NC(=O)C)c2,5.52,Dev-set
CHEMBL453862,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N(C)C)ncc2F,4.96,Dev-set
CHEMBL561882,CC(C)N(C(C)C)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,5.17,Dev-set
CHEMBL3233186,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C(C)C)C1)N2CC[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL3233188,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C(C)(C)C)C1)N2CC[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C2=O,4.1,Dev-set
CHEMBL555121,CC(C)N([C@H]1CCNC1)C(=O)c2ccccc2C(F)(F)F,4.7,Dev-set
CHEMBL3233187,CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)C(C)C)C1)N2CC[C@H](NC(=O)c3cccc(c3)C(C)(C)C)C2=O,4.11,Dev-set
CHEMBL454648,CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F,5.22,Dev-set
CHEMBL477785,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2,4.74,Dev-set
CHEMBL515001,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F,4.96,Dev-set
CHEMBL508739,CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(C)c3)ncc2F,4.49,Dev-set
CHEMBL476993,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F,4.74,Dev-set
CHEMBL455429,CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N)c(F)c3)ncc2F,4.7,Dev-set
CHEMBL488436,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)C)n2,5.49,Dev-set
CHEMBL509881,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N)ncc2F,4.7,Dev-set
CHEMBL1077638,CC(C)CN([C@H]1CCNC1)C(=O)c2cccc(c2Cl)C(F)(F)F,5.39,Dev-set
CHEMBL216680,CC(=O)Nc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1,7.32,Dev-set
CHEMBL2062564,CC(=O)Nc1ccc2cnn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,4.48,Dev-set
CHEMBL252030,CC(=O)NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12,5.7,Dev-set
CHEMBL574387,CC(=O)Nc1ccc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,4.4,Dev-set
CHEMBL215661,CC(=O)Nc1ccc2CCC(N3CCC(CC3)NC(=O)C4=CC(=O)c5ccc(F)cc5O4)c2c1,4.46,Dev-set
CHEMBL575693,CC(=O)Nc1ccc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.07,Dev-set
CHEMBL3219276,CC(=O)Nc1cccc(c1)C2CCN(Cc3ccc(cc3)C(=O)c4nc(C)c(C)n4c5ccc(F)cc5)CC2,5.77,Dev-set
CHEMBL252818,CC(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,6.1,Dev-set
CHEMBL1779535,CC(=O)N1CCN2CCCc3c(C)c4C(=O)CC(C)(C)Cc4n3c5ccc(C(=O)N)c(NC[C@H]2C1)c5,4.61,Dev-set
CHEMBL2409178,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1C,4.8,Dev-set
CHEMBL195232,CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,4.6,Dev-set
CHEMBL1085627,CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2c4ccnn4C)CC1,5.39,Dev-set
CHEMBL1915619,CC(=O)NC[C@@H]1OC(=O)N2[C@H]1COc3cc(ccc23)c4ccc(nc4)C#N,5.56,Dev-set
CHEMBL495087,CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1,5,Dev-set
CHEMBL2409175,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C,4.68,Dev-set
CHEMBL1673443,CC(=O)NC(=O)C1CCC(CC1)C2N=CC(=N2)c3cccc(Br)c3,6.3,Dev-set
CHEMBL2207747,CC(=O)NC1CC2CCC(C1)N2CCc3ccc(Oc4nc5ncccc5s4)cc3,5.08,Dev-set
CHEMBL3359760,CC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,5.9,Dev-set
CHEMBL493061,CC(C)(C)C(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.69,Dev-set
CHEMBL378547,CC(C)(C)C(=O)N1CC(=C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,5.11,Dev-set
CHEMBL1808618,CC(C)(C)C(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1,4.52,Dev-set
CHEMBL2332055,CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(=O)N,4.3,Dev-set
CHEMBL495303,CC(C)(C)C(F)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.33,Dev-set
CHEMBL487186,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2,4.7,Dev-set
CHEMBL495302,CC(C)(C)C(O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.32,Dev-set
CHEMBL2207751,CC(=O)NC1CC2CCC(C1)N2Cc3ccc(Oc4nc5ncccc5s4)cc3,5,Dev-set
CHEMBL471371,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccccc3,5,Dev-set
CHEMBL2207741,CC(=O)NC1CC2CCC(C1)N2CCOc3ccc(Oc4nc5ncccc5s4)cc3,5,Dev-set
CHEMBL2409197,CC(=O)Nc1cc(Nc2cc(NC3COC3)n4ncc(C#N)c4n2)ccc1C5CC5,4.48,Dev-set
CHEMBL516783,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccc(F)cc3,5,Dev-set
CHEMBL2017112,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@]3(OCC(O)CO)c4ccc(F)c(F)c4)c2Br,4.2,Dev-set
CHEMBL2179670,CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c5cn(C)cc35)CC2)cc1,7.7,Dev-set
CHEMBL1408847,CC(=O)Nc1ccc(cc1)C(=O)CCl,4.55,Dev-set
CHEMBL272702,CC(=O)N1CCOc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc12,5,Dev-set
CHEMBL1957795,CC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c(C)c2,5.38,Dev-set
CHEMBL2017107,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2C(=O)C,4.86,Dev-set
CHEMBL2017109,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@@H]3c4ccc(F)c(F)c4)c2Br,4.71,Dev-set
CHEMBL1957677,CC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@H]3c4cccnc4)c(Cl)c2,5.32,Dev-set
CHEMBL2017102,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2Br,5,Dev-set
CHEMBL1957676,CC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@H]3c4ccc(F)c(F)c4)c(Cl)c2,5.96,Dev-set
CHEMBL2017106,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2Cl,4.82,Dev-set
CHEMBL2017111,CC(=O)NCCc1ccccc1c2onc([C@H]3CNCC[C@]3(C(=O)N)c4ccc(F)c(F)c4)c2Br,4.5,Dev-set
CHEMBL3218997,CC(=O)Nc1cccc(c1)C2CCN(Cc3ccc(cc3)C(=O)c4nc5ccccc5n4c6ccc(F)cc6)CC2,5.71,Dev-set
CHEMBL211012,CC(=O)Nc1cccc(c1)N2CCN(CC3CCN(CC3)S(=O)(=O)CC4CCCCC4)CC2,5.7,Dev-set
CHEMBL3219269,CC(=O)Nc1cccc(c1)C2CCN(Cc3ccc(cc3F)C(=O)c4nc5ccccc5n4c6ccc(F)cc6)CC2,5.72,Dev-set
CHEMBL3219001,CC(=O)Nc1cccc(c1)C2CCN(Cc3ccc(cc3)C(=O)c4nc5ccccc5n4c6ccc(Cl)cc6)CC2,5.77,Dev-set
CHEMBL1934835,CC(=O)Nc1cccc(c1)C2CCN(CCCN3N=C(c4ccc(F)c(F)c4)c5ccccc5C3=O)CC2,4.8,Dev-set
CHEMBL2017101,CC(=O)NCCc1ccccc1c2noc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2Br,4.98,Dev-set
CHEMBL210537,CC(=O)Nc1cccc(c1)N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2,6.52,Dev-set
CHEMBL1761103,CC(=O)Nc1cccc(c1)C2CCN(CCCn3c(nc4ccccc34)c5ccc(Cl)cc5)CC2,8.52,Dev-set
CHEMBL480131,CC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,4.7,Dev-set
CHEMBL2407112,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cnc1C,4.48,Dev-set
CHEMBL2409198,CC(=O)Nc1cc(Nc2cc(NC3COC3)n4ncc(C#N)c4n2)c(F)cc1C5CC5,4.48,Dev-set
CHEMBL2409182,CC(=O)Nc1cc(Nc2cc(NC3CCC3)n4ncc(C#N)c4n2)c(F)cc1C,4.8,Dev-set
CHEMBL2409174,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1Cl,4.48,Dev-set
CHEMBL2409196,CC(=O)Nc1cc(Nc2cc(NC3COC3)n4ncc(C#N)c4n2)c(F)cc1C,4.48,Dev-set
CHEMBL2409177,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C5CC5,4.72,Dev-set
CHEMBL2409195,CC(=O)Nc1cc(Nc2cc(NC3COC3)n4ncc(C#N)c4n2)ccc1C,4.48,Dev-set
CHEMBL2409181,CC(=O)Nc1cc(Nc2cc(NC3CCC3)n4ncc(C#N)c4n2)ccc1C,4.96,Dev-set
CHEMBL3601038,CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1,5,Dev-set
CHEMBL1957796,CC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@]34OC(=O)c5cc(F)c(F)cc45)c(C)c2,4.89,Dev-set
CHEMBL520942,CC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1,5.05,Dev-set
CHEMBL561083,CC(=O)NC1CCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.5,Dev-set
CHEMBL2017104,CC(=O)NCCc1cc(F)ccc1c2onc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2Br,4.6,Dev-set
CHEMBL2409180,CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ncc1C,4.72,Dev-set
CHEMBL1957788,CC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c(C)c2,5.29,Dev-set
CHEMBL2325732,CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL3354689,CC(C)(C)C#Cc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,6.8,Dev-set
CHEMBL404851,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.07,Dev-set
CHEMBL246817,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4ccc5CCOCc5c4,4.8,Dev-set
CHEMBL247841,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4cccc(COc5ccccc5)c4,5.82,Dev-set
CHEMBL404852,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4cccc(F)c4,5,Dev-set
CHEMBL246635,CC(C(O)c1ccc2NC(=O)COc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.8,Dev-set
CHEMBL246816,CC(C(O)c1ccc2NC(=O)N(C)Cc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.51,Dev-set
CHEMBL246815,CC(C(O)c1ccc2NC(=O)NCc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.13,Dev-set
CHEMBL246634,CC(C(O)c1ccc2NC(=O)Oc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.59,Dev-set
CHEMBL2017105,CC(=O)NCCc1ccccc1c2onc(c2)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4,5.5,Dev-set
CHEMBL2391935,CC(=O)NCCNC(=O)c1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,5.92,Dev-set
CHEMBL1316953,CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,4.45,Dev-set
CHEMBL479382,CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,4.52,Dev-set
CHEMBL482057,CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1,5.3,Dev-set
CHEMBL520237,CC(=O)SCC(=O)c1ccc(nc1)NS(=O)(=O)c(cc2)ccc2OCCCN(C)C,4.5,Dev-set
CHEMBL487965,CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1,4.5,Dev-set
CHEMBL3085125,CC(C(=O)N[C@@]1(CC[C@@H](CC1)N(C)C)c2ccccc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL247842,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4ccc(Cl)cc4,6,Dev-set
CHEMBL1078162,CC(C)CN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2C,4.28,Dev-set
CHEMBL1080787,CC(C)CN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,4.7,Dev-set
CHEMBL1078073,CC(C)CN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2F,5,Dev-set
CHEMBL1078074,CC(C)CN([C@H]1CCNC1)C(=O)c2cccc(F)c2C(F)(F)F,5,Dev-set
CHEMBL1078169,CC(C)CN([C@H]1CCNC1)C(=O)c2ccccc2C(C)C,4.89,Dev-set
CHEMBL564071,CC(C)CN([C@H]1CCNC1)C(=O)c2ccccc2c3ccccc3,5.84,Dev-set
CHEMBL558651,CC(C)CN([C@H]1CCNC1)C(=O)c2ccccc2Oc3ccccc3,5.97,Dev-set
CHEMBL1256180,CC(C)CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N,5.7,Dev-set
CHEMBL3085126,CC(C(=O)NC1(CCC(CC1)N2CCC(CC2)C3CCC(=O)O3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.4,Dev-set
CHEMBL3085133,CC(C(=O)NC1(CCC(CC1)N2CCC(CC2)C3CCOC3=O)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.3,Dev-set
CHEMBL3085130,CC(C(=O)NC1(CCC(CC1)N2CCC(O)(Cc3ccccc3)CC2)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.6,Dev-set
CHEMBL3085132,CC(C(=O)NC1(CCC(CC1)N2CCC3(CC2)CCC(C)(C)O3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6,Dev-set
CHEMBL3085129,CC(C(=O)NC1(CCC(CC1)N2CCC3(CCCO3)CC2)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.1,Dev-set
CHEMBL3085127,CC(C(=O)NC1(CCC(CC1)N2CCC3(CCOC3)CC2)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.1,Dev-set
CHEMBL3329813,CC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4OCCCn4c5ccccc35)CC2)cc1,4.6,Dev-set
CHEMBL247840,CC(C(O)c1ccc2NC(=O)CCc2c1)N3CCC(O)(CC3)c4ccc(C)cc4,5.48,Dev-set
CHEMBL3085128,CC(C(=O)N[C@@]1(CC[C@@H](CC1)N2CCC(C)CC2)c3ccccc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.3,Dev-set
CHEMBL539947,CC(C)(C)c1cc(\C=C(/C#N)\C(=S)N)cc(c1O)C(C)(C)C,4.95,Dev-set
CHEMBL1917511,CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc3ccccc3)n1,5.43,Dev-set
CHEMBL1256400,CC(C)(C)c1cc(C)c(c(C)c1)CC2=NCCN2,4.85,Dev-set
CHEMBL78150,CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C,4.8,Dev-set
CHEMBL1256746,CC(C)(C)c1cc(CC(C)(C)C=O)cc(c1O)C(C)(C)C,4.45,Dev-set
CHEMBL1256697,CC(C)(C)c1cc(CC(C)(C)CO)cc(c1O)C(C)(C)C,4.45,Dev-set
CHEMBL2031987,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NC[C@@H]2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4,5.7,Dev-set
CHEMBL2031986,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NC[C@H]2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4,5.3,Dev-set
CHEMBL401407,CC(C(O)c1ccc2NC(=O)OCc2c1)N3CCC(O)(CC3)c4ccc(F)cc4,5.62,Dev-set
CHEMBL2070948,CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4,Dev-set
CHEMBL914,CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,7,Dev-set
CHEMBL2391994,CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4OCCCn4c5ccccc35)CC2)cc1,4.16,Dev-set
CHEMBL1256753,CC(C)(C)[C@](C1)(O)CCN([C@@H]1c2c34)C[C@H]4c5c(cccc5)CCc3ccc2,5.7,Dev-set
CHEMBL204408,CC(C)(C)[C@H](N)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F,5.82,Dev-set
CHEMBL202788,CC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F,4.6,Dev-set
CHEMBL262736,CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,5.11,Dev-set
CHEMBL1200791,CC(C)(C)c1c(O)c(C)c(c(C)c1)CC2=NCCN2,4.95,Dev-set
CHEMBL3085131,CC(C(=O)N[C@@]1(CC[C@@H](CC1)N2CCC(CC2)C3CCOC3(C)C)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL3085124,CC(C(=O)N[C@@]1(CC[C@@H](CC1)N2CCCCC2)c3ccccc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.9,Dev-set
CHEMBL431732,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCC(=O)CC2)c3ccccc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.4,Dev-set
CHEMBL296397,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCC(CC2)c3ccc(F)cc3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,7.4,Dev-set
CHEMBL298858,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCC(O)CC2)c3ccccc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.9,Dev-set
CHEMBL297344,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCC3(CC2)OCCO3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6,Dev-set
CHEMBL381390,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCC3(CCOC3)CC2)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,6.1,Dev-set
CHEMBL380408,CC(C(=O)N[C@@]1(CC[C@H](CC1)N2CCN(C(=O)C2)c3ccccc3)c4ccccc4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F,5.4,Dev-set
CHEMBL3287851,CC(C)(C)C[C@H]1C[C@H](CCN1)C2=CC(=O)NO2,0,Dev-set
CHEMBL568294,CC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)cccc2O1,4.51,Dev-set
CHEMBL1094042,CC(C)(C)c1[nH]c2ccccc2c1C3CCCN(Cc4ccc(\C=C\C(=O)NO)cc4)C3,4.87,Dev-set
CHEMBL1093351,CC(C)(C)c1[nH]c2ccccc2c1C3CCCN(Cc4ccc(\C=C\C(=O)NO)cc4Cl)C3,5,Dev-set
CHEMBL1093053,CC(C)(C)c1[nH]c2ccccc2c1C3CCCN(Cc4ccc(\C=C\C(=O)NO)cc4F)C3,4.52,Dev-set
CHEMBL1819260,CC(C)(C)c1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,5.13,Dev-set
CHEMBL1819267,CC(C)(C)c1[nH]c2ncccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,4.52,Dev-set
CHEMBL2177609,CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,4,Dev-set
CHEMBL3613447,CC(C)[C@@H](CN1CCC(C)(CC1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5,Dev-set
CHEMBL272511,Cc1oc2ccc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2n1,5.6,Dev-set
CHEMBL3416027,N[C@H]1CCCC[C@H]1Nc2nnc(C(=O)N)c(Nc3cccc4[nH]ccc34)n2,5.43,Dev-set
CHEMBL3605019,N[C@@H]1CO[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,5.48,Dev-set
CHEMBL3605017,N[C@@H]1CO[C@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.75,Dev-set
CHEMBL3416025,N[C@H]1CCCC[C@H]1Nc2nnc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2,5.43,Dev-set
CHEMBL2011534,N[C@H]1CN(C[C@@H]1c2cc(F)c(F)cc2F)c3ccc(cn3)N4C=CC(=CC4=O)OCc5ccccc5,5.21,Dev-set
CHEMBL3416026,N[C@H]1CCCC[C@H]1Nc2nnc(C(=O)N)c(Nc3cccc4cc[nH]c34)n2,4.55,Dev-set
CHEMBL3416028,N[C@H]1CCCC[C@H]1Nc2ncc(C(=O)N)c(Nc3cccc4cc[nH]c34)n2,4.52,Dev-set
CHEMBL2048865,N[C@@H]1CCCN(C1)c2ccccc2\C=C\3/SC(=O)NC3=O,4.52,Dev-set
CHEMBL1643512,N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c3ccccc13,5.46,Dev-set
CHEMBL2425059,N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3Cc4cnc(nc4C3)C(F)(F)F,5.32,Dev-set
CHEMBL2425060,N[C@H]1C[C@H](CO[C@@H]1c2cc(F)c(F)cc2F)N3Cc4cnc(nc4C3)C(F)(F)F,4.64,Dev-set
CHEMBL3605016,N[C@@H]1COC[C@H]1Oc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.95,Dev-set
CHEMBL485125,N[C@H](Cc1cc(F)c(F)cc1F)C2CCN(CC2)C(=O)c3cnc4ncccn34,4.23,Dev-set
CHEMBL2048867,N[C@@H]1CCCN(C1)c2c(Br)cccc2\C=C\3/SC(=O)NC3=O,4.52,Dev-set
CHEMBL2048866,N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,4.52,Dev-set
CHEMBL2011528,N[C@H]1CN(C[C@@H]1c2cc(F)ccc2F)c3ccc(cn3)N4C=CC(=CC4=O)OCc5ccccc5,5.06,Dev-set
CHEMBL405821,NC(=O)C(c1ccccc1)(c2ccc(F)cc2)c3ccc(F)cc3,6,Dev-set
CHEMBL3409256,NC(=O)c1ccccc1OCCCN2CCN(CC2)c3cccc4c3ccn4S(=O)(=O)c5ccccc5,5.21,Dev-set
CHEMBL3416023,N[C@H]1CCCC[C@H]1Nc2cnc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2,5,Dev-set
CHEMBL3415592,N[C@H]1CCCC[C@H]1Nc2cnc(C(=O)N)c(Nc3cccc(n3)C(F)(F)F)c2,6.22,Dev-set
CHEMBL1224213,NC(=O)c1ccccc1O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4,6.47,Dev-set
CHEMBL2165083,NC(=O)c1ccn(c1)c2cccc(OC(=O)NCCCCCCCCCC#C)c2,5,Dev-set
CHEMBL1083416,NC(=O)c1ccccc1S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3F)cc2,5,Dev-set
CHEMBL1223954,NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.96,Dev-set
CHEMBL3416021,N[C@H]1CCCC[C@H]1Nc2ccc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2,5.07,Dev-set
CHEMBL3416022,N[C@H]1CCCC[C@H]1Nc2ccc(C(=O)N)c(Nc3cccc4cc[nH]c34)n2,4.52,Dev-set
CHEMBL1835063,N[C@H]1CCCN(C1)c2ncc(C(=O)N)c(Nc3cccc(c3)C(F)(F)F)n2,6.1,Dev-set
CHEMBL428936,N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C(=O)[C@H]1C(=O)N4CCCC4,3.52,Dev-set
CHEMBL3416024,N[C@H]1CCCC[C@H]1Nc2cnc(C(=O)N)c(Nc3cccc4cc[nH]c34)n2,5.09,Dev-set
CHEMBL2177736,N[C@H]1CCCC[C@H]1Nc2ncc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2,5.07,Dev-set
CHEMBL3262358,N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5c(Cl)c[nH]c45)n2,4.7,Dev-set
CHEMBL3262356,N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2,4.52,Dev-set
CHEMBL3237564,N[C@H]1CCCC[C@H]1Nc2cc(Nc3ccc4CCCc4n3)c(nn2)C(=O)N,5.1,Dev-set
CHEMBL1256878,n1c(Cl)c(N)nc(N)c1C(=O)\N=C(N)\NCc2ccccc2,5.25,Dev-set
CHEMBL231294,n1ncn(c12)ccc(n2)N(CC3)C[C@H](N)[C@H]3c4c(F)cc(F)c(F)c4,4,Dev-set
CHEMBL3628127,N\C\1=N/C(=O)[C@@H]2CCCN2c3ccc(OC\C=C\CCCNCC(=O)Nc4c(Cl)cc(CN1)cc4Cl)cc3,4.9,Dev-set
CHEMBL3628125,N\C\1=N/C(=O)[C@@H]2CCCN2c3ccc(OC\C=C\CCNCC(=O)Nc4c(Cl)cc(CN1)cc4Cl)cc3,4.89,Dev-set
CHEMBL437341,n1nc(C(F)(F)F)n(c12)CCN(C2)C(=O)C3=CC[C@@H]([C@H](C3)N)c(cc4F)cc(F)c4F,3.52,Dev-set
CHEMBL1346,NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,5.8,Dev-set
CHEMBL55,NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,4.8,Dev-set
CHEMBL1200379,N1CCNC1=Nc2c(Cl)cc(N)cc2Cl,6.15,Dev-set
CHEMBL3605015,N[C@H]1COC[C@@H]1Oc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,5.55,Dev-set
CHEMBL3262624,N[C@H]1COCC[C@H]1Nc2cc3C=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2,4.6,Dev-set
CHEMBL1398213,N=C(N)SCCCCN(C)C,4.45,Dev-set
CHEMBL77675,N=C(Nc1ccccc1)Nc2ccccc2,5.5,Dev-set
CHEMBL3628124,N\C\1=N/C(=O)[C@@H]2CCCN2c3ccc(OC\C=C\CNCC(=O)Nc4c(Cl)cc(CN1)cc4Cl)cc3,4.89,Dev-set
CHEMBL537204,N=C(N)c1ccccc1,4.5,Dev-set
CHEMBL3605018,N[C@H]1CO[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.61,Dev-set
CHEMBL3605020,N[C@H]1CO[C@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.62,Dev-set
CHEMBL1256720,NC(=O)c(c1)ccc(c12)[nH]cc2CCN(CCC)CCC,5.2,Dev-set
CHEMBL399525,N[C@H]1CN(Cc2ccc(cc2)n3cncn3)C[C@H]1C(=O)N4CCC[C@H]4C#N,5.74,Dev-set
CHEMBL3099958,N[C@H](COc1cccc2OCC(=O)Nc12)CN3CCC4(CC3)Cc5cc(F)ccc5O4,5.96,Dev-set
CHEMBL1255866,N1CCN=C1/C=C/c2c(C)cccc2,4.8,Dev-set
CHEMBL543467,N1CCN=C1C(O2)COc(c23)cccc3,4.85,Dev-set
CHEMBL3099959,N[C@H](COc1cccc2C=CC(=O)Nc12)CN3CCC4(CC3)Cc5cc(F)ccc5O4,5.92,Dev-set
CHEMBL2425061,N[C@H]1C[C@H](CO[C@@H]1c2cc(F)c(F)cc2F)N3Cc4cnc(nc4C3)C5CC5,4.52,Dev-set
CHEMBL3605023,N[C@H]1[C@@H](CNC1=O)Oc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.4,Dev-set
CHEMBL285123,N[C@H](CO)C(=O)O,4.45,Dev-set
CHEMBL1200638,n1ccccc1[C@@H](CCN(C)C)c2ccc(Br)cc2,4.85,Dev-set
CHEMBL1200927,n1ccccc1[C@@H](CCN(C)C)c2ccc(Cl)cc2,4.8,Dev-set
CHEMBL501701,NC(=N)NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2,5.05,Dev-set
CHEMBL1270462,NC(=O)[C@@H]1COCCN1CCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F,5,Dev-set
CHEMBL1605189,N1CCN=C1Cc2c(C)sc(c23)cccc3,4.45,Dev-set
CHEMBL1255646,N1CCN=C1COc(c2C3CC3)cccc2,4.85,Dev-set
CHEMBL1256775,n1c(Cl)c(N)nc(N)c1C(=O)NC(=N)Nc2ccccc2,4.85,Dev-set
CHEMBL828,N1c2ccccc2Sc3ccccc13,4.9,Dev-set
CHEMBL1673059,NC(=O)C1CCN(CC1)c2c(Cl)cncc2Cl,5,Dev-set
CHEMBL1082467,NC(=O)c1ccc(cc1)S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3F)cc2,5.1,Dev-set
CHEMBL1224065,NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.96,Dev-set
CHEMBL1270461,NC(=O)C1(CCOCC1)NCCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F,5,Dev-set
CHEMBL464803,NC(=O)C1=CN(c2cccc(Br)c2)c3ncccc3C1=O,4.02,Dev-set
CHEMBL146485,NC(=O)c1cccc(c1)S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2,5.1,Dev-set
CHEMBL1258502,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)N4CCCC4)c1,7.48,Dev-set
CHEMBL1258961,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C4(CC4)c5ccccc5)c1,8.32,Dev-set
CHEMBL1086507,NC(=O)c1cccc(c1)S(=O)(=O)c2ccc(\C=C\c3ccc(F)cc3F)cc2,5,Dev-set
CHEMBL1270366,NC(=O)C1(CC1)NCCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F,5.8,Dev-set
CHEMBL1270367,NC(=O)C1(CCC1)NCCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F,5.6,Dev-set
CHEMBL457931,NC(=O)c1cc2cc(ccc2[nH]1)C3(Cc4ccccc4)CCNC3,5,Dev-set
CHEMBL3393718,NC(=O)c1ccc(c(F)c1)c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,5.96,Dev-set
CHEMBL1094181,NC(=O)c1c(F)ccc(OCc2nc3ncc(Cl)cc3s2)c1F,5,Dev-set
CHEMBL1200323,NC(=O)c1c(O)ccc(c1)C(O)CNC(C)CCc2ccccc2,4.8,Dev-set
CHEMBL3605010,NC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.04,Dev-set
CHEMBL2325730,NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4,Dev-set
CHEMBL1258503,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc4ccccc4)c1,9.14,Dev-set
CHEMBL3605025,Fc1cnc2ccc(OCC3(CC3)C#N)nc2c1CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6,5.26,Dev-set
CHEMBL3605024,Fc1cnc2ccc(OCCCC#N)nc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5,5.05,Dev-set
CHEMBL1223953,NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,6.6,Dev-set
CHEMBL1223952,NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.82,Dev-set
CHEMBL2180842,Fc1cncc(c1)c2cc(NC(=O)CCCN3CCCCC3)[nH]n2,4.8,Dev-set
CHEMBL3608750,Fc1cncc(Oc2cnc3C=CC(=O)N(CCN4CCC(CC4)NCc5ccc6OCC(=O)Nc6n5)c3c2)c1,4.1,Dev-set
CHEMBL3605145,Fc1cnc2ccc(OC3CCC3)nc2c1CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6,6.3,Dev-set
CHEMBL3605146,Fc1cnc2ccc(OCC(F)(F)F)nc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5,5.96,Dev-set
CHEMBL1224214,NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc1,6.17,Dev-set
CHEMBL1224217,NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)nc1,5.89,Dev-set
CHEMBL1258725,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C4CCCc5ccccc45)c1,9.02,Dev-set
CHEMBL1258845,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C4CCCCC4)c1,7.82,Dev-set
CHEMBL1223955,NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4,4.7,Dev-set
CHEMBL1288677,NC(=O)c1cccc(c1)C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc4ccc(cc4)C#N)c5cccc(F)c5)(CC2)c6cccc(F)c6,4.7,Dev-set
CHEMBL148058,NC(=O)c1ccc(cc1)S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2,5.9,Dev-set
CHEMBL1224216,NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1,5.85,Dev-set
CHEMBL1257083,NC(=O)c1ccc(cc1)OCC(O)CN(CC2)CC=C2c3ccc(F)cc3,5.1,Dev-set
CHEMBL517533,NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,4.52,Dev-set
CHEMBL1833986,NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cnc(N)nc6,5.09,Dev-set
CHEMBL1258047,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccncc4)c1,8.82,Dev-set
CHEMBL1257698,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1,9.42,Dev-set
CHEMBL1835148,NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cnc(N)cn6,6.14,Dev-set
CHEMBL3593776,NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(nn4)C#N,4,Dev-set
CHEMBL3593777,NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3CCN(C[C@@H]3F)c4ccc(cn4)C#N,4,Dev-set
CHEMBL1835146,NC(=O)c1cnc(NC(C2CC2)C3CC3)c4c5ccc(cc5[nH]c14)c6cn[nH]c6,6,Dev-set
CHEMBL1258048,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4cccnc4)c1,8.46,Dev-set
CHEMBL1257577,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4cccs4)c1,9.37,Dev-set
CHEMBL1495372,NC(=O)c1cccnc1Nc2cccc(c2)[N+](=O)[O-],5.5,Dev-set
CHEMBL2165084,NC(=O)c1ccn(c1)c2cccc(OC(=O)NCCCCCCc3ccccc3)c2,5,Dev-set
CHEMBL1257820,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCCc4ccccc4)c1,9.6,Dev-set
CHEMBL1224069,NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,6,Dev-set
CHEMBL1258280,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccc5OCOc5c4)c1,9.21,Dev-set
CHEMBL1258164,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccn4)c1,8.72,Dev-set
CHEMBL3593775,NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4cnc(cn4)C#N,4,Dev-set
CHEMBL1258166,NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,8.14,Dev-set
CHEMBL1224067,NC(=O)c1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)ccn1,5.8,Dev-set
CHEMBL1214402,NC(=O)c1cnc(c2cnc3c(Nc4ccc(cn4)C(F)(F)F)ccnc3n2)c(c1)C(F)(F)F,5.23,Dev-set
CHEMBL1835150,NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c3c4ccc(cc4[nH]c13)c5ccc(N)nc5,6.12,Dev-set
CHEMBL1224139,NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,6.17,Dev-set
CHEMBL550063,NC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,4.94,Dev-set
CHEMBL3234874,NC(=O)c1cc(sc1Nc2cccc(CN3CCOCC3)n2)c4ccccc4F,6.79,Dev-set
CHEMBL1256955,NC(=O)c1c(O)ccc(c1)OCCNCC(O)COc(cc2)ccc2-c(n3)n(C)cc3C(F)(F)F,4.6,Dev-set
CHEMBL2207737,NC(=O)C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1,5,Dev-set
CHEMBL1224066,NC(=O)c1ccnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,6,Dev-set
CHEMBL3593778,NC(=O)c1cnc2[nH]ccc2c1N[C@H]3CCN(C[C@H]3F)c4ccc(cn4)C#N,4,Dev-set
CHEMBL3593771,NC(=O)c1cnc2[nH]ccc2c1NC3CCN(CC3)c4ccc(cn4)C#N,4.87,Dev-set
CHEMBL1835149,NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c3c4ccc(cc4[nH]c13)c5cn[nH]c5,5.52,Dev-set
CHEMBL1835153,NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c3c4ccc(cc4[nH]c13)c5cnc(N)nc5,4.66,Dev-set
CHEMBL2207752,NC(=O)C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1,5,Dev-set
CHEMBL2207743,NC(=O)C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1,5,Dev-set
CHEMBL1473941,n1c(Cl)c(N)nc(N)c1C(=O)\N=C(N)\NCc2cc(Cl)c(Cl)cc2,5.7,Dev-set
CHEMBL255511,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(c3)C(=O)O)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.56,Dev-set
CHEMBL1519055,CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,4.8,Dev-set
CHEMBL1090792,CC(C)(O)C(N1CCOCC1)c2ccccc2,4.22,Dev-set
CHEMBL428594,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,7.8,Dev-set
CHEMBL256954,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccncn3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.89,Dev-set
CHEMBL258246,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(F)c3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,7.35,Dev-set
CHEMBL1782580,CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2O)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,6.52,Dev-set
CHEMBL255513,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.65,Dev-set
CHEMBL1094847,CC(C)(O)C(=O)NC1CC(C)(C)Oc2nc(c3ccc(Cl)cc3Cl)c(cc12)c4ccc(Cl)cc4,6.42,Dev-set
CHEMBL3359762,CC(C)(O)C#Cc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,5,Dev-set
CHEMBL485620,CC(C)(O)c1ccc(c[n+]1[O-])c2cccc(c2)N3C=C(C(=O)NC4CC4)C(=O)c5cccnc35,4.3,Dev-set
CHEMBL1288689,CC(C)(O)C(=O)N1CCC(CCN2CCC(CC2)N(C(=O)NCc3ccc(cc3)C#N)c4cccc(F)c4)(CC1)c5cccc(F)c5,5,Dev-set
CHEMBL520463,CC(C)(O)c1ccc(c[n+]1[O-])C#Cc2cccc(c2)N3C=C(C(=O)NC4CC4)C(=O)c5cccnc35,4.05,Dev-set
CHEMBL1439973,CC(C)(O)C(Cl)(Cl)Cl,2.36,Dev-set
CHEMBL1092169,CC(C)(O)C(=O)c1oc2nc(c3ccccc3Cl)c(cc2c1NC(=O)CO)c4ccc(Cl)cc4,5.18,Dev-set
CHEMBL490027,CC(C)(O)c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)[C@@H]3C[C@H]3c4ccc(cc4)C(F)(F)F)C(F)(F)F,5.92,Dev-set
CHEMBL255312,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(O)c3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,7.17,Dev-set
CHEMBL1223598,CC(C)c1ccc(cc1)S(=O)(=O)Cc2ccc(cc2)[C@]34CNC[C@H]3C4,5.9,Dev-set
CHEMBL1224639,CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@@]34C[C@@H]3CN(C)C4,5.8,Dev-set
CHEMBL310303,CC(C)(O)c1ncc(s1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CCC4)c3,4.23,Dev-set
CHEMBL513139,CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]2CCNC2,4.4,Dev-set
CHEMBL1223657,CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C34CNCC3C4,5.8,Dev-set
CHEMBL1813044,CC(C)c1ccc(COC2CCN(CC2)c3ncnc(Nc4cccc(NC(=O)C)c4C)n3)cc1,6.36,Dev-set
CHEMBL1528565,CC(C)c1cc(F)cc(c12)CC[C@](C2)(OC(=O)C3CC3)CCN(C)CCCc(n4)[nH]c(c45)cccc5,5.55,Dev-set
CHEMBL3198701,CC(C)c1ccc(\C=N\n2c(S)nnc2COc3ccccc3)cc1,5.1,Dev-set
CHEMBL2403861,CC(C)(O)c1nc2cc(Cl)ccc2n1[C@@H]3CC[C@@H](CC3)NC[C@H]4Cc5ccc(cc5C4)C#N,7.22,Dev-set
CHEMBL520502,CC(C)(O)c1ccc(cn1)c2cccc(c2)N3C=C(C(=O)NC4CC4)C(=O)c5cccnc35,4.44,Dev-set
CHEMBL3234895,CC(C)(O)COCc1cccc(Nc2sc(cc2C(=O)N)c3c(F)cc(cc3F)C(C)(C)O)n1,4.92,Dev-set
CHEMBL3287930,CC(C)(O)c1cnc(cn1)c2nn(cc2Sc3ccc(Cl)cc3)c4ccc(F)cc4,6.1,Dev-set
CHEMBL3354697,CC(C)(O)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,4.8,Dev-set
CHEMBL2403858,CC(C)(O)c1nc2cc(Cl)ccc2n1[C@@H]3CC[C@@H](CC3)NCC4Cc5ccc(Cl)cc5C4,6.38,Dev-set
CHEMBL1812717,CC(C)(O)c1ccc(cn1)c2nc(oc2Sc3ccc(Cl)cn3)c4ccc(F)cc4,5.9,Dev-set
CHEMBL3605125,CC(C)(O)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.15,Dev-set
CHEMBL276559,CC(C)(O)c1ccc(cn1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CC4)c3,4.58,Dev-set
CHEMBL379690,CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F,5.62,Dev-set
CHEMBL1683506,CC(C)[C@H](C(=O)O)Nc(cc1)ccc1CNC(=O)[C@H]2N(CCS2)C(=O)C[C@H](N)Cc3c(F)cc(F)c(F)c3,3.39,Dev-set
CHEMBL3326795,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(c2)C(=O)N)CC(=O)[C@H]3Cc4ccc(O)cc4CN3,5,Dev-set
CHEMBL381526,CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,5.07,Dev-set
CHEMBL477374,CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]2CCNC2,5.16,Dev-set
CHEMBL729,CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4,5.07,Dev-set
CHEMBL183289,CC(C)[C@H](C(=O)O)Oc(cc1)ccc1CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc3c(F)c(F)c(F)c(F)c3F,4,Dev-set
CHEMBL1240,CC(C)[N+](C)(C(C)C)CCOC(=O)C1c(cccc2)c2Oc(c13)cccc3,4.7,Dev-set
CHEMBL1782579,CC(C)[C@@]1(CC[C@H](C1)NC2CCOCC2)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,6.52,Dev-set
CHEMBL256154,CC(C)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cncnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,5.85,Dev-set
CHEMBL3326792,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)CC(=O)[C@H]3Cc4ccc(cc4CN3)C(=O)N,5,Dev-set
CHEMBL1782376,CC(C)[C@@]1(CC[C@H](C1)NC2C3CCCC2COC3)C(=O)N4CCN(CC4)c5cc(ccn5)C(F)(F)F,5.89,Dev-set
CHEMBL3613446,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(F)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.2,Dev-set
CHEMBL3326793,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(c2)C(=O)N)CC(=O)[C@H]3Cc4ccc(cc4CN3)C(=O)N,5,Dev-set
CHEMBL1782375,CC(C)[C@@]1(CC[C@H](C1)N2CCC3COCCC23)C(=O)N4CCN(CC4)c5cc(ccn5)C(F)(F)F,5.96,Dev-set
CHEMBL3326784,CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(F)c2)CC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.2,Dev-set
CHEMBL2058831,CC(C)[C@H]1N(CCn2c(Nc3ccc(F)c(Cl)c3)c(nc12)c4ccc(F)cc4)C(=O)CN,4.87,Dev-set
CHEMBL81491,CC(C)(O)c1ccc(cn1)C(CC2=CCC(=O)N=C2)c3ccc(OC(F)F)c(OC4CC4)c3,4.25,Dev-set
CHEMBL2112294,CC(C)(O)c1ccc(cc1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CCC4)c3,4.65,Dev-set
CHEMBL1289218,CC(C)[C@@H](Nc1nc2C=CNC(=O)c2c3cnccc13)C(F)(F)F,5.85,Dev-set
CHEMBL3234873,CC(C)(O)c1ccc(cc1)c2cc(C(=O)N)c(Nc3cccc(CN4CCOCC4)n3)s2,5.85,Dev-set
CHEMBL78439,CC(C)(O)c1ccc(cn1)C(Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3,4.37,Dev-set
CHEMBL417776,CC(C)(O)c1ccc(cn1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC(F)F)c3,4.64,Dev-set
CHEMBL52832,CC(C)(O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,6.34,Dev-set
CHEMBL78806,CC(C)(O)c1ccc(cn1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CCC4)c3,4.6,Dev-set
CHEMBL2180528,CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N2CCC(CC2)c3ccc(Cl)cc3,5.15,Dev-set
CHEMBL3613444,CC(C)[C@@H](CN1CCC(CC1)c2ccccc2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,6.1,Dev-set
CHEMBL2063167,CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C1=O)C(C)C,4.62,Dev-set
CHEMBL228814,CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4,5.32,Dev-set
CHEMBL521566,CC(C)[C@@H]1CCN(CCCOc2ccc(cc2)n3c(nc4cc(F)ccc34)c5ccccn5)C1,7.6,Dev-set
CHEMBL1289097,CC(C)[C@@H](Nc1nc2C=CNC(=O)c2c3cc(F)ccc13)C(F)(F)F,5.46,Dev-set
CHEMBL2325429,CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2,5.8,Dev-set
CHEMBL1834637,CC(C)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,5.21,Dev-set
CHEMBL1224698,CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@@]34C[C@@H]3CN(CC=C)C4,7,Dev-set
CHEMBL1771132,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771124,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5ccc(cc5)C(C)(C)C)C#N,4.52,Dev-set
CHEMBL400236,CC(C)C(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,6.6,Dev-set
CHEMBL3115192,CC(C)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(C(=O)O)c3ccc(Br)cc3,5.63,Dev-set
CHEMBL1771130,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5cccc(C)c5)C#N,4.52,Dev-set
CHEMBL1771128,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5cccc(c5)C(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771129,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@@H](CC4)c5cccc(C)c5)C#N,4.95,Dev-set
CHEMBL1771127,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@@H](CC4)c5cccc(c5)C(F)(F)F)C#N,5.62,Dev-set
CHEMBL1649931,CC(C)C(=O)N1CCc2c(C1)nc(C)n2[C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5cccc(F)c5,4.92,Dev-set
CHEMBL398525,CC(C)C(=O)NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12,6.7,Dev-set
CHEMBL2180017,CC(C)C1=NC(C)(N=C1N)c2cccc(c2)c3cccnc3,4.48,Dev-set
CHEMBL1090793,CC(C)C(N1CCOCC1)C(O)(c2ccccc2)c3ccccc3,4.52,Dev-set
CHEMBL561344,CC(C)C(Cn1ccnc1)NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.68,Dev-set
CHEMBL1480136,CC(C)C(N)COc(c1C)c(C)ccc1,4.45,Dev-set
CHEMBL476954,CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]2CCNC2,4.61,Dev-set
CHEMBL476116,CC(C)C(=O)N(Cc1ccccc1c2ccccc2)[C@H]3CCNC3,5.52,Dev-set
CHEMBL1771126,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5ccc(cc5)C(F)(F)F)C#N,4.52,Dev-set
CHEMBL270387,Cn1c(SCCCN2CCc3ccc4oc(nc4c3CC2)C(F)(F)F)nnc1c5ccccc5,6.6,Dev-set
CHEMBL1256020,N=C(N)NC(=O)c1c(N)nc(c(n1)Cl)N(C)C,4.75,Dev-set
CHEMBL2333633,CC(C)c1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,4.59,Dev-set
CHEMBL1771147,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@]4(C)CN(C(=O)O4)c5ccc(cn5)c6ccccc6OC(F)(F)F)C#N,4.52,Dev-set
CHEMBL1256027,N=C(N)NC(=N)Nc1cc(Cl)ccc1,5.05,Dev-set
CHEMBL1596271,N=S([O-])(=O)Cc1noc(c12)cccc2,4.8,Dev-set
CHEMBL1527769,N=C(N)SCCc1cc(ccc1)CCSC(=N)N,4.7,Dev-set
CHEMBL1200560,N=C(N)N\N=C\c1c(Cl)cccc1Cl,5.85,Dev-set
CHEMBL261592,CC(C)c1c(cn2ncnc(Nc3cnc4[nH]c(C)cc4c3)c12)c5oc(C)nn5,5.18,Dev-set
CHEMBL561396,CC(C)c1c(CNC2CCCC2)nc(c3ncccc3Cl)n1c4ccc(C)nc4,5,Dev-set
CHEMBL1771133,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@H](CC4)c5ccc(Cl)cc5)C#N,4.52,Dev-set
CHEMBL1771125,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@@H](CC4)c5ccc(cc5)C(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771131,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@@H](CC4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771123,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CC[C@@H](CC4)c5ccc(cc5)C(C)(C)C)C#N,4.52,Dev-set
CHEMBL556300,CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(C)n1c3cc(F)cc(F)c3,4.47,Dev-set
CHEMBL561397,CC(C)c1c(CN[C@H]2CC[C@@H](F)C2)nc(c3ncccc3Cl)n1c4ccc(C)nc4,4.82,Dev-set
CHEMBL1770317,CC(C)C1(OC(=O)NC1=O)C2=CC=C(NC2=O)c3ccc4ccccc4c3,4.3,Dev-set
CHEMBL556093,CC(C)c1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.74,Dev-set
CHEMBL550402,CC(C)c1ccccc1C(=O)N(CC2CCCC2)[C@H]3CCNC3,5.63,Dev-set
CHEMBL1771135,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(cn5)C(=C)C)C#N,4.52,Dev-set
CHEMBL1771138,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(cn5)c6ccc(C)s6)C#N,4.9,Dev-set
CHEMBL3237573,CC(C)c1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)ccc1C,6,Dev-set
CHEMBL3237580,CC(C)c1nc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(=O)N)ccc1F,5.1,Dev-set
CHEMBL550401,CC(C)c1ccccc1C(=O)N(C2CCCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL571443,CC(C)c1ccccc1C(=O)N(CC2CC2)[C@H]3CCNC3,4.75,Dev-set
CHEMBL1771145,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@H]4CN(C(=O)O4)c5ccc(cn5)c6ccccc6OC(F)(F)F)C#N,5.45,Dev-set
CHEMBL1771134,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(Cl)cn5)C#N,4.52,Dev-set
CHEMBL1224638,CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@]34CNC[C@H]3C4,6,Dev-set
CHEMBL1771141,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(cn5)c6ccccc6OC(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771136,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(cn5)c6ccccc6C#N)C#N,5.93,Dev-set
CHEMBL1771137,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NCC4CN(C(=O)O4)c5ccc(cn5)c6ccccc6C(=O)N)C#N,4.52,Dev-set
CHEMBL1771144,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@@H]4CN(C(=O)O4)c5ccc(cn5)c6ccccc6OC(F)(F)F)C#N,4.52,Dev-set
CHEMBL1771146,CC(C)c1cc(cc2nc(oc12)c3ccc(cc3)C(=O)NC[C@]4(C)CN(C(=O)O4)c5ccc(cn5)c6ccccc6OC(F)(F)F)C#N,4.52,Dev-set
CHEMBL53089,CC(C)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5,Dev-set
CHEMBL3237572,CC(C)C[C@H](CN)Nc1cc(Nc2cccc(n2)C(C)(C)C)c(nn1)C(=O)N,5.4,Dev-set
CHEMBL1523894,CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C,4.45,Dev-set
CHEMBL2409176,CC(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(=O)C,4.48,Dev-set
CHEMBL540241,CC(C)c1cccc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.3,Dev-set
CHEMBL2180020,CC(C)C1=NC(N=C1N)(c2ccccc2)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL479036,CC(C)C1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.41,Dev-set
CHEMBL1091879,CC(C)C(N1CCOCC1)C(O)(c2cccnc2)c3cccnc3,4.12,Dev-set
CHEMBL1257100,CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](O)[C@H](N)Cc1ccccc1,4.4,Dev-set
CHEMBL2179805,CC(C)c1ccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)cc1C,6.52,Dev-set
CHEMBL3318928,CC(C)c1ccc(nc1)N(C2CC2)C(=O)[C@@H]3C[C@@H](CNC3)C(=O)N[C@H](CC(C)C)COCC,5.15,Dev-set
CHEMBL1649912,CC(C)c1nc(C)nn1[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5,5.37,Dev-set
CHEMBL570781,CC(C)c1ccccc1C(=O)N(C2CCC2)[C@H]3CCNC3,4.72,Dev-set
CHEMBL3237559,CC(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)n1,5.1,Dev-set
CHEMBL1398949,CC(C)c1ccccc1,5.8,Dev-set
CHEMBL1223600,CC(C)c1ccc(CS(=O)(=O)c2ccc(cc2)[C@]34CNC[C@H]3C4)cc1,5.5,Dev-set
CHEMBL2179804,CC(C)c1ccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)cc1,5.96,Dev-set
CHEMBL3219265,CC(=O)Nc1cccc(c1)C2CCN(Cc3ccc(cc3)C(=O)c4nc5ccccc5n4C6CCOCC6)CC2,5.92,Dev-set
CHEMBL483199,CC1=Nc2ccccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL483400,CC1=Nc2cccc(F)c2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL476373,CC1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL519018,CC1=Nc2ccccc2C(=O)N1c3ccc(OC4CCCN(CC4)C5CCCC5)cc3,5.17,Dev-set
CHEMBL517937,CC1=Nc2ccc(F)cc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL479252,CC1=Nc2ccc(F)cc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.6,Dev-set
CHEMBL484946,CC1=Nc2cccc(C)c2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL479242,CC1=Nc2cccc(C)c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.18,Dev-set
CHEMBL464599,CC1=Nc2c(F)cccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL484740,CC1=Nc2ccccc2C(=O)N1c3ccc(OC4CCC(C4)N5CCCC5)cc3,5,Dev-set
CHEMBL572270,CC1=NC2C=C3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCC3=CC2O1,5,Dev-set
CHEMBL458954,CC1=Nc2c(Cl)cccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.48,Dev-set
CHEMBL521022,CC1=Nc2ccccc2C(=O)N1c3ccc(O[C@@H]4CC[C@@H](CC4)N5CCCC5)cc3,5.1,Dev-set
CHEMBL483366,CC1=Nc2ccccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCCC5)cc3,5,Dev-set
CHEMBL485242,CC1=Nc2ccccc2C(=O)N1c3ccc(OC4CCCN(CC4)C5CCC5)cc3,5.14,Dev-set
CHEMBL477356,CC1=Nc2cccc(F)c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL458176,CC1=Nc2cccc(Cl)c2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL3586432,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccccc4n5nccn5,5,Dev-set
CHEMBL3415583,Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)c1,5.8,Dev-set
CHEMBL3415589,Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(=O)N)c1,4.54,Dev-set
CHEMBL3415586,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(=O)N)c1,4.4,Dev-set
CHEMBL1271309,Cc1cc(C)cc(NC(=O)c2cncc(c2)c3ccc(cc3)C#N)c1,4.8,Dev-set
CHEMBL549220,Cc1cc(C(=O)OCC(=O)N)c(C)n1c2ccc(F)cc2,4.48,Dev-set
CHEMBL3586435,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4cc(F)ccc4n5nccn5,5,Dev-set
CHEMBL276711,Cc1cc(C)c(\C=C\2/C(=O)Nc3ccccc23)[nH]1,5.1,Dev-set
CHEMBL476323,CC1=Nc2cccc(c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3)C(F)(F)F,5,Dev-set
CHEMBL468937,Cc1c(CNC2CCCC2)nn(c3ccc(Cl)cc3Cl)c1c4cccnc4,5.54,Dev-set
CHEMBL477363,CC1=Nc2cccc(Cl)c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.09,Dev-set
CHEMBL485543,CC1=Nc2cccc(c2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3)C(F)(F)F,5,Dev-set
CHEMBL3586434,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccc(F)cc4n5nccn5,5,Dev-set
CHEMBL3586433,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4cccc(F)c4n5nccn5,5.22,Dev-set
CHEMBL3586426,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccccc4c5cccs5,5,Dev-set
CHEMBL3586437,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4ccccc4c5ncn[nH]5,5,Dev-set
CHEMBL515150,CC1=Nc2c(F)cccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL492585,Cc1c(CNC2CCCC2)nn(c1c3ccc(Cl)nc3)c4ncccc4Cl,5.57,Dev-set
CHEMBL2171016,Cc1c(Cl)ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)c1Cl,5.4,Dev-set
CHEMBL512827,Cc1c(CNC2CCCC2)nn(c3ccc(Cl)cc3Cl)c1c4ccc(Cl)cc4,7.64,Dev-set
CHEMBL560667,Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1c3cc(F)cc(F)c3,5.02,Dev-set
CHEMBL2441417,Cc1c(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)ccc5C(=O)OCc15,4.89,Dev-set
CHEMBL443090,Cc1c(CCN2CCNCC2)ccc3cc(F)ccc13,5,Dev-set
CHEMBL2158785,Cc1c(Cl)c(ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)C#N,4.8,Dev-set
CHEMBL2158784,Cc1c(Cl)c(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,4.3,Dev-set
CHEMBL484611,CC1=Nc2ncccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL1923117,Cc1c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)cccc1C(F)(F)F,5.2,Dev-set
CHEMBL1945849,CC1=NN(C(=O)C=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2)c5cccc(C)n5,4.52,Dev-set
CHEMBL521327,CC1=Nc2cnccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL576821,Cc1c(CN([C@@H]2CCNC2)S(=O)(=O)C)ccc3cc(F)ccc13,5.8,Dev-set
CHEMBL492396,Cc1c(CNC2CCCC2)nn(c1c3cccnc3)c4ncccc4Cl,4.64,Dev-set
CHEMBL391143,Cc1c(CN(C2CCOCC2)[C@H]3CCNC3)cccc1C(F)(F)F,5.54,Dev-set
CHEMBL2158783,Cc1c(Cl)ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)c1Cl,4.5,Dev-set
CHEMBL2207283,Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4ccc(cc34)S(=O)(=O)C)CC2)c1Cl,4.5,Dev-set
CHEMBL476106,CC1=Nc2cc(F)ccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.22,Dev-set
CHEMBL2425958,CC1=Nc2cc(\C=C\C(=O)NO)ccc2C(=O)N1CCc3ccccc3,5,Dev-set
CHEMBL458359,CC1=Nc2ccc(Cl)cc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.27,Dev-set
CHEMBL464598,CC1=Nc2cc(F)ccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL2180024,CC1=NC(N=C1N)(c2ccc(F)cc2)c3cccc(c3)c4cccnc4,4.48,Dev-set
CHEMBL2180034,CC1=NC(N=C1N)(C2CCCCC2)c3cccc(c3)c4cccnc4,4.54,Dev-set
CHEMBL478616,CC1=Nc2c(C)cccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.8,Dev-set
CHEMBL476322,CC1=Nc2c(cccc2C(F)(F)F)C(=O)N1c3ccc(OCCCN4CCCC4)cc3,6.46,Dev-set
CHEMBL2207672,Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2)c1Cl,4.5,Dev-set
CHEMBL458953,CC1=Nc2cc(Cl)ccc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.41,Dev-set
CHEMBL2207660,Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl,5.7,Dev-set
CHEMBL2207664,Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl,5.3,Dev-set
CHEMBL477364,CC1=Nc2cc(ccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3)C(F)(F)F,5.59,Dev-set
CHEMBL478406,CC1=Nc2ccc(C)cc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL516697,CC1=Nc2cc(F)c(F)cc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL478615,CC1=Nc2cc(C)ccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.17,Dev-set
CHEMBL146,Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,4.95,Dev-set
CHEMBL220704,Cc1cc(C(=O)Nc2ccc(cc2)C(=N)N3CCCC3)n(n1)c4cc5ccccc5cc4C#N,6.1,Dev-set
CHEMBL220705,Cc1cc(C(=O)Nc2ccc(cc2)C(=N)N3CCCC3)n(n1)c4cc5ccccc5cc4C(=O)O,5,Dev-set
CHEMBL221684,Cc1cc(C(=O)Nc2ccc(cc2F)c3ccccc3CN4CCC(CC4)C(=O)O)n(n1)c5cc6ccccc6cc5F,5,Dev-set
CHEMBL384880,Cc1cc(C(=O)Nc2ccc(cc2F)c3ccccc3CN4CCCCC4)n(n1)c5cc6ccccc6cc5F,6,Dev-set
CHEMBL1779547,Cc1c2CCCN3CCC[C@@H](C3)Nc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15,5.47,Dev-set
CHEMBL498042,CC1c2ccc(C#N)c(Oc3cccc(CN4CC[C@@H](NCc5cncn15)C4=O)c3)c2,5.08,Dev-set
CHEMBL3612807,Cc1c2COC(=O)c2ccc1[C@@H](O)CN3CCN(C[C@H](O)c4ccc(cn4)C#N)CC3,4.55,Dev-set
CHEMBL1779536,Cc1c2CCCN3CC[C@H](CNc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15)C3,6.36,Dev-set
CHEMBL1683577,Cc1c(ncn1Cc2cccc(c2)C(F)(F)F)C(=O)Nc3ccn(C)n3,4.54,Dev-set
CHEMBL1814329,Cc1c(nn(c1c2ccc(Cl)cc2)c3ccc(Cl)cc3Cl)C(=O)NC4(CC4)c5noc(n5)C(F)(F)F,4.52,Dev-set
CHEMBL111,Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4,5.32,Dev-set
CHEMBL1203324,Cc1c(O)c(C)c(C)c(c12)OC(C)(CC2)CN3CCN(CC3)c(cc4N5CCCC5)nc(n4)N6CCCC6,5.15,Dev-set
CHEMBL3612927,Cc1c2COC(=O)c2ccc1[C@@H](O)CN3CCN(CC(O)c4cc(c(cn4)C#N)C(F)(F)F)CC3,5,Dev-set
CHEMBL3612924,Cc1c2COC(=O)c2ccc1[C@@H](O)CN3CCN(CC(O)c4cc(C5CC5)c(cn4)C#N)CC3,5,Dev-set
CHEMBL3612923,Cc1c2COC(=O)c2ccc1[C@@H](O)CN3CCN(CC(O)c4ncc(cc4Cl)C#N)CC3,5.24,Dev-set
CHEMBL2165070,Cc1cc(C(=O)N)c(s1)c2cccc(OC(=O)NCCCCCCc3ccccc3)c2,5,Dev-set
CHEMBL1779539,Cc1c2CCCN3C[C@@H](F)C[C@@H]3CNc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15,4.79,Dev-set
CHEMBL567202,CC1(C)CCc2cc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)ccc2O1,4.7,Dev-set
CHEMBL568503,CC1(C)CCc2cc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncn5)ccc2O1,4.95,Dev-set
CHEMBL3394047,CC1(C)CN(CCO1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)cn2,5,Dev-set
CHEMBL3354695,CC1(C)CN(CCO1)c2ccc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cncnc6,4.8,Dev-set
CHEMBL1095499,CC1(C)CC(NC(=O)C2(O)CC2)c3cc(c4ccc(Cl)cc4)c(nc3O1)c5ccc(Cl)cc5Cl,6.52,Dev-set
CHEMBL1950743,CC1(C)CC(=NNC1=O)c2ccc(OC3CCN(CC3)C4CCC4)cc2,4.68,Dev-set
CHEMBL567627,CC1(C)Cc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccnc(N)c5)cccc2O1,4.54,Dev-set
CHEMBL1095159,CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(c3ccc(Cl)cc3)c(nc2O1)c4ccc(Cl)cc4Cl,7.1,Dev-set
CHEMBL1738705,Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15,5.59,Dev-set
CHEMBL1779532,Cc1c2CCCN3CCCC[C@@H]3CNc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15,6.05,Dev-set
CHEMBL1779533,Cc1c2CCCN3CCOC[C@@H]3CNc4cc(ccc4C(=O)N)n2c5CC(C)(C)CC(=O)c15,4.9,Dev-set
CHEMBL123,Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13,4.7,Dev-set
CHEMBL583621,CC1(C)Cc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncc5)cccc2O1,4.52,Dev-set
CHEMBL568523,CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)c2O1,4.36,Dev-set
CHEMBL566324,CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ncccc5N)c2O1,5.38,Dev-set
CHEMBL15192,CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O,4.8,Dev-set
CHEMBL231016,Cc1c(N2CC(C)(CNCCC#N)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.8,Dev-set
CHEMBL308954,Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N,3.8,Dev-set
CHEMBL2177910,Cc1cc(cc(C)n1)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,5.19,Dev-set
CHEMBL3415596,Cc1cc(cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)n1)C(C)(C)O,5.19,Dev-set
CHEMBL239598,CC1CC(CC1C)N2CCN(CC2)C3CCc4ccc(OCc5noc(n5)c6ccc(Cl)cc6)cc34,6.6,Dev-set
CHEMBL3415587,Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(=O)N)c1,5.77,Dev-set
CHEMBL3415585,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CC(F)F)cnc2C(=O)N)c1,5.28,Dev-set
CHEMBL242602,Cc1cc(c2ccc3CCN(CCSc4nnc(c5ccc(F)c(F)c5)n4C)CCc3c2)n(C)n1,6.3,Dev-set
CHEMBL3415590,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(=O)(=O)C)cnc2C(=O)N)c1,4.22,Dev-set
CHEMBL1603264,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc3cc(C)cc(C)c3)c1,5.2,Dev-set
CHEMBL539475,Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5ccccc5)n1,5.55,Dev-set
CHEMBL3586440,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4c(C)cccc4n5nccn5,5.16,Dev-set
CHEMBL3586436,Cc1cc(C)nc(n1)N2C[C@H]3CN(C[C@H]3C2)C(=O)c4c(F)cccc4n5nccn5,5,Dev-set
CHEMBL401728,Cc1cc(c2oc3cc4CCN(CCCSc5nnc(c6ocnc6C)n5C)CCc4cc3n2)n(C)n1,6,Dev-set
CHEMBL272297,Cc1cc(c2oc3ccc4CCN(CCCSc5nnc(c6ocnc6C)n5C)CCc4c3n2)n(C)n1,6.1,Dev-set
CHEMBL1377575,CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O,5.2,Dev-set
CHEMBL3415595,Cc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)n1,5.23,Dev-set
CHEMBL3415591,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(=O)(=O)C)cnc2C(=O)N)c1,4.85,Dev-set
CHEMBL3262357,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc5N=CNC(=O)c35)cccc12,4.52,Dev-set
CHEMBL3262620,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc5N=CNC(=O)c35)cccc12,4.52,Dev-set
CHEMBL1095158,Cc1c[nH]nc1C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,5.28,Dev-set
CHEMBL1673435,CC1C2C(O)CC3(C)C=CC(=O)C(=C3C2OC1=O)C,4,Dev-set
CHEMBL1645462,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn3ncnc(Nc4ccc5c(cnn5Cc6cccc(F)c6)c4)c13,5.4,Dev-set
CHEMBL230916,Cc1c(N2CC(C)(CN)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.95,Dev-set
CHEMBL584,Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C,4.9,Dev-set
CHEMBL3263640,Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6nc[nH]c6n3,4.1,Dev-set
CHEMBL1760324,Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F,5.33,Dev-set
CHEMBL390649,Cc1cc(c2ccc3CCN(CCCSc4nnc(c5ccc(cc5)C(F)(F)F)n4C)CCc3c2)n(C)n1,7.5,Dev-set
CHEMBL245118,Cc1cc(c2ccc3CCN(CCCSc4nnc(c5ccc(F)c(F)c5)n4C)CCc3c2)n(C)n1,6.6,Dev-set
CHEMBL245119,Cc1cc(c2ccc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3c2)n(C)n1,5.6,Dev-set
CHEMBL552196,Cc1c(O)noc1C2CCN(CC2)C(=O)NC3CC3c4ccccc4,4.52,Dev-set
CHEMBL1224142,Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cccc1C(=O)N,5.96,Dev-set
CHEMBL562326,CC1C(Oc2ccccc2S1(=O)=O)c3ccc(OCCCN4CCCC4)cc3,5.89,Dev-set
CHEMBL3262625,Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc5C=CNC(=O)c35)cccc12,5.09,Dev-set
CHEMBL461101,CC1=NN(C(=O)/C/1=N\Nc2cccc(c2O)c3cccc(c3)C(=O)O)c4ccc(C)c(C)c4,2.8,Dev-set
CHEMBL3218885,CC(C)N1CCCC(CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5cccc(Cl)c5)C1,5,Dev-set
CHEMBL3218645,CC(C)N1CCC[C@H](CN2C(=O)c3cc(ccc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.06,Dev-set
CHEMBL1823339,CC(C)N1CCN(CC1)C(=C)N(C)Cc2ccc(cc2)c3ccccc3,5.09,Dev-set
CHEMBL3127672,CC(C)N1CCN(CC1)C(=O)[C@@H]2CC23CCN(CC3)C4CCOCC4,4.48,Dev-set
CHEMBL1957004,CC(C)N1CCC[C@H](CN2C(=Nc3ncc(Oc4ccc(F)cc4)nc3C2=O)C)C1,4.79,Dev-set
CHEMBL3218651,CC(C)N1CCCC(CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5ccc(F)cc5)C1,5,Dev-set
CHEMBL1098766,CC(C)N1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5.9,Dev-set
CHEMBL1956989,CC(C)N1CCC[C@H](CN2C(=Nc3ncc(Oc4ccc(F)cc4)cc3C2=O)C)C1,5.51,Dev-set
CHEMBL3127687,CC(C)N1CCCN(CC1)C(=O)C2CC3(CCN(CC3)C(=O)c4ccccc4)C2,4.48,Dev-set
CHEMBL296979,CC(C)N1CCN(CC1)[C@@H]2CC[C@](CC2)(NC(=O)C(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4,5.9,Dev-set
CHEMBL1956991,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(Cl)cc4F)nc3C2=O)C)C1,5.89,Dev-set
CHEMBL1956996,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)c5cccnc45)nc3C2=O)C)C1,6.89,Dev-set
CHEMBL3124968,CC(C)N1CCN(CC1)C(=O)[C@H]2CC23CCN(CC3)C4CCOCC4,4.48,Dev-set
CHEMBL3127698,CC(C)N1CCN(CC1)C(=O)C2CC23CCN(CC3)C4CCOCC4,4.48,Dev-set
CHEMBL3218646,CC(C)N1CCCC(CN2C(=O)c3sc(cc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.68,Dev-set
CHEMBL1822458,CC(C)N1CCCC1CNC(=O)N2CCC(CC2)c3onc(n3)c4ccc5ccccc5n4,4.77,Dev-set
CHEMBL3218887,CC(C)N1CCCC(CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5cccc(c5)C#N)C1,4.66,Dev-set
CHEMBL2151323,CC(C)Oc1cc(n[nH]1)n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc23,4.49,Dev-set
CHEMBL2403836,CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3,5.58,Dev-set
CHEMBL2151324,CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,4.6,Dev-set
CHEMBL2151322,CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23,4.3,Dev-set
CHEMBL3221493,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(Cl)cn4,4.2,Dev-set
CHEMBL3221502,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.3,Dev-set
CHEMBL3221496,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(F)cn4,4.1,Dev-set
CHEMBL3221499,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccccn4,4,Dev-set
CHEMBL519193,CC(C)NC(=O)C1=CN(c2cccc(c2)c3ccc(cc3)C(=O)C)c4ncccc4C1=O,5.05,Dev-set
CHEMBL1673438,CC(C)Oc1cc(ccc1OC(F)F)C(C2=CCC(=O)N=C2)c3ccc(nc3)C(C)(C)O,4.25,Dev-set
CHEMBL3218652,CC(C)N1CCCC(CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5ccc(cc5)C#N)C1,5.08,Dev-set
CHEMBL3218647,CC(C)N1CCCC(CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.46,Dev-set
CHEMBL2403845,CC(C)Oc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)C4CCNCC4,5.28,Dev-set
CHEMBL457614,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1,5.28,Dev-set
CHEMBL2151321,CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc23,4.49,Dev-set
CHEMBL2403108,CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3,4.34,Dev-set
CHEMBL1956988,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)nc3C2=O)C)C1,5.49,Dev-set
CHEMBL2036777,CC(C)N1CCN[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.25,Dev-set
CHEMBL258177,CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,4.72,Dev-set
CHEMBL3359262,CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)CC(=O)c12,4.64,Dev-set
CHEMBL3359265,CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5nc(C)[nH]c5c4)CC(=O)c12,3.85,Dev-set
CHEMBL256998,CC(C)N1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,4.5,Dev-set
CHEMBL570998,CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(Cl)c3F)CC1,4.7,Dev-set
CHEMBL564108,CC(C)N1CCN(CCN2CCN(C2=O)c3ccc(F)c(c3)C#N)CC1,4.8,Dev-set
CHEMBL258175,CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,5.15,Dev-set
CHEMBL3582335,CC(C)N1N=C(OC1=O)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,4.55,Dev-set
CHEMBL2179707,CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(cc3)C(=O)O)CC2)c4ccccc14,4,Dev-set
CHEMBL219592,CC(C)N1CCN(CC1)C(=O)N2Cc3ccccc3C2,4.71,Dev-set
CHEMBL375571,CC(C)N1CCN(CC1)C(=O)N2CCC(=CC2)c3ccccc3,4.65,Dev-set
CHEMBL3359264,CC(C)n1ncc2CC3(CCN(CC3)C(=O)c4cnc5cc[nH]c5c4)CC(=O)c12,4.54,Dev-set
CHEMBL456172,CC(C)NC(=O)C1=CN(c2cccc(Br)c2)c3ncccc3C1=O,4.5,Dev-set
CHEMBL2036782,CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,4.22,Dev-set
CHEMBL2036775,CC(C)N1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.2,Dev-set
CHEMBL549894,CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(OC(F)(F)F)c3)CC1,5.8,Dev-set
CHEMBL1956992,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc5OCOc5c4)nc3C2=O)C)C1,4.87,Dev-set
CHEMBL3221637,CC(C)N1CCC(CC1)Oc2ccc(cc2)C3(CCOCC3)C(=O)N,4.4,Dev-set
CHEMBL1957012,CC(C)N1CCC[C@H](CN2C(=Nc3cnc(Oc4cccc5cccnc45)cc3C2=O)C)C1,4.6,Dev-set
CHEMBL1956990,CC(C)N1CCC[C@H](CN2C(=Nc3ncc(Oc4ccc(Br)cc4F)cc3C2=O)C)C1,5.89,Dev-set
CHEMBL272478,CC(C)N1Cc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2C1=O,5.4,Dev-set
CHEMBL243001,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)cc3C2=O)C)C1,5.79,Dev-set
CHEMBL2036758,CC(C)N1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.89,Dev-set
CHEMBL270852,CC(C)N1Cc2cc3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2C1=O,5.4,Dev-set
CHEMBL1956998,CC(C)N1CCC[C@H](CN2C(=Nc3cnc(Oc4ccc(F)cc4)cc3C2=O)C)C1,5.89,Dev-set
CHEMBL1957001,CC(C)N1CCC[C@H](CN2C(=Nc3cnc(Oc4ccc5ncsc5c4)cc3C2=O)C)C1,5.62,Dev-set
CHEMBL571456,CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(c3)C#N)CC1,4.9,Dev-set
CHEMBL560715,CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(Cl)c3)CC1,5.2,Dev-set
CHEMBL1957005,CC(C)N1CCC[C@H](CN2C(=Nc3ncc(Oc4ccc(Cl)cc4F)nc3C2=O)C)C1,4.48,Dev-set
CHEMBL1957008,CC(C)N1CCC[C@H](CN2C(=Nc3ncc(Oc4ccc(F)c5cccnc45)nc3C2=O)C)C1,4.48,Dev-set
CHEMBL1956999,CC(C)N1CCC[C@H](CN2C(=Nc3cnc(Oc4ccc(Cl)cc4F)cc3C2=O)C)C1,6.89,Dev-set
CHEMBL1957002,CC(C)N1CCC[C@H](CN2C(=Nc3cnc(Oc4ccc(F)c5cccnc45)cc3C2=O)C)C1,5.02,Dev-set
CHEMBL2403849,CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3,5.47,Dev-set
CHEMBL3221500,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccccn4,4.2,Dev-set
CHEMBL3289444,CC(C)OC(=O)N1CCC(C)(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1,5.56,Dev-set
CHEMBL3221489,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(C)cn4,4,Dev-set
CHEMBL3221497,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(F)cn4,4.6,Dev-set
CHEMBL1691,CC(C)NCC(O)COc(cc1)ccc1CCOCC2CC2,4.45,Dev-set
CHEMBL1761688,CC(C)NCc1c(onc1C(=O)N[C@@H]2CCC[C@H](O)C2)c3ccc(cc3)C(F)(F)F,5.2,Dev-set
CHEMBL494230,CC(C)NCc1nn(c(c1C)c2ccc(Cl)cc2)c3ccc(Cl)cc3Cl,7.64,Dev-set
CHEMBL1784517,CC(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7cccc(F)c7)c(Cl)cc1F,4.89,Dev-set
CHEMBL2021970,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1,4,Dev-set
CHEMBL3221494,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4,4.8,Dev-set
CHEMBL2024395,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1,4,Dev-set
CHEMBL1241998,CC(C)NC(=O)c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.6,Dev-set
CHEMBL3221488,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4,4.5,Dev-set
CHEMBL3217794,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4cnc(C)cn4,4,Dev-set
CHEMBL3221503,CC(C)OC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.9,Dev-set
CHEMBL1775179,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C,5.52,Dev-set
CHEMBL601221,CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCN5CCOCC5)cc4,4.52,Dev-set
CHEMBL2012178,Cc1c(C)n(Cc2ccccc2)c3ncnc(OC4CCN(Cc5cscn5)CC4)c13,6.29,Dev-set
CHEMBL1945848,CC1=NN(C(=O)C=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2)c5ccccn5,4.52,Dev-set
CHEMBL1212957,Cc1c(cc(c2cccnc2)n1C)C(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4Cl,5.17,Dev-set
CHEMBL1366408,Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12,4.1,Dev-set
CHEMBL487063,CC1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCCC4)cc3,5.07,Dev-set
CHEMBL476579,CC1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCCCC4)cc3,5.18,Dev-set
CHEMBL483194,CC1=Nc2cccnc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL484610,CC1=Nc2ccncc2C(=O)N1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL589766,CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4,4.52,Dev-set
CHEMBL3577447,CC12C(C)(C)C(CC2)C(C1)NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C(=O)O)CCCCN,4.52,Dev-set
CHEMBL601873,CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4,5.24,Dev-set
CHEMBL672,CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2,5.05,Dev-set
CHEMBL1945845,CC1=NNC(=O)C=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2,5.15,Dev-set
CHEMBL1086754,Cc1c(cc(c2ccccc2)n1C)C(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4Cl,6.85,Dev-set
CHEMBL1526543,CC12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CCC5(C)[C@H]4CC[C@@]5(O)C#C,5.8,Dev-set
CHEMBL1945850,CC1=NN(C(=O)C=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2)c5ncccc5C,4.52,Dev-set
CHEMBL2021975,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1,4,Dev-set
CHEMBL2048871,CC(C)Oc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,4.52,Dev-set
CHEMBL1173635,CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3F)C#N)S(=O)(=O)C,5.48,Dev-set
CHEMBL559386,CC(C)Oc1cccc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.4,Dev-set
CHEMBL1682748,CC(C)Oc1ccc(F)cc1c2ccc(nc2)N3CCC(CNC(=O)c4ccc(cc4)c5oc6c(cc(cc6n5)C#N)C(C)C)CC3,7.25,Dev-set
CHEMBL3219116,CC(C)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4ccn(C)n4,4.57,Dev-set
CHEMBL1771139,CC(C)Oc1ccc(C)cc1c2ccc(nc2)N3CC(CNC(=O)c4ccc(cc4)c5oc6c(cc(cc6n5)C#N)C(C)C)OC3=O,4.52,Dev-set
CHEMBL1836172,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3ccc4CCN(CCc4c3)C(CO)CO,4.75,Dev-set
CHEMBL1836171,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3ccc4CN(CC(=O)N[C@@H](C)CO)CCc4c3C,5,Dev-set
CHEMBL2403843,CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3,5.96,Dev-set
CHEMBL1771143,CC(C)Oc1ccc(F)cc1c2ccc(nc2)N3C[C@H](CNC(=O)c4ccc(cc4)c5oc6c(cc(cc6n5)C#N)C(C)C)OC3=O,4.52,Dev-set
CHEMBL2403842,CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3,4.61,Dev-set
CHEMBL64119,CC(C)Oc1c(nccc1)N(C)C2CCN(CC2)Cc3ccccc3,5.2,Dev-set
CHEMBL1771142,CC(C)Oc1ccc(F)cc1c2ccc(nc2)N3C[C@@H](CNC(=O)c4ccc(cc4)c5oc6c(cc(cc6n5)C#N)C(C)C)OC3=O,4.52,Dev-set
CHEMBL3218914,CC(C)Oc1cccc(c1)n2cc3N=C(N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2)c6cccnc6C,5.17,Dev-set
CHEMBL1771140,CC(C)Oc1ccc(F)cc1c2ccc(nc2)N3CC(CNC(=O)c4ccc(cc4)c5oc6c(cc(cc6n5)C#N)C(C)C)OC3=O,4.52,Dev-set
CHEMBL2204251,CC(C)Oc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.95,Dev-set
CHEMBL1836212,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4CN(CCOc34)C(CO)CO,5.17,Dev-set
CHEMBL1358662,CC(C)NC[C@@H](O)COc1cccc(c12)cccc2,4.95,Dev-set
CHEMBL2024400,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1,4,Dev-set
CHEMBL1700,CC(C)NCC(O)c1ccc(cc1)NS(=O)(=O)C,5.1,Dev-set
CHEMBL1201153,CC(C)NC(CC)C(O)c1cc(O)c(O)cc1,4.85,Dev-set
CHEMBL484753,CC(C)NC(=O)C1=CN(c2cccc(c2)c3ccc(cc3)S(=O)(=O)C)c4ncccc4C1=O,4.64,Dev-set
CHEMBL464804,CC(C)NC(=O)C1=CN(c2cccc(c2)c3cccc(c3)C(=O)C)c4ncccc4C1=O,5.16,Dev-set
CHEMBL456173,CC(C)NC(=O)C1=CN(c2ccccc2)c3ncccc3C1=O,4.15,Dev-set
CHEMBL2031870,CC(C)NC(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,5.21,Dev-set
CHEMBL1836215,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3ccc4CN(CCc4c3C)C(CO)CO,4.89,Dev-set
CHEMBL1256784,CC(C)NC(C)C(O)COc(c(c12)CCC1)ccc2C,4.85,Dev-set
CHEMBL1836213,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cnc4CN(CCc4c3C)C(CO)CO,4.9,Dev-set
CHEMBL1836214,CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3ccc4CN(CCc4c3)C(CO)CO,4.7,Dev-set
CHEMBL2024389,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1,4.58,Dev-set
CHEMBL1449018,CC(C)Nc1ccc(Nc2ccccc2)cc1,4.8,Dev-set
CHEMBL1255865,CC(C)NC(C)Cc1ccc(I)cc1,5.05,Dev-set
CHEMBL2024384,CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1,4,Dev-set
CHEMBL529445,CC1(C)CC(CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1,5.08,Dev-set
CHEMBL493678,CC(C)(C)CCN1CCC(CNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1,5.74,Dev-set
CHEMBL488468,CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.71,Dev-set
CHEMBL1672351,CC(C)(C)Cc1c[nH]c(n1)C(C)(O)Cc2ccc(cc2)c3ccc(F)cn3,5.2,Dev-set
CHEMBL1224094,CC(C)(C)CCC1(CCCN1)C(=O)c2ccc3[nH]ncc3c2,5,Dev-set
CHEMBL1672352,CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(cc2)c3ccc(F)cn3)n1,5.4,Dev-set
CHEMBL3237571,CC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)n1,5.9,Dev-set
CHEMBL493677,CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1,5.39,Dev-set
CHEMBL493060,CC(C)(C)CCN1CCC(CNC(=O)C2(CCCCC2)c3ccc(F)cc3)CC1,5.43,Dev-set
CHEMBL2031984,CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc(c1O)C(C)(C)C,6.06,Dev-set
CHEMBL590947,CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2cc(Cl)ccc2O,5.2,Dev-set
CHEMBL2031976,CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NCC2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4,5.55,Dev-set
CHEMBL2031962,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2,6.6,Dev-set
CHEMBL3354690,CC(C)(C)CCc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,6.4,Dev-set
CHEMBL521833,CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1,5.52,Dev-set
CHEMBL2031961,CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc(c1O)C(C)(C)C,7,Dev-set
CHEMBL2031985,CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc(c1)C(C)(C)C,6.34,Dev-set
CHEMBL2070942,CC(C)(C)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,5.2,Dev-set
CHEMBL2347992,CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCCS(=O)(=O)C)c4cc(F)ccc34,5.7,Dev-set
CHEMBL2158301,CC(C)(N)C(=O)N1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL3354700,CC(C)(COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5)C#N,4.9,Dev-set
CHEMBL1822301,CC(C)(CNC(=O)N1CCC(CC1)c2onc(n2)c3ccc4ccccc4n3)N5CCOCC5,4.55,Dev-set
CHEMBL3354699,CC(C)(F)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,5.3,Dev-set
CHEMBL1671901,CC(C)(CN1CCC(=C2c3ccc(F)cc3COc4ccccc24)CC1)C(=O)O,5,Dev-set
CHEMBL1800776,CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc3ccc(Cl)c(F)c3)c4ccc(F)cc4,5.25,Dev-set
CHEMBL3354716,CC(C)(F)COc1cc(F)c2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,4.8,Dev-set
CHEMBL221753,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2,6.96,Dev-set
CHEMBL39763,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,4.45,Dev-set
CHEMBL198387,CC(C)(C)C1CCC2(CC1)CCN(C(=O)N2Cc3ccc(cc3)C(=O)Nc4nn[nH]n4)c5ccc(OC(F)(F)F)cc5,5.27,Dev-set
CHEMBL299590,CC(C)(C)c1ccc2c(ccn2c3ccc(F)cc3)c1,5,Dev-set
CHEMBL493467,CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5,Dev-set
CHEMBL3354952,CC(C)(CO)NC(=O)c1nn(c2[C@@H]3C[C@@H]3Cc12)c4ccc(F)cc4F,3,Dev-set
CHEMBL1223034,CC(C)(C)c1nnc(s1)c2nn(c3ccc(Cl)cc3Cl)c(c2Cn4cncn4)c5ccc(Br)cc5,5,Dev-set
CHEMBL1223259,CC(C)(C)c1nnc(s1)c2nn(c3ccccc3Cl)c(c2Cn4cncn4)c5ccc(Br)cc5,4.98,Dev-set
CHEMBL2031969,CC(C)(C)c1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc(c1)C(C)(C)C,7,Dev-set
CHEMBL2347989,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCCS(=O)(=O)C)c4cc(F)ccc34,5,Dev-set
CHEMBL2347420,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCCS(=O)(=O)C)c4ccc(OC(F)F)cc34,6.37,Dev-set
CHEMBL2347996,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34,5.39,Dev-set
CHEMBL2347994,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C4CCNCC4)c5cc(F)ccc35,5.52,Dev-set
CHEMBL2347407,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3n[nH]c4c(cccc34)C(C)(C)O,5.7,Dev-set
CHEMBL3359749,CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,5.5,Dev-set
CHEMBL2347417,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCCN4CC(C4)C#N)c5ccc(OC(F)F)cc35,6.38,Dev-set
CHEMBL2347418,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCCN4CCOCC4)c5ccc(OC(F)F)cc35,5.84,Dev-set
CHEMBL3092631,CC(C)(C)CN1CCC(CC1)c2ccccc2Oc3ncccc3NC(=O)Nc4ccc(OC(F)(F)F)cc4,5.34,Dev-set
CHEMBL471757,CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,4.15,Dev-set
CHEMBL493679,CC(C)(C)CCN1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)CC1,5.98,Dev-set
CHEMBL493680,CC(C)(C)CCN1CCC(CNC(=O)c2cccc(Cl)c2)CC1,5.32,Dev-set
CHEMBL2347991,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCC(O)CO)c4cc(F)ccc34,5.52,Dev-set
CHEMBL2347988,CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34,5.38,Dev-set
CHEMBL486247,CC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.65,Dev-set
CHEMBL1080790,CC(C)(C)CN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,4.77,Dev-set
CHEMBL3359747,CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,5,Dev-set
CHEMBL441472,CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c3ncccc3Cl)cc1,6,Dev-set
CHEMBL1890780,CC(C)(C)c1ccc(OCC2CO2)cc1,4.9,Dev-set
CHEMBL2031975,CC(C)(C)c1ccc(cc1)C(=O)NCC2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4,6.09,Dev-set
CHEMBL17157,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,6.67,Dev-set
CHEMBL305660,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,6.48,Dev-set
CHEMBL2031999,CC(C)(C)c1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc(c1O)C(C)(C)C,8,Dev-set
CHEMBL2179806,CC(C)(C)c1ccc(CNC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)cc1,5.74,Dev-set
CHEMBL1313991,CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1,4.8,Dev-set
CHEMBL2380648,CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)N[C@@H]4C5CC6CC4C[C@@](C6)(C5)C(=O)N)c7ccccc37,5,Dev-set
CHEMBL3359261,CC(C)(C)n1ncc2CC3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)CC(=O)c12,4.68,Dev-set
CHEMBL3359750,CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,5.4,Dev-set
CHEMBL3359748,CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5,5,Dev-set
CHEMBL564298,CC(C)(C)c1ccc(cc1)N2CCN(CCN3Cc4ccccc4C3)C2=O,6,Dev-set
CHEMBL270299,CC(C)(C)c1ccc(cc1)S(=O)(=O)\C=C\C#N,4.45,Dev-set
CHEMBL2419601,CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)CC(=O)c2n1,4.47,Dev-set
CHEMBL334491,CC(C)(C)N1CCC(CC1)(c2ccccc2)c3ccccc3,6.07,Dev-set
CHEMBL2164361,CC(C)(Cc1ccccn1)N2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O,5.37,Dev-set
CHEMBL258558,CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3,4.55,Dev-set
CHEMBL572163,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3ccc(CCC(=O)O)cc3,7.41,Dev-set
CHEMBL3092198,CC(C)(C1CCN(CC1)C(=O)c2cc(F)ccc2S(=O)(=O)C)S(=O)(=O)c3cccc(c3)C(F)(F)F,5,Dev-set
CHEMBL418971,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,4.5,Dev-set
CHEMBL3358937,CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N3CCOCC3)C(F)(F)F)c4ccccc4S(=O)(=O)C,4.7,Dev-set
CHEMBL2325703,CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C,4.48,Dev-set
CHEMBL570593,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3ccc(CCC(=O)O)cc3C#N,7.49,Dev-set
CHEMBL3092197,CC(C)(C1CCN(CC1)C(=O)c2ccc(cc2OC(F)(F)F)S(=O)(=O)C)S(=O)(=O)c3cccc(c3)C(F)(F)F,5,Dev-set
CHEMBL2337977,CC(C)(C)NC(=O)NCCN1CC(C1)NC(=O)c2cc(Cl)cc(Cl)c2,4.89,Dev-set
CHEMBL2337980,CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,4.48,Dev-set
CHEMBL2338409,CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1,5.24,Dev-set
CHEMBL1834717,CC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4ccc5OCOc5c4)c6cc(ccc16)C(F)(F)F,5.33,Dev-set
CHEMBL2337981,CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,4.48,Dev-set
CHEMBL194805,CC(C)(c1ccccc1)c2ccc(O)cc2,4.55,Dev-set
CHEMBL2337979,CC(C)(C)NC(=O)NCCN1CCCC(C1)NC(=O)c2cc(Cl)cc(Cl)c2,5.39,Dev-set
CHEMBL2338406,CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,4.89,Dev-set
CHEMBL98553,CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc2ccc(cc2)C#N)[C@H]3CCN(Cc4ccccc4)C3=O,6.96,Dev-set
CHEMBL269352,CC(=O)Nc1cccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)c1,4.2,Dev-set
CHEMBL1813048,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C,5,Dev-set
CHEMBL1813050,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)Oc4ccc(OC(F)(F)F)cc4)c1C,5.59,Dev-set
CHEMBL1632206,CC(=O)Nc1cccc(CCN2CCN(CC2)c3cccc4nc(C)ccc34)c1,5.4,Dev-set
CHEMBL1813042,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(cc4)C(F)(F)F)c1C,5,Dev-set
CHEMBL209821,CC(=O)Nc1cccc(c1)N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2,5.42,Dev-set
CHEMBL1813015,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCc4ccccc4C3)c1,5.42,Dev-set
CHEMBL1813043,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(C)cc4)c1C,5.71,Dev-set
CHEMBL1818300,CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](CNC(=O)c2cc(nc3ccccc23)N4CCC(CCN5CC(O)C5)CC4)CC1,4.48,Dev-set
CHEMBL522843,CC(C)(C)OCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,5.9,Dev-set
CHEMBL1779710,CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F,4.1,Dev-set
CHEMBL2164374,CC(C)(C)OC(=O)N1CCC(CC1)N2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O,4.85,Dev-set
CHEMBL2042321,CC(C)(C)Oc1cccc2nc(N)nc(N)c12,4.69,Dev-set
CHEMBL1813049,CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)Oc4ccc(cc4)C(F)(F)F)c1C,5.39,Dev-set
CHEMBL184450,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,4.4,Dev-set
CHEMBL2204252,CC(C)(C)Oc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.26,Dev-set
CHEMBL2337978,CC(C)(C)NC(=O)NCCN1CCC(C1)NC(=O)c2cc(Cl)cc(Cl)c2,5.18,Dev-set
CHEMBL401608,CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cc(Cl)ncn3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.73,Dev-set
CHEMBL3355987,CC(C)(O)[C@@H]1CC[C@H](CC1)Nc2ccn3ncc(c4cccc(Cl)c4)c3n2,4.52,Dev-set
CHEMBL402624,CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cccc(c3)C(=O)O)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,4.71,Dev-set
CHEMBL1270269,CC(C)(NCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F)C(=O)N,5.5,Dev-set
CHEMBL3355552,CC(C)(O)[C@@H]1CC[C@H](CC1)Nc2ccn3ncc(c4cccc(c4)C(F)(F)F)c3n2,4.52,Dev-set
CHEMBL1316314,CC(C)(NC(=O)CBr)C1CCC[C@](C)(C1)NCC(O)COc2ccccc2CC=C,5.85,Dev-set
CHEMBL3354691,CC(C)(O)C#Cc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,4.9,Dev-set
CHEMBL429849,CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3cncnc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.07,Dev-set
CHEMBL1240967,CC(C)(Cc1cccc(CC(=O)NCc2cccc(c2)c3ccc(O)cc3)c1)NC[C@H](O)c4ccc(O)c(NS(=O)(=O)C)c4,5,Dev-set
CHEMBL379238,CC(C)(CCCN1CCCC(C1)c2ocnc2)S(=O)(=O)c3ccccc3,5.1,Dev-set
CHEMBL202780,CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c3ccccc3,5.4,Dev-set
CHEMBL382741,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3ccccc3C#N,8.49,Dev-set
CHEMBL204269,CC(C)(CCCN1CCCC(C1)c2ccccc2)S(=O)(=O)c3ccccc3,5.3,Dev-set
CHEMBL428602,CC(C)(O)[C@@]1(CC[C@H](C1)N2CCC(CC2)c3ccc(F)cc3)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,7.27,Dev-set
CHEMBL203045,CC(C)(CN)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F,5.66,Dev-set
CHEMBL380511,CC(C)(CCCN1CCCC(C1)C(F)(F)F)S(=O)(=O)c2ccccc2,5.3,Dev-set
CHEMBL1800137,CC(C)(N)C(=O)N1CCn2c(C1)nc(c3ccc(F)cc3)c2Nc4ccc(F)cc4,5.4,Dev-set
CHEMBL2338405,CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,5.8,Dev-set
CHEMBL1808617,CC(C)(C)OC(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1,4.52,Dev-set
CHEMBL147806,CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,5.12,Dev-set
CHEMBL2338400,CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,4.48,Dev-set
CHEMBL2164375,CC(C)(C)OC(=O)N1CC(C1)N2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O,4.96,Dev-set
CHEMBL2338407,CC(C)(C)NC(=O)NCCN1CCCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1,5.28,Dev-set
CHEMBL3581790,CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NCCCNc2nc3ccccc3[nH]2,4.3,Dev-set
CHEMBL1084402,CC(C)(C)NCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,5.96,Dev-set
CHEMBL1800772,CC(C)(N)C(=O)N1CCn2c(C1)nc(c3ccc(F)cc3)c2Nc4ccc(Cl)cc4,5.64,Dev-set
CHEMBL205993,CC(C)(N1CCC(C1)(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)c5ccccc5)C(=O)O,5,Dev-set
CHEMBL1800768,CC(C)(N)C(=O)N1CCn2c(C1)nc(c3cccc(F)c3)c2Nc4ccc(F)cc4,5.24,Dev-set
CHEMBL1800774,CC(C)(N)C(=O)N1CCn2c(C1)nc(c2Nc3ccc(F)c(F)c3)c4ccc(F)cc4,5.32,Dev-set
CHEMBL1258846,CC(C)(N1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N)c4ccccc4,8.33,Dev-set
CHEMBL2338408,CC(C)(C)NC(=O)NCCN1CCOC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1,4.48,Dev-set
CHEMBL1814331,CC(C)(NC(=O)c1nn(c2ccc(Cl)cc2Cl)c(c1CO)c3ccc(Cl)cc3)c4noc(n4)C(F)(F)F,4.52,Dev-set
CHEMBL2058837,CC(C)(N)C(=O)N1CCn2c(Nc3ccc(F)cc3)c(nc2C1(C)C)c4ccc(F)cc4,4.66,Dev-set
CHEMBL488294,CC(C)(C)CCN1CCC(CNC(=O)Nc2cccc(Cl)c2)(CC1)c3ccccc3,7.06,Dev-set
CHEMBL375019,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CC(=O)NCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,5.1,Dev-set
CHEMBL415005,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CCC(=O)NCCCCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,7.7,Dev-set
CHEMBL226704,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CCCCCC(=O)NCCCCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,8,Dev-set
CHEMBL227000,CC1(C)C2=C3CC4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CC(=O)NCCCCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,6.51,Dev-set
CHEMBL1094839,CC1(C)C[C@@H](NC(=O)c2ccccc2O)c3cc(c4ccc(Cl)cc4)c(nc3O1)c5ccc(Cl)cc5Cl,4.52,Dev-set
CHEMBL1095554,CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c4cc(c5ccc(Cl)cc5)c(nc4O1)c6ccc(Cl)cc6Cl,6.2,Dev-set
CHEMBL563563,CC1(C)C[C@@H]2C[C@@](C)(CN2CCN3CCN(C3=O)c4cccc(Cl)c4)C1,5.9,Dev-set
CHEMBL1094840,CC1(C)C[C@@H](NC(=O)c2ccccc2N)c3cc(c4ccc(Cl)cc4)c(nc3O1)c5ccc(Cl)cc5Cl,4.52,Dev-set
CHEMBL1136,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC,4.4,Dev-set
CHEMBL583093,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C4CN(C4)[C@H](C)c5ccnc6ncccc56)C(=O)O[C@]13C,4.37,Dev-set
CHEMBL583299,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C4CN(Cc5c(O)cnc6cccnc56)C4)C(=O)O[C@]13C,4.17,Dev-set
CHEMBL583298,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C4CN(Cc5c(O)cnc6ncccc56)C4)C(=O)O[C@]13C,3.85,Dev-set
CHEMBL488653,CC1(C)C[C@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1,5.3,Dev-set
CHEMBL226743,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CC(=O)NCCCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,7.9,Dev-set
CHEMBL390302,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CC(=O)NCCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,7.7,Dev-set
CHEMBL227169,CC1(C)C2=C3C=C4C(CC[N+]5=C4C(C)(C)c6cc(ccc56)S(=O)(=O)[O-])OC3CCN2c7ccc(CC(=O)NCCCN(CCOc8ccc(NS(=O)(=O)C)cc8)CCc9ccc(NS(=O)(=O)C)cc9)cc17,6.8,Dev-set
CHEMBL1097795,CC1(C)C[C@@H](NC(=O)c2cccc3[nH]ncc23)c4cc(c5ccc(Cl)cc5)c(nc4O1)c6ccc(Cl)cc6Cl,4.52,Dev-set
CHEMBL267777,CC1=C(CCN2CCC(=C(c3ccc(F)cc3)c4ccc(F)cc4)CC2)C(=O)N5C=CSC5=N1,7.15,Dev-set
CHEMBL398612,Cc1[nH]nc2c3cc(C4CCCCC4)c(cc3N(C[C@H](F)CN)C(=O)c12)C5CCCCC5,4.88,Dev-set
CHEMBL1089700,Cc1[nH]c2ccccc2c1CCN3CCCC3c4ccc(\C=C\C(=O)NO)cc4,4.71,Dev-set
CHEMBL2385102,CC1=C(C)c2ccc(OCCCCN3CCC(CC3)c4noc5cc(F)ccc45)cc2OC1=O,6.71,Dev-set
CHEMBL1089344,Cc1[nH]c2ccccc2c1C3CCN(Cc4ccc(\C=C\C(=O)NO)cc4)C3,4.87,Dev-set
CHEMBL1808625,Cc1[nH]c2ccccc2c1CC(=O)N3Cc4ccc(\C=C\C(=O)NO)cc4C3,4.52,Dev-set
CHEMBL250481,Cc1[nH]nc2c3cc(C4CCCCC4)c(cc3N(CCCN)C(=O)c12)C5CCCCC5,5.28,Dev-set
CHEMBL1093362,Cc1[nH]c2ccccc2c1CCN3CCc4ccc(\C=C\C(=O)NO)cc4C3,5.57,Dev-set
CHEMBL1097841,CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c3cc(c4ccc(Cl)cc4)c(nc3O1)c5ccc(Cl)cc5Cl,6.42,Dev-set
CHEMBL1097840,CC1(C)C[C@@H](NC(=O)c2n[nH]c3CCCc23)c4cc(c5ccc(Cl)cc5)c(nc4O1)c6ccc(Cl)cc6Cl,4.52,Dev-set
CHEMBL1095553,CC1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)c4cc(c5ccc(Cl)cc5)c(nc4O1)c6ccc(Cl)cc6Cl,5.34,Dev-set
CHEMBL1095211,CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(c3ccc(Cl)cc3)c(nc2O1)c4ccc(Cl)cc4Cl,4.52,Dev-set
CHEMBL1095476,Cc1[nH]nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5)c1C,5.06,Dev-set
CHEMBL1089301,Cc1[nH]c2ccccc2c1CCN3CCc4ccc(\C=C\C(=O)NO)cc4CC3,5.49,Dev-set
CHEMBL3650848,CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]4(COC(=N4)N)C15CC5,5.49,Dev-set
CHEMBL1110,Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C,5.64,Dev-set
CHEMBL290242,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,3.5,Dev-set
CHEMBL3703281,CC1(C)Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cccnc5F,5,Dev-set
CHEMBL3703253,CC1(C)Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL3703256,CC1(C)Oc2ccc(cc2C3(CSC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL3650846,CC1(C)Oc2ccc(NC(=O)c3ccc(Br)cn3)cc2[C@@]4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL2057225,CC1(C)N(CCn2c(Nc3ccc(F)c(F)c3)c(nc12)c4ccc(F)cc4)C(=O)CN,4.52,Dev-set
CHEMBL460491,CC1(C)CN2C(=CSC2=N1)CS\C(=N/C3CCCCC3)\NC4CCCCC4,4.88,Dev-set
CHEMBL579072,CC1(C)Oc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)cccc2C1(F)F,4.51,Dev-set
CHEMBL2431809,CC1(C)N(CCn2c(Nc3ccc(Cl)cc3)c(nc12)c4ccc(F)cc4)C(=O)CN,5.14,Dev-set
CHEMBL1097456,CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(c3ccc(Cl)cc3)c(nc2O1)c4ccc(Cl)cc4Cl,5.61,Dev-set
CHEMBL1083025,CC1(C)CC(NC(=O)CCO)c2cc(c3ccc(Cl)cc3)c(nc2O1)c4ccc(Cl)cc4Cl,6.42,Dev-set
CHEMBL3582240,CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C7CCCCC7)C3=O)C#N,4.4,Dev-set
CHEMBL566543,CC1(C)Cc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)cccc2O1,4.89,Dev-set
CHEMBL568522,CC1(C)Oc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccnc(N)c5)cccc2C=C1,4.4,Dev-set
CHEMBL3703210,CC1(C)Oc2ccc(Br)cc2C3(COC(=N3)N)C14COC4,5,Dev-set
CHEMBL3703246,CC1(C)Oc2ccc(Br)cc2C3(CSC(=N3)N)C14COC4,5,Dev-set
CHEMBL3650786,CC1(C)Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cc(Cl)cnc5F,6,Dev-set
CHEMBL2071098,CC1(C)COCc2sc(nc12)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,4,Dev-set
CHEMBL411,CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2,4.35,Dev-set
CHEMBL1671890,CC\N=C(\N1CCCc2cc(ccc12)C3=NNC(=O)SC3C)/c4ccc(OC)c(OC)c4,5.18,Dev-set
CHEMBL562833,CC1(C)[C@@H]2CC[C@]13CCN(CCN4CCN(C4=O)c5cccc(Cl)c5)C3C2,6.1,Dev-set
CHEMBL488817,CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1,5.54,Dev-set
CHEMBL1778052,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(C[C@H](C)O2)OC)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C(C)C)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O,4.52,Dev-set
CHEMBL1741,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,4.23,Dev-set
CHEMBL583090,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C4CN(Cc5ccnc6cccnc56)C4)C(=O)O[C@]13C,3.71,Dev-set
CHEMBL532,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,7.41,Dev-set
CHEMBL2058833,CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)c4ccc(F)cc4)C(=O)CN,4.87,Dev-set
CHEMBL2058843,CC1(C)NC(=O)Cn2c(Nc3ccc(F)c(Cl)c3)c(nc12)c4ccc(F)cc4,4.52,Dev-set
CHEMBL1935594,CC1(C)NCCc2c1oc3cc(ccc23)S(=O)(=O)c4cccc(F)c4,6,Dev-set
CHEMBL3099716,CC1(C)OC(=O)N([C@@H]2CC[C@H](CC2)c3cnc(N)c(c3)c4ncccn4)[C@H]1c5ccccc5,4.96,Dev-set
CHEMBL583091,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C4CN(Cc5ccnc6ncccc56)C4)C(=O)O[C@]13C,4.1,Dev-set
CHEMBL195515,CC\C(=C(/c1ccc(O)cc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,4,Dev-set
CHEMBL33899,CC\C(=C(/c1ccccc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,4.48,Dev-set
CHEMBL10041,CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccc(O)cc3,4.65,Dev-set
CHEMBL1086626,Cc1[nH]c(cc1C(=O)NCCCN2CCN(CC2)c3cccc(Cl)c3Cl)c4ccccc4,7,Dev-set
CHEMBL2380445,CC1(SCCC(=N1)N)c2cccc(c2)c3cncnc3,4.48,Dev-set
CHEMBL2380461,CC1(Oc2ccccc2C(=N1)N)c3cccc(c3)c4cncnc4,5.24,Dev-set
CHEMBL2207655,CC1(O)CN(C1)S(=O)(=O)c2ccc3C(=CNC(=O)c3c2)C(=O)NC[C@@H](O)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,5.5,Dev-set
CHEMBL2380442,CC1(Sc2ccccc2C(=N1)N)c3cccc(c3)c4cncnc4,5.22,Dev-set
CHEMBL386369,CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3[C@H](CC[C@H]3C#N)C#C,4.35,Dev-set
CHEMBL3359763,CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F,5,Dev-set
CHEMBL2380444,CC1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3,5.21,Dev-set
CHEMBL1935596,CC1(NCCc2c1oc3cc(ccc23)S(=O)(=O)c4cccc(F)c4)C(F)(F)F,4.52,Dev-set
CHEMBL3650821,CC1(C)Oc2ccc(NC(=O)c3ncc(Br)cn3)cc2C4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL3650849,CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]4(COC(=N4)N)C15CC5,5,Dev-set
CHEMBL3650853,CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL3650851,CC1(C)Oc2ccc(NC(=O)c3cnc(cn3)C(F)F)cc2[C@@]4(COC(=N4)N)C15CC5,4.82,Dev-set
CHEMBL2380438,CC1(Oc2ccccc2C(=N1)N)c3cccc(c3)c4cccnc4,5.55,Dev-set
CHEMBL1935597,CC1(NCCc2c1oc3cc(ccc23)S(=O)(=O)c4cccc(F)c4)C(F)F,4.52,Dev-set
CHEMBL3703233,CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL2380440,CC1(Oc2cccc(F)c2C(=N1)N)c3cccc(c3)c4cncnc4,5.05,Dev-set
CHEMBL255645,CC1(CCN(CC1)C(=O)c2c(Cl)c[n+]([O-])cc2Cl)N3CCC(CC3)N(c4ccccc4)c5cccnc5,5.36,Dev-set
CHEMBL3354707,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncc(F)c5,6.4,Dev-set
CHEMBL3354688,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,6.2,Dev-set
CHEMBL3354705,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5ccc(F)nc5,6.6,Dev-set
CHEMBL3354702,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5ccccn5,6.3,Dev-set
CHEMBL3354710,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5c(F)ccnc5F,4.8,Dev-set
CHEMBL523508,CC(C)(C)CCN1CCC(CNC(=O)Cc2ccc(cc2)C(C)(C)C)CC1,5.99,Dev-set
CHEMBL3354703,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5ccncc5,6.2,Dev-set
CHEMBL3354706,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncc(c5)C#N,6.8,Dev-set
CHEMBL2180016,CC1(N=C(N)C(=N1)c2ccccc2)c3cccc(c3)c4cccnc4,4.48,Dev-set
CHEMBL3354701,CC1(COc2ccc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cncnc6)COC1,4.8,Dev-set
CHEMBL255644,CC1(CCN(CC1)C(=O)c2c(Cl)cncc2Cl)N3CCC(CC3)N(c4ccccc4)c5cccnc5,5.7,Dev-set
CHEMBL3582310,CC1(N[C@H](Cc2c1[nH]c3ccccc23)c4nc(c[nH]4)c5ccc(F)cc5)c6ccccc6,5.5,Dev-set
CHEMBL3354704,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5,6.1,Dev-set
CHEMBL3354709,CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,4.8,Dev-set
CHEMBL2164367,CC1(N(CCc2ccccn2)C(=O)c3ccccc13)C(=O)NCc4ccc(OC(F)(F)F)cc4,4.96,Dev-set
CHEMBL272086,CC(C)N1Cc2cc3CCN(CCc3cc2C1=O)C(C)CCSc4nnc(c5cccc6nc(C)ccc56)n4C,5.6,Dev-set
CHEMBL3650845,CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]4(COC(=N4)N)C15COC5,4.68,Dev-set
CHEMBL2180033,CC1=NC(N=C1N)(C2CC2)c3cccc(c3)c4cncc(Cl)c4,4.91,Dev-set
CHEMBL2331747,CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,4.57,Dev-set
CHEMBL2387229,CC1=CC(=O)Oc2c(Cl)c(OCCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc12,5.8,Dev-set
CHEMBL2180019,CC1=NC(C)(N=C1N)c2cccc(c2)c3cccnc3,4.48,Dev-set
CHEMBL1493,CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,4.62,Dev-set
CHEMBL556100,CC1=C(Oc2ccccc2S1(=O)=O)c3ccc(OCCCN4CCCC4)cc3,6.33,Dev-set
CHEMBL2180032,CC1=N[C@](Cc2ccccc2)(N=C1N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL3402182,CC1=CC(=O)N2C[C@](O)(CC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c7c(F)cnc1c27,4.22,Dev-set
CHEMBL1089701,Cc1[nH]c2ccccc2c1CCN3CCc4cc(\C=C\C(=O)NO)ccc4C3,4.83,Dev-set
CHEMBL1089359,Cc1[nH]c2ccccc2c1CC3CCCCN3Cc4ccc(\C=C\C(=O)NO)cc4,5.04,Dev-set
CHEMBL1089343,Cc1[nH]c2ccccc2c1C3CCCN(Cc4ccc(\C=C\C(=O)NO)cc4)C3,4.56,Dev-set
CHEMBL1088949,Cc1[nH]c2ccccc2c1CCN3Cc4ccc(\C=C\C(=O)NO)cc4C3,5.32,Dev-set
CHEMBL374731,CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,0.8,Dev-set
CHEMBL2387230,CC1=CC(=O)Oc2c(C)c(OCCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc12,6.65,Dev-set
CHEMBL1819138,Cc1[nH]c2ccccc2c1CCN(CCF)Cc3ccc(\C=C\C(=O)NO)cc3,5.24,Dev-set
CHEMBL2387260,CC1=CC(=O)Oc2cc(OCCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc12,6.8,Dev-set
CHEMBL18331,CC1=C(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)C(=O)N4C=CC=CC4=N1,5.35,Dev-set
CHEMBL381984,CC1(CCN(C1=O)[C@@]2(CC[C@H](CC2)N3CCN(C(=O)C3)c4ccccc4Cl)c5ccccc5)c6cc(cc(c6)C(F)(F)F)C(F)(F)F,5.5,Dev-set
CHEMBL518922,CC1(CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1)c4ccccc4,4.96,Dev-set
CHEMBL473967,CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,5,Dev-set
CHEMBL383048,CC1(CCN(C1=O)[C@@]2(CC[C@H](CC2)N3CCN(C(=O)C3)c4ccccc4)c5ccccc5)c6cc(cc(c6)C(F)(F)F)C(F)(F)F,5.7,Dev-set
CHEMBL3703232,CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2C4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL3650828,CC1(C)Oc2ccc(NC(=O)c3ccc(cn3)C#N)cc2C4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL379224,CC1(CCN(C1=O)[C@@]2(CC[C@H](CC2)N3CCC4(CCOC4)CC3)c5ccccc5)c6cc(cc(c6)C(F)(F)F)C(F)(F)F,6.4,Dev-set
CHEMBL3703235,CC1(C)Oc2ccc(NC(=O)c3ncc(Cl)cc3F)cc2C4(COC(=N4)N)C15COC5,5,Dev-set
CHEMBL3402181,CC1=CC(=O)N2C[C@@](O)(CC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c7c(F)cnc1c27,4.22,Dev-set
CHEMBL560923,CC1=C(Oc2ccccc2S1)c3ccc(OCCCN4CCCC4)cc3,8.36,Dev-set
CHEMBL1621,CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCC(O)C5=N1,5.9,Dev-set
CHEMBL3355569,CC1=CC(=O)N(C[C@H](N)[C@@H]2CC[C@H](CC2)NCc3ncc4OCC(=O)Nc4n3)c5cc(F)ccc15,3.48,Dev-set
CHEMBL3359755,CC1(C)OCCC(=C1)c2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F,5,Dev-set
CHEMBL584087,CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccnc(N)c5)c2O1,6.12,Dev-set
CHEMBL3355570,CC1=CC(=O)N(C[C@H](N)[C@@H]2CC[C@H](CC2)NCc3ccc4OCC(=O)Nc4n3)c5cc(F)ccc15,3.48,Dev-set
CHEMBL3394040,CC1(C)OCCC(=C1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)cn2,5,Dev-set
CHEMBL3323076,CCOC(=O)c1cncc(c1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.65,Dev-set
CHEMBL237321,Cc1cc(ccc1O)[C@@]2(O)CC[C@@H](CC2)NC(=O)CCc3ccccc3,8,Dev-set
CHEMBL1319213,Cc1cc(ccc1N)[N+](=O)[O-],4.75,Dev-set
CHEMBL2441414,Cc1cc(ccc1CC(=O)N2CCN(CCc3ccc4C(=O)OCc4c3)CC2)n5cnnn5,5.85,Dev-set
CHEMBL2023923,Cc1cc(ccc1NC(=O)c2ccccc2F)c3oc(NCCCN4CCCCC4)nn3,4.8,Dev-set
CHEMBL1079814,Cc1cc(ccc1C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3)C(F)(F)F,6.4,Dev-set
CHEMBL2147024,Cc1cc(ccc1c2ccnc(NCc3cc([nH]n3)c4ccccn4)c2)C#N,5.96,Dev-set
CHEMBL1615150,Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5)C(=O)O,6.15,Dev-set
CHEMBL2147020,Cc1cc(ccc1c2ccnc(NCc3n[nH]c4ncccc34)c2)C#N,5.72,Dev-set
CHEMBL3415598,Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)nc(n1)n4nccn4,4.36,Dev-set
CHEMBL3422973,Cc1cc(nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc12)C#N,8.68,Dev-set
CHEMBL1771093,Cc1cc(nc(n1)C#N)N2CCC(CC2)C3CCN(CC3)c4ncc(Cl)cn4,6.56,Dev-set
CHEMBL3415594,Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)nc(C)c1c4cnn(C)c4,6,Dev-set
CHEMBL1094514,Cc1cc(ccc1F)C(O)(c2ccc3c(cnn3c4ccc(F)cc4)c2)C(F)(F)F,5,Dev-set
CHEMBL1484231,Cc1cc(ccc1c2oc(cc2)C3Nc4ccccc4C(=O)N3O)[N+](=O)[O-],5.6,Dev-set
CHEMBL3422974,Cc1cc(nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc12)S(=O)(=O)C,8.17,Dev-set
CHEMBL2326685,Cc1cc(ccc1Cl)C2CNCC=CC2,4.59,Dev-set
CHEMBL3699563,CC1CC(Cc2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4)CCN1,6.24,Dev-set
CHEMBL3650825,Cc1cc(Cl)cnc1C(=O)Nc2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5.31,Dev-set
CHEMBL2158791,Cc1cc(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,4.5,Dev-set
CHEMBL2207276,Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2,5.7,Dev-set
CHEMBL3650826,Cc1cc(Cl)cnc1C(=O)Nc2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL1946770,Cc1cc(ccn1)C#Cc2cn(c(C)n2)c3ccc(F)cc3,5,Dev-set
CHEMBL3086038,Cc1cc(ccn1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccc(Cl)cc5,5.82,Dev-set
CHEMBL2158780,Cc1cc(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,4.5,Dev-set
CHEMBL2207663,Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2,5,Dev-set
CHEMBL2147022,Cc1cc(ccc1c2ccnc(NCc3n[nH]c4nc(N)ccc34)c2)C#N,5.37,Dev-set
CHEMBL2147023,Cc1cc(ccc1c2ccnc(NCc3n[nH]c(c3Cl)c4ccccc4)c2)C#N,4.52,Dev-set
CHEMBL3590495,Cc1cc(ccc1)-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c(cc5C)ccc5,6.9,Dev-set
CHEMBL2147021,Cc1cc(ccc1c2ccnc(NCc3n[nH]c4nc(F)ccc34)c2)C#N,5.57,Dev-set
CHEMBL2207659,Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2,5.9,Dev-set
CHEMBL2207657,Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4c(F)cccc34)CC2,4.5,Dev-set
CHEMBL2147025,Cc1cc(ccc1c2ccnc(NCc3n[nH]c(c3Cl)c4ccccn4)c2)C#N,4.52,Dev-set
CHEMBL2207277,Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4ccc(cc34)S(=O)(=O)C)CC2,4.5,Dev-set
CHEMBL1774835,Cc1cc(nc(N)n1)c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F,4.9,Dev-set
CHEMBL2023925,Cc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCN4CCCCC4)nn3,5.4,Dev-set
CHEMBL391574,Cc1cc(n[nH]1)C(=O)O,5,Dev-set
CHEMBL2158781,Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,4,Dev-set
CHEMBL3585951,Cc1cc(NC(=O)[C@@H]2C[C@@]2(COc3cnc(C)nc3C)c4ccccc4)ncc1F,5,Dev-set
CHEMBL1910546,Cc1cc(Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26)ccn1,6,Dev-set
CHEMBL402208,Cc1cc(CN2CCC2)cnc1c3ccc(cc3)C(=O)Nc4ccccc4N,4.6,Dev-set
CHEMBL3585957,Cc1cc(NC(=O)[C@@H]2C[C@@]2(COc3cnc(C)nc3C)c4cccc(F)c4)ncc1F,5,Dev-set
CHEMBL3427414,Cc1cc(F)ccc1C2=C(Oc3ccc(\C=C\C(=O)O)cc3)c4ccccc4OC2=O,4,Dev-set
CHEMBL1079497,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(Br)cc6)n3C,6.9,Dev-set
CHEMBL1080165,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4C[C@@H]5C[C@@]5(C4)c6ccc(Br)cc6)n3C,6.6,Dev-set
CHEMBL1540015,CC1CCc2c(C1)sc(NC(=S)NC(=O)c3c(C)onc3c4ccccc4)c2C#N,6.1,Dev-set
CHEMBL1080164,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4C[C@H]5C[C@]5(C4)c6ccc(Br)cc6)n3C,6.3,Dev-set
CHEMBL1096182,Cc1cc(n[nH]1)C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,6,Dev-set
CHEMBL2158793,Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,4,Dev-set
CHEMBL1081685,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4C[C@@H]5C[C@@]5(C4)c6ccc(cc6)C(F)(F)F)n3C,6.3,Dev-set
CHEMBL1269994,Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F,5.91,Dev-set
CHEMBL399791,Cc1cc(CN2C[C@H](N)[C@@H](C2)C(=O)C3CCC[C@H]3C#N)cc(C)c1C#N,4.54,Dev-set
CHEMBL1526319,Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C,4.4,Dev-set
CHEMBL3287218,Cc1cc(ncn1)c2ccc3[C@@H](CCc3c2)N4CC5(CCN(CC5)C(=O)Cc6cn7cc(C)sc7n6)C4,5.16,Dev-set
CHEMBL3604701,Cc1cc(NCc2c(C)cccc2C)c3cccc(C(=O)N)c3n1,6.3,Dev-set
CHEMBL3287739,Cc1cc(nn1C)C(=O)N[C@@H]2CC[C@@H](CC2)NC(=O)c3cc(F)cnc3Oc4cccc(c4)c5ccc(O)cc5CN6CCOCC6,4.5,Dev-set
CHEMBL3594232,Cc1cc(nc(n1)N2C[C@H]3C[C@H](C[C@H]3C2)c4ccccc4C(F)(F)F)C(=O)O,4.52,Dev-set
CHEMBL3422958,Cc1cc(nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c(F)cnc12)S(=O)(=O)C,7.91,Dev-set
CHEMBL2041182,Cc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6C)C(=O)O,4.42,Dev-set
CHEMBL594752,Cc1cc(Nc2ccccc2)nc(NCc3ccc4OCOc4c3)n1,5.02,Dev-set
CHEMBL3427401,Cc1cc(F)ccc1C2=C(Oc3ccc(\C=C\C(=O)O)cc3)c4ccc(O)cc4OC2=O,4,Dev-set
CHEMBL3650822,Cc1cc(cnc1C(=O)Nc2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2)C#N,5,Dev-set
CHEMBL429115,Cc1cc(CN2C[C@H](N)[C@@H](C2)C(=O)C3CCC[C@H]3C#N)ccc1C#N,4.71,Dev-set
CHEMBL240680,Cc1cc(F)ccc1\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F,5.3,Dev-set
CHEMBL3604734,Cc1cc(NCc2c(F)cccc2C(F)(F)F)c3cccc(C(=O)N)c3n1,6.4,Dev-set
CHEMBL594534,Cc1cc(Nc2ccccc2)nc(NCc3ccccn3)n1,4.8,Dev-set
CHEMBL472304,Cc1cc(F)ccc1[C@@H]2CCN(C[C@@H]3CCc4cccnc4[C@@H](O)C3)C[C@H]2O,4.89,Dev-set
CHEMBL3604735,Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c3cccc(C(=O)N)c3n1,6.3,Dev-set
CHEMBL1224215,Cc1cc(ccc1O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)C(=O)N,6,Dev-set
CHEMBL59511,Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4cccc(c4)C#N)c5ccccc5,5.89,Dev-set
CHEMBL61536,Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccccc5,6.26,Dev-set
CHEMBL2170062,Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3,5,Dev-set
CHEMBL3422245,Cc1cc(on1)[C@H]2C[C@H]3[C@@H](CF)SC(=N[C@]3(CO2)c4ccc(F)cc4F)N,5,Dev-set
CHEMBL2170061,Cc1cc(OCCN2CCOCC2)nn1c3ccc(Cl)cc3Cl,5,Dev-set
CHEMBL1760322,Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F,6.1,Dev-set
CHEMBL2170051,Cc1cc(SCCN2CCOCC2)nn1c3ccc(Cl)c(Cl)c3,5,Dev-set
CHEMBL255858,Cc1cc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5cccnc5,4.52,Dev-set
CHEMBL3590498,Cc1ccc(cc1)-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c(cc5)ccc5C,6.5,Dev-set
CHEMBL492448,Cc1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,6.34,Dev-set
CHEMBL3590457,Cc1ccc(cc1)C(=O)C2CCN(CCCc3ccccc3)CC2,7.2,Dev-set
CHEMBL1568747,Cc1ccc(cc1)C(=O)CC(=O)c2cc(Cl)ccc2O,5.5,Dev-set
CHEMBL3422237,Cc1cc(on1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N,5.8,Dev-set
CHEMBL3394228,Cc1cc(on1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)c(F)n2,4.8,Dev-set
CHEMBL398618,Cc1ccc(cc1)C(=O)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23,6.7,Dev-set
CHEMBL547483,Cc1ccc(cc1)C(C#N)c2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F,5.2,Dev-set
CHEMBL1224140,Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N,6.18,Dev-set
CHEMBL3699578,Cc1cc2nc(\C=C\c3occc3)n(Cc4ccc(Cl)cc4)c2cc1C,5,Dev-set
CHEMBL3696121,Cc1cc2nc(CC3CC4CCC(C3)N4)n(Cc5ccc(Cl)cc5)c2cc1C,5.37,Dev-set
CHEMBL1256984,CC1Cc2cc3OCOc3cc2C(=NN1)c4ccc(N)cc4,4.45,Dev-set
CHEMBL568296,CC1Cc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncc5)c2O1,4.68,Dev-set
CHEMBL383077,Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(=O)(=O)C)c(C)c34)ccc2[nH]1,4.7,Dev-set
CHEMBL3318993,Cc1cc2[nH]c(nc2cc1Cl)C3CCN(CCN4C(=O)C=Cc5ncc(F)cc45)CC3,5.92,Dev-set
CHEMBL3699568,Cc1cc2nc(\C=C\c3cccs3)n(Cc4ccc(Cl)cc4)c2cc1C,5,Dev-set
CHEMBL3696119,Cc1cc2nc(\C=C\C3CCNC3)n(Cc4ccc(Cl)cc4)c2cc1C,5.8,Dev-set
CHEMBL2158782,Cc1cc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,4,Dev-set
CHEMBL2170225,Cc1cc(OCCN2CCOCC2)nn1c3ccc(Cl)c(Cl)c3,5.46,Dev-set
CHEMBL395904,Cc1cc(O)ccc1[C@@]2(O)CC[C@@H](CC2)NC(=O)CCc3ccccc3,8,Dev-set
CHEMBL237323,Cc1cc(O)ccc1[C@@H]2CC[C@H](CC2)NC(=O)CCc3ccccc3,4.52,Dev-set
CHEMBL1223753,Cc1cc2N(C3CCN(CC3)C4CCOCC4)C(=O)Nc2cc1F,4.9,Dev-set
CHEMBL3699573,Cc1cc2nc(\C=C\c3ccccc3)n(Cc4ccc(Cl)cc4)c2cc1C,5.4,Dev-set
CHEMBL3427402,Cc1cc(OC(F)(F)F)ccc1C2=C(Oc3ccc(\C=C\C(=O)O)cc3)c4ccc(O)cc4OC2=O,4,Dev-set
CHEMBL2158792,Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,4,Dev-set
CHEMBL1600749,Cc1ccc(cc1)C(=O)NC2=Nc3ccccc3C(=O)S2,5.6,Dev-set
CHEMBL2325201,Cc1ccc(cc1)C#Cc2cccc(C#Cc3ccc(C)cc3)[n+]2C,6.55,Dev-set
CHEMBL2325200,Cc1ccc(cc1)C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C,6.67,Dev-set
CHEMBL429763,Cc1ccc(C(=O)O)c(c1)C(=O)N2CCC(CN3CCC(CC3)Oc4ccc(CO)c(Cl)c4)CC2,1,Dev-set
CHEMBL3586439,Cc1ccc(c(c1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)c4nc(C)cc(C)n4)n5nccn5,5,Dev-set
CHEMBL1589405,Cc1ccc(C(=O)CC(=O)c2cccc(F)c2)c(O)c1,5.4,Dev-set
CHEMBL3699565,Cc1cc2nc(CC3CCCNC3)n(Cc4ccc(Cl)cc4)c2cc1C,6.31,Dev-set
CHEMBL2158774,Cc1ccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)cc1,5.2,Dev-set
CHEMBL1951766,Cc1ccc(cc1)[C@@]2(O)CC[C@H](CC2)N3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.88,Dev-set
CHEMBL3627896,Cc1cc(Cl)cc2[nH]c(nc12)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnc(C)n4)c5cccc(F)c5,5.52,Dev-set
CHEMBL3394214,Cc1cc(ccn1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)c(F)n2,4.8,Dev-set
CHEMBL480226,Cc1cc(ccc1OCc2cccc(Cl)c2)C(=O)N3CCN(CC3)C(=O)C4CCCO4,7.6,Dev-set
CHEMBL2441426,Cc1cc(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)cc5COC(=O)c15,5,Dev-set
CHEMBL1081869,Cc1ccc(c(F)c1)C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3,5.2,Dev-set
CHEMBL1355520,Cc1ccc(C)c(NC(=S)NC(=O)c2cncc(Br)c2)c1,5.3,Dev-set
CHEMBL3394056,Cc1cc(ccn1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)cn2,5,Dev-set
CHEMBL289277,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,4.4,Dev-set
CHEMBL3696120,Cc1cc2nc(CC3CCNCC3)n(Cc4ccc(Cl)cc4)c2cc1C,5.96,Dev-set
CHEMBL2440384,Cc1ccc(cc1)S(=O)(=O)N\N=C\c2cn(CC(=O)Nc3ccc(F)cc3F)c4ccccc24,4.37,Dev-set
CHEMBL2440398,Cc1ccc(cc1)S(=O)(=O)N\N=C\c2cn(CC(=O)Nc3ccccc3)c4ccccc24,4.36,Dev-set
CHEMBL118,Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,4.3,Dev-set
CHEMBL3359757,Cc1ccc(cc1)c2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F,5.9,Dev-set
CHEMBL511099,Cc1ccc(cc1)C23CNCC2C3,4.35,Dev-set
CHEMBL1432154,Cc1ccc(cc1)C(=O)CC(=O)COc2ccc(Cl)cc2C,6.1,Dev-set
CHEMBL1349631,Cc1ccc(cc1)N=Nc2ccc(O)c3ncccc23,5.7,Dev-set
CHEMBL60718,Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl,4.9,Dev-set
CHEMBL1945694,Cc1cc2ncn(Cc3ccc(Cl)cc3)c2cc1C,5.15,Dev-set
CHEMBL3425801,Cc1cc2OCC(=O)Nc2nc1CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4,4.22,Dev-set
CHEMBL3699576,Cc1cc2nc(CC3CCCC3)n(Cc4ccc(Cl)cc4)c2cc1C,5.89,Dev-set
CHEMBL3699566,Cc1cc2nc(CC3CCCCC3)n(Cc4ccc(Cl)cc4)c2cc1C,5,Dev-set
CHEMBL3359234,Cc1ccc(cc1)c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2,6.02,Dev-set
CHEMBL243860,CC1CCC(CC1)c2nnc(SCCCN3CCc4ccc(cc4CC3)c5cc(C)on5)n2C,6.9,Dev-set
CHEMBL3699571,Cc1cc2nc(COC3CCCC3)n(Cc4ccc(Cl)cc4)c2cc1C,5,Dev-set
CHEMBL484528,Cc1cc2ncc(C(=O)N3CCC(CC3)[C@H](N)Cc4cc(F)c(F)cc4F)c(C)n2n1,4.74,Dev-set
CHEMBL1413787,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N,4.45,Dev-set
CHEMBL2325199,Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1,6.71,Dev-set
CHEMBL494061,Cc1ccc(CCNC[C@H](O)COc2ccc(NS(=O)(=O)C)cc2)cc1C,5.62,Dev-set
CHEMBL2325203,Cc1ccc(CCOCC#Cc2cccc(C#CCOCCc3ccc(C)cc3)[n+]2C)cc1,4.84,Dev-set
CHEMBL2324264,Cc1ccc(CCOCc2cccc(COCCc3ccc(C)cc3)[n+]2C)cc1,6.87,Dev-set
CHEMBL2158814,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,4.8,Dev-set
CHEMBL2440383,Cc1ccc(cc1)S(=O)(=O)N\N=C\c2cn(CC(=O)Nc3ccccc3Cl)c4ccccc24,4.73,Dev-set
CHEMBL2322002,Cc1ccc(cc1Cl)C2CNCC=CC2,4.57,Dev-set
CHEMBL1808635,Cc1ccc(cc1)S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL1449916,Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1,6.3,Dev-set
CHEMBL2029417,Cc1ccc(nc1)[C@@]2(O)CC[C@H](CC2)N[C@H]3CCN(C3)C(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.62,Dev-set
CHEMBL2204276,Cc1ccc(nc1)N2CCN(CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)N[C@H]5CCCC[C@@H]5O)CC2,4.94,Dev-set
CHEMBL1800770,Cc1ccc(Nc2c(nc3CN(CCn23)C(=O)C(C)(C)N)c4ccc(F)cc4)cc1,5.82,Dev-set
CHEMBL1290746,Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4,3.8,Dev-set
CHEMBL2324258,Cc1ccc(Cc2cccc(COc3ccc(C)cc3)n2)cc1,8,Dev-set
CHEMBL2324259,Cc1ccc(Cc2ccnc(COc3ccc(C)cc3)c2)cc1,8,Dev-set
CHEMBL2325204,Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1,7.62,Dev-set
CHEMBL1577550,Cc1ccc(cc1)S(=O)(=O)N=C(S)NC2CCCCC2,5,Dev-set
CHEMBL2144409,Cc1ccc(cn1)c2ncn(n2)c3ccc(Nc4nccc(n4)c5cccc(c5)N6CCOCC6)cc3,4.52,Dev-set
CHEMBL1079640,Cc1ccc(cn1)c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.1,Dev-set
CHEMBL404404,Cc1ccc(cn1)c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)F)n2C,5.8,Dev-set
CHEMBL551208,Cc1ccc(cn1)n2c(C)c(CN[C@H]3CC[C@@H](F)C3)nc2c4ncccc4Cl,4.5,Dev-set
CHEMBL1834788,Cc1ccc(cn1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4n[nH]c5ccc(cc45)C(F)(F)F,4.57,Dev-set
CHEMBL2325206,Cc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1,6.43,Dev-set
CHEMBL494767,Cc1ccc(cn1)c2c(C)c(CNC3CCCC3)nn2c4ncccc4Cl,4.8,Dev-set
CHEMBL1951777,Cc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,7.52,Dev-set
CHEMBL2171048,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C,5,Dev-set
CHEMBL259865,Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],4.7,Dev-set
CHEMBL2325418,Cc1ccc(cc1C)C(CCC(N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL2325410,Cc1ccc(cc1C)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL513855,Cc1ccc(cn1)c2c(C)c(CNC3CCCC3F)nn2c4ncccc4Cl,4.52,Dev-set
CHEMBL3394213,Cc1ccc(cn1)c2cc3c(Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F)c(F)n2,4.8,Dev-set
CHEMBL572559,Cc1ccc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.09,Dev-set
CHEMBL574180,Cc1ccc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,5.12,Dev-set
CHEMBL2036762,Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,5.15,Dev-set
CHEMBL2012267,Cc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)cc1,5.6,Dev-set
CHEMBL2324263,Cc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1,6.97,Dev-set
CHEMBL3627899,Cc1ccc(F)c2N=C(NC(=O)c12)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnc(C)n4)c5cccc(F)c5,4.22,Dev-set
CHEMBL3358925,Cc1ccc(F)cc1C(C)(C)CC(O)(Cc2cc3cc(ncc3[nH]2)c4ccccc4)C(F)(F)F,5.42,Dev-set
CHEMBL1257578,Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)s1,9.59,Dev-set
CHEMBL554299,Cc1ccc(cn1)n2c(C)c(CNC3CCCC3)nc2c4ncccc4Cl,4.72,Dev-set
CHEMBL2403338,Cc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1,4.85,Dev-set
CHEMBL1257821,Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)cc1,9.85,Dev-set
CHEMBL271096,CCc1oc2cc3CCN(CCCSc4nnc(c5ccc(cc5)C(F)(F)F)n4C)CCc3cc2n1,6.6,Dev-set
CHEMBL1784513,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6c(Cl)ccc(c6Cl)S(=O)(=O)N)c7cccc(F)c7,4.28,Dev-set
CHEMBL272545,CCc1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.3,Dev-set
CHEMBL215457,CCc1oc2cc(CN3CCC(CC3)NC(=O)C4=CC(=O)c5ccc(F)cc5O4)ccc2n1,4.57,Dev-set
CHEMBL2403327,Cc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)cc1,4.77,Dev-set
CHEMBL1910545,Cc1ccc(Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26)cn1,6.4,Dev-set
CHEMBL2012291,Cc1ccc(CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5)nc1,6,Dev-set
CHEMBL488295,Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1,6.87,Dev-set
CHEMBL564477,Cc1ccc(cn1)N2CCN(CCN3Cc4ccccc4C3)C2=O,4.5,Dev-set
CHEMBL3601333,Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1,4.4,Dev-set
CHEMBL1090877,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccc(C)cc4)c2)cc1,4.59,Dev-set
CHEMBL1090188,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccc(cc4)C#N)c2)cc1,4.28,Dev-set
CHEMBL1091218,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccc(cc4)C(F)(F)F)c2)cc1,4.59,Dev-set
CHEMBL2021991,Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL3221490,Cc1ccc(NC(=O)[C@H](COC2CCC2)Oc3ncnc4c3cnn4c5ncccc5Cl)nc1,4.4,Dev-set
CHEMBL1800769,Cc1ccc(Nc2c(nc3CN(CCn23)C(=O)CN)c4ccc(F)cc4)cc1,5,Dev-set
CHEMBL2021983,Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1,4,Dev-set
CHEMBL1223815,Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)s1,6.59,Dev-set
CHEMBL1935441,Cc1ccc(Cn2c(nc3ccccc23)[C@H]4CNCCO4)cc1,5.64,Dev-set
CHEMBL1935443,Cc1ccc(Cn2c(nc3ccccc23)C4CNCCO4)cc1C,5.68,Dev-set
CHEMBL1935444,Cc1ccc(Cn2c(nc3ccccc23)C4CNCCS4)cc1,6.03,Dev-set
CHEMBL2058838,Cc1ccc(Nc2c(nc3n2CCN(C(=O)C(C)(C)N)C3(C)C)c4ccc(F)cc4)cc1,4.52,Dev-set
CHEMBL3237561,Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)nc1C,4.7,Dev-set
CHEMBL1835070,Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(=O)N)cc1,4.6,Dev-set
CHEMBL1835071,Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(=O)N)cc1,4.7,Dev-set
CHEMBL2204243,Cc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.46,Dev-set
CHEMBL2413849,Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC(C)(C)O)CC3,4,Dev-set
CHEMBL2325205,Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1,7.07,Dev-set
CHEMBL2324262,Cc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1,7.28,Dev-set
CHEMBL552460,Cc1ccc(s1)N2CCN(CCN3Cc4ccccc4C3)C2=O,4.5,Dev-set
CHEMBL1091980,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccccc4Cl)c2)cc1,4.1,Dev-set
CHEMBL1091664,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(sc3C)c4ccc(Cl)cc4)c2)cc1,5,Dev-set
CHEMBL1596847,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1,4.7,Dev-set
CHEMBL2324255,Cc1ccc(OCC#Cc2cc(N)cc(n2)C#CCOc3ccc(C)cc3)cc1,5,Dev-set
CHEMBL406678,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5nc6ccccn6c5CC4)n3C,5.6,Dev-set
CHEMBL411293,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5nc6cc(ccn6c5CC4)C(F)(F)F)n3C,6.6,Dev-set
CHEMBL271034,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6oc(nc6c5CC4)C(F)(F)C(F)(F)F)n3C,6.6,Dev-set
CHEMBL271729,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5nc6ccc(cn6c5CC4)C(F)(F)F)n3C,5.3,Dev-set
CHEMBL2325209,Cc1ccc(OCCCc2cccc(C#CCOc3ccc(C)cc3)[n+]2C)cc1,5.54,Dev-set
CHEMBL2325202,Cc1ccc(OCC#Cc2cccc(C#CCOc3ccc(C)cc3)[n+]2C)cc1,5,Dev-set
CHEMBL257716,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5nc6ccc(Cl)cn6c5CC4)n3C,5.8,Dev-set
CHEMBL2324256,Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1,6.77,Dev-set
CHEMBL1089164,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccc(F)cc4)c2)cc1,4.42,Dev-set
CHEMBL255566,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6nc(oc6c(Br)c5CC4)C(C)(C)C)n3C,6.4,Dev-set
CHEMBL1081203,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccccc6)n3C,5.3,Dev-set
CHEMBL1080293,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(cc6)C(F)(F)F)n3C,6.8,Dev-set
CHEMBL271632,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6nc(C)sc6cc5CC4)n3C,5.6,Dev-set
CHEMBL257369,Cc1ccc2c(cccc2n1)c3nnc(SCCCCN4CCc5cc6nc(oc6c(Br)c5CC4)C(F)(F)F)n3C,6.6,Dev-set
CHEMBL271097,Cc1ccc2c(cccc2n1)c3nnc(SCCCCN4CCc5cc6nc(oc6c(C)c5CC4)C(F)(F)F)n3C,6.6,Dev-set
CHEMBL271066,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6NC(=O)COc6cc5CC4)n3C,8.2,Dev-set
CHEMBL1079577,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(cc6)C#N)n3C,6.2,Dev-set
CHEMBL2012029,Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1,6,Dev-set
CHEMBL1090211,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(nc3C)c4ccc(Cl)cc4)c2)cc1,4.7,Dev-set
CHEMBL1092931,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4cccc(Cl)c4)c2)cc1,5.14,Dev-set
CHEMBL2012041,Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1,5.7,Dev-set
CHEMBL1080117,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(Cl)cc6)n3C,5.7,Dev-set
CHEMBL1081401,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(cc6)C(C)(C)C)n3C,6.6,Dev-set
CHEMBL1090212,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(nc3C)c4ccc(Cl)cc4)c2)cc1,4.1,Dev-set
CHEMBL1081237,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(Cl)c(Cl)c6)n3C,6.2,Dev-set
CHEMBL404363,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6nc(oc6c5CC4)C(F)(F)F)n3C,6,Dev-set
CHEMBL256488,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6nc(oc6c5CC4)C(C)(F)F)n3C,5.6,Dev-set
CHEMBL257946,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C,6.1,Dev-set
CHEMBL255826,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)N7CCCCC7)n3C,5.3,Dev-set
CHEMBL271909,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C,5.5,Dev-set
CHEMBL258090,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(CC(F)(F)F)nc6cc5CC4)n3C,5.6,Dev-set
CHEMBL273166,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(CC7CC7)nc6cc5CC4)n3C,5.9,Dev-set
CHEMBL244946,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc(cc5CC4)c6cc(C)nn6C)n3C,5.7,Dev-set
CHEMBL270567,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)c7cc(C)nn7C)n3C,6.3,Dev-set
CHEMBL1834791,Cc1ccc(cn1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.74,Dev-set
CHEMBL468308,Cc1ccc(cn1)c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2c4ncccc4Cl,4.54,Dev-set
CHEMBL468518,Cc1ccc(cn1)c2c(C)c(CNC3CCC(F)(F)C3)nn2c4ncccc4Cl,4.68,Dev-set
CHEMBL468307,Cc1ccc(cn1)c2c(C)c(CNC3CCCC3)nn2c4ncc(Cl)cc4Cl,5.92,Dev-set
CHEMBL271844,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6ocnc6cc5CC4)n3C,5.4,Dev-set
CHEMBL272695,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)C7CC7)n3C,6,Dev-set
CHEMBL1089210,Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1,4.53,Dev-set
CHEMBL272379,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6OCCN(c6cc5CC4)S(=O)(=O)C)n3C,5.1,Dev-set
CHEMBL402087,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6nc(oc6c(C)c5CC4)C(C)(C)C)n3C,6.6,Dev-set
CHEMBL1632218,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3,6.5,Dev-set
CHEMBL1631540,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(c4)N5CCNC5=O)CC3,4.9,Dev-set
CHEMBL245120,Cc1ccc2c(cccc2n1)c3nnc(SCCN4CCc5ccc(cc5CC4)c6cc(C)nn6C)n3C,5.7,Dev-set
CHEMBL1632210,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3,7.3,Dev-set
CHEMBL272150,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6oc(nc6c5CC4)C(F)(F)F)n3C,5.7,Dev-set
CHEMBL402853,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5ccc6oc(nc6c5CC4)c7cc(C)nn7C)n3C,6.1,Dev-set
CHEMBL1631542,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(c4)N5CCOC5=O)CC3,5.7,Dev-set
CHEMBL408208,Cc1ccc2c(cccc2n1)c3nnc(SCCN4CCc5cc6nc(oc6c(Br)c5CC4)C(F)(F)F)n3C,6.2,Dev-set
CHEMBL402016,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)C(F)(F)F)n3C,6,Dev-set
CHEMBL429132,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)C(C)(C)C)n3C,6.1,Dev-set
CHEMBL408169,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6NCCOc6cc5CC4)n3C,6.4,Dev-set
CHEMBL270227,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)C(F)(F)C(F)(F)F)n3C,7,Dev-set
CHEMBL490417,Cc1ccc2c(cccc2n1)N3CCN(CCc4ccc5OCC(=O)Nc5c4)CC3,8.1,Dev-set
CHEMBL257900,Cc1ccc2c(cccc2n1)c3nnc(SCCN4CCc5cc6nc(oc6c(C)c5CC4)C(F)(F)F)n3C,6.4,Dev-set
CHEMBL256473,Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CCc5cc6oc(nc6cc5CC4)C(C)(F)F)n3C,5.9,Dev-set
CHEMBL512724,Cc1ccc2c(cccc2n1)N3CCN(CCc4ccc5NC(=O)COc5c4)CC3,7,Dev-set
CHEMBL1423553,CC1CC2=C(CC1(C)C(=O)C)C(C)(C)CCC2,4.8,Dev-set
CHEMBL1242167,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)NC7CCC7)CC3,6.3,Dev-set
CHEMBL1241547,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nc(C)cn56)CC3,6.4,Dev-set
CHEMBL1242345,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)NCC7CC7)CC3,6.7,Dev-set
CHEMBL1242081,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)NC7CC7)CC3,6.2,Dev-set
CHEMBL1241548,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nc(C)c(C)n56)CC3,6.4,Dev-set
CHEMBL1242717,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)N7CCOCC7)CC3,6,Dev-set
CHEMBL1241641,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nc(cn56)C(F)(F)F)CC3,7.6,Dev-set
CHEMBL1241642,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6cncn56)CC3,6,Dev-set
CHEMBL2069398,Cc1cccc(c1)c2noc(n2)C3CN(C(=O)C3)c4ccc(F)cc4,5.22,Dev-set
CHEMBL1173142,Cc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4ccnc5ccccc45)CC2,6,Dev-set
CHEMBL1173077,Cc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4cccc(C)n4)CC2,5.4,Dev-set
CHEMBL2022997,Cc1cccc(c1)C(CCCN)(c2ccccc2)c3ccccc3,5.19,Dev-set
CHEMBL1173018,Cc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4ccccn4)CC2,5.1,Dev-set
CHEMBL1242257,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)NC7CCCC7)CC3,6.7,Dev-set
CHEMBL496739,Cc1cccc(c1)N2CCN(CCCCNC(=O)c3oc4ccccc4c3)CC2,6,Dev-set
CHEMBL1172734,Cc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4ccccc4)CC2,5.4,Dev-set
CHEMBL1241546,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(C)nnn56)CC3,5.6,Dev-set
CHEMBL382541,Cc1ccc2ccccc2c1C,4.1,Dev-set
CHEMBL2164575,Cc1ccc2Nc3nc(ccc3CN(c2c1C)S(=O)(=O)c4ccc(cc4)C(C)(C)C)C(F)(F)F,5,Dev-set
CHEMBL3699580,Cc1ccc2nc(CN3CCCC3)n(Cc4ccc(Cl)cc4)c2c1,6.19,Dev-set
CHEMBL1926867,Cc1ccc2cccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4cc5OCCOc5cn4)c2n1,5.7,Dev-set
CHEMBL256658,Cc1ccc2nc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3n2c1,5.6,Dev-set
CHEMBL1325152,Cc1ccc2ccc3cccc4ccc1c2c34,4.3,Dev-set
CHEMBL604798,Cc1ccc2oc(nc2n1)N3CCN4CCC3CC4,4.4,Dev-set
CHEMBL1645172,Cc1ccc2nc(CN3CCN(CC3)C(=O)CC(c4ccccc4)c5ccc(F)cc5)oc2c1,5.64,Dev-set
CHEMBL1631535,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(NS(=O)(=O)C)c4)CC3,6.3,Dev-set
CHEMBL1242533,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)N7CCCC7)CC3,5.9,Dev-set
CHEMBL1241825,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C#N)CC3,6,Dev-set
CHEMBL1632223,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3,6.5,Dev-set
CHEMBL1242436,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)N7CCC7)CC3,6.3,Dev-set
CHEMBL2146599,Cc1ccc2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1,4.6,Dev-set
CHEMBL1242623,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)N7CCCCC7)CC3,6,Dev-set
CHEMBL1241913,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6c(ncn56)C(=O)N)CC3,5,Dev-set
CHEMBL1172204,Cc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4cccc(C)c4)CC2,5.7,Dev-set
CHEMBL3185736,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2,4.91,Dev-set
CHEMBL2022996,Cc1cccc(c1)C(CC[C@@H](N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL1086899,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2,4.52,Dev-set
CHEMBL3181946,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c2,4.48,Dev-set
CHEMBL3187891,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3ccncc3)c2,4.52,Dev-set
CHEMBL2158773,Cc1cccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)c1,5.2,Dev-set
CHEMBL2022995,Cc1cccc(c1)C(CC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL3188857,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2,4.52,Dev-set
CHEMBL1098876,Cc1nc(n[nH]1)C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,5.7,Dev-set
CHEMBL3359237,Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccc(F)cc3,5.81,Dev-set
CHEMBL3359236,Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccc(cc3)C(F)(F)F,5.58,Dev-set
CHEMBL3289796,Cc1nc(N)n(CC(O)c2ccc(Cl)cc2Cl)c1C,4.48,Dev-set
CHEMBL3359238,Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccc(F)c(F)c3,5.85,Dev-set
CHEMBL3183773,Cc1cccc(c1)C(=O)Nc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2,4.52,Dev-set
CHEMBL3359220,Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccccc3,6.55,Dev-set
CHEMBL3359239,Cc1nc(nc(OCCCN2CCCCC2)c1Cl)c3ccc(Cl)cc3,5.16,Dev-set
CHEMBL62152,Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5,6.82,Dev-set
CHEMBL2164356,Cc1cccc(CCN2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O)n1,5.18,Dev-set
CHEMBL2012290,Cc1cccc(CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5)n1,5.6,Dev-set
CHEMBL247733,Cc1cccc(CN(C2CCOCC2)[C@H]3CCNC3)c1C,5.1,Dev-set
CHEMBL2017098,Cc1cccc(c1C)c2noc([C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c2Br,5.2,Dev-set
CHEMBL1490750,Cc1cccc(Cn2c(O)c(N=NC(=Nc3ccccc3F)S)c4ccccc24)c1,6,Dev-set
CHEMBL1808636,Cc1cccc(c1)S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL2012266,Cc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)c1,6,Dev-set
CHEMBL1257937,Cc1cccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)c1,9.28,Dev-set
CHEMBL1829635,Cc1cccc(C)c1[C@@]2(O)CC[C@@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.12,Dev-set
CHEMBL163238,Cc1cccc(C)c1NC(=O)CC23CCCN2CCC3,4.69,Dev-set
CHEMBL301454,Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccccc5,6.17,Dev-set
CHEMBL1982010,Cc1cccc(\C=C/2\SC(=NC2=O)N\N=C\3/CC4CCC3(C)C4(C)C)c1,6.9,Dev-set
CHEMBL472260,Cc1cccc(C)c1C(=O)N2CCC(CC2)N3CCC(CC3)N(Cc4ccccc4)C(=O)C5CCC5,5.47,Dev-set
CHEMBL1923116,Cc1cccc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c1C,4.6,Dev-set
CHEMBL92870,Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2,7.8,Dev-set
CHEMBL471623,Cc1cccc(C)c1C(=O)N2CCC(CC2)N3CC[C@H](C3)N(Cc4ccccc4)C(=O)C5CC5,5.01,Dev-set
CHEMBL1241639,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nnnn56)CC3,6.3,Dev-set
CHEMBL1770752,Cc1cccc(Nc2ccc(cc2)c3ccc(nc3)N4CCNCC4)n1,6.2,Dev-set
CHEMBL1835069,Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(=O)N)c1,5.1,Dev-set
CHEMBL1835068,Cc1cccc(Nc2nc(N[C@@H]3CCC(F)(F)C[C@@H]3N)ncc2C(=O)N)c1,5.5,Dev-set
CHEMBL1235110,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(=O)N)c1,5.5,Dev-set
CHEMBL1834757,Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(=O)N)c1,5.6,Dev-set
CHEMBL1835057,Cc1cccc(Nc2nc(N[C@@H]3CCNC3)ncc2C(=O)N)c1,6.3,Dev-set
CHEMBL1835065,Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(=O)N)c1,5.4,Dev-set
CHEMBL1835067,Cc1cccc(Nc2nc(N[C@@H]3COC[C@@H]3N)ncc2C(=O)N)c1,5.4,Dev-set
CHEMBL561054,CC1CCCCN1CCN2CCN(C2=O)c3cccc(Cl)c3,5.7,Dev-set
CHEMBL2418806,CC1CCCN(C1C)C(=O)c2csc(Nc3ccc(C)cc3)n2,4.3,Dev-set
CHEMBL552371,CC1CCCN(CCN2CCN(C2=O)c3cccc(Cl)c3)C1,5.5,Dev-set
CHEMBL2391167,CC1CCCN1C2CCN(C2)c3ccc(NC(=O)c4cc(F)ccc4C)c(C)c3,6.32,Dev-set
CHEMBL2391166,CC1CCCN1C2CCN(C2)c3ccc(NC(=O)c4ccccc4F)c(C)c3,6,Dev-set
CHEMBL1822863,CC1CCCN1CCc2ccc3nc(ccc3c2)c4cc(C#N)c(C)nc4C,5.08,Dev-set
CHEMBL1822864,CC1CCCN1CCc2ccc3nc(ccc3c2)c4cc(C(=O)N)c(C)nc4C,4.4,Dev-set
CHEMBL1822869,CC1CCCN1CCc2ccc3nc(ccc3c2)c4cccs4,5.61,Dev-set
CHEMBL3233058,Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)n1,5,Dev-set
CHEMBL515757,Cc1cccc(Nc2nc(NCCN)ncc2C(=O)N)c1,5.7,Dev-set
CHEMBL513585,Cc1cccc2[C@@H](O)C[C@H](CN3CCC(CC3)c4ccccc4C)CCc12,7.07,Dev-set
CHEMBL2164369,Cc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc4ccc(OC(F)(F)F)cc4)c12,5.25,Dev-set
CHEMBL472125,Cc1ccccc1[C@@H]2CCN(C[C@@H]3CCc4cccnc4[C@@H](O)C3)C[C@H]2CO,4.7,Dev-set
CHEMBL512896,Cc1ccccc1[C@@H]2CCN(C[C@@H]3CCc4cccnc4[C@@H](O)C3)C[C@H]2O,4.4,Dev-set
CHEMBL3086045,Cc1ccccc1[C@H]2C[C@H](CC[C@@H]2C(=O)N3CC(C3)(c4ccccc4)c5ccccc5)NCc6ccc(Cl)cc6,8.52,Dev-set
CHEMBL488655,Cc1ccccc1[C@H]2CCN(C[C@H]3C[C@H](O)c4ncccc4C3)C[C@@H]2O,4.3,Dev-set
CHEMBL1489405,Cc1ccccc1C(=O)N,4.45,Dev-set
CHEMBL1289609,Cc1cccc(n1)N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,5.7,Dev-set
CHEMBL1171824,Cc1cccc(n1)N2CCN(CCCCCCN3CCN(CC3)c4ccccc4)CC2,5.2,Dev-set
CHEMBL1418441,Cc1cccc(N2CCN(CC2)C(=O)CNC(=O)c3cccc(c3)[N+](=O)[O-])c1C,6.4,Dev-set
CHEMBL1214595,Cc1cccc(N2CCN(CCNC(=O)c3cc(n(C)c3C)C(C)(C)C)CC2)c1C,4.93,Dev-set
CHEMBL401258,Cc1cccc(NC(=O)c2oc(cc2)c3ccc(cc3)C#N)c1,5.24,Dev-set
CHEMBL429663,Cc1cccc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)c1,4.57,Dev-set
CHEMBL250443,Cc1cccc(NC(=O)c2oc(cc2)c3ccc(OC(F)(F)F)cc3)c1,4.52,Dev-set
CHEMBL1304319,Cc1cccc(NC(=S)NC(=O)c2cc(nc3ccccc23)c4ccccc4)c1,6.3,Dev-set
CHEMBL1822868,CC1CCCN1CCc2ccc3nc(ccc3c2)c4ccsc4,5.32,Dev-set
CHEMBL1600506,Cc1ccccc1Cn2c(O)c(N=NC(=Nc3ccccc3F)S)c4ccccc24,6.1,Dev-set
CHEMBL2012265,Cc1ccccc1Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23,5.5,Dev-set
CHEMBL1455226,Cc1ccccc1N2C(=S)NC(=O)\C(=C/c3occc3)\C2=O,6.1,Dev-set
CHEMBL487826,Cc1ccccc1N2CCN(C[C@@H]3CCc4cccnc4[C@@H](O)C3)CC2,5.64,Dev-set
CHEMBL2170294,Cc1ccccc1N2N=C(C=CC2=O)c3c4NC[C@@H](CO)Cn4nc3c5ccc(F)cc5,4,Dev-set
CHEMBL1519941,CC1CCCCC1NC(=S)NC(=O)c2sc3ccccc3c2Cl,5.3,Dev-set
CHEMBL1808637,Cc1ccccc1S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL2171038,Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5,Dev-set
CHEMBL1241738,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nnc(C)n56)CC3,4.9,Dev-set
CHEMBL513715,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5NC(=O)COc45)CC3,5.6,Dev-set
CHEMBL469568,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5N(C6CC6)C(=O)COc45)CC3,5.8,Dev-set
CHEMBL1242904,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5c4OCc6nccn56)CC3,5.8,Dev-set
CHEMBL469995,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5N(CC6CC6)C(=O)COc45)CC3,5.8,Dev-set
CHEMBL3260567,Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4,4.51,Dev-set
CHEMBL470849,Cc1ccc2c(cccc2n1)N3CCN(CCCc4cccc5NC(=O)COc45)CC3,6.2,Dev-set
CHEMBL511279,Cc1ccc2c(cccc2n1)N3CCN(CCc4cccc5N(CC(F)F)C(=O)COc45)CC3,6.4,Dev-set
CHEMBL1257938,Cc1ccccc1CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N,9.21,Dev-set
CHEMBL1822867,CC1CCCN1CCc2ccc3nc(ccc3c2)c4cocc4,5.08,Dev-set
CHEMBL255431,Cc1cccnc1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5cccnc5,6.39,Dev-set
CHEMBL2012293,Cc1cccnc1CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5,6.1,Dev-set
CHEMBL2041192,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5)C(=O)O)c6ccncn6,4.51,Dev-set
CHEMBL2041189,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5)C(=O)O)c6cnccn6,4.8,Dev-set
CHEMBL2041187,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5)C(=O)O)c6ncccn6,4.72,Dev-set
CHEMBL2041183,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6cc(ncn6)C(F)(F)F,4.68,Dev-set
CHEMBL2041184,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6ccnc(C)n6,4.66,Dev-set
CHEMBL551935,Cc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL2022941,Cc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,5.1,Dev-set
CHEMBL2158772,Cc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,4.6,Dev-set
CHEMBL472168,Cc1ccccc1C2CCN(C[C@@H]3CCc4cccnc4[C@@H](O)C3)CC2,5.57,Dev-set
CHEMBL471982,Cc1ccccc1C2CCN(C[C@H]3C[C@H](O)c4ncccc4C3)CC2,4.3,Dev-set
CHEMBL471994,Cc1ccccc1C2CCN(C[C@H]3CCc4cccnc4[C@@H](O)C3)CC2,6.51,Dev-set
CHEMBL601500,Cc1ccccc1CN([C@H]2CCN(C2)S(=O)(=O)C)c3ccc(C#N)c(Cl)c3,5.55,Dev-set
CHEMBL397392,Cc1ccccc1CN(C2CCOCC2)[C@H]3CCNC3,5.62,Dev-set
CHEMBL3359230,Cc1nc(nc(OCCCN2CCCC2)c1Cl)c3ccccc3,5.42,Dev-set
CHEMBL2012292,Cc1ccnc(CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5)c1,5.7,Dev-set
CHEMBL250048,Cc1ccnc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)c1,4.52,Dev-set
CHEMBL387972,CC1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)CC1,7.1,Dev-set
CHEMBL515477,CC1CCN(CCCOc2ccc(cc2)N3C(=Nc4ccccc4C3=O)C)C1,5.19,Dev-set
CHEMBL1256844,CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)c(cc3O)ccc3,4.65,Dev-set
CHEMBL2041188,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6ncccn6,4.64,Dev-set
CHEMBL58387,Cc1ccnc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5,6.24,Dev-set
CHEMBL255856,Cc1ccnc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5cccnc5,4.52,Dev-set
CHEMBL3703275,Cc1cnnc(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL3422244,Cc1coc(n1)[C@H]2C[C@H]3[C@@H](CF)SC(=N[C@]3(CO2)c4ccc(F)cc4F)N,4.71,Dev-set
CHEMBL2204261,Cc1cnc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.55,Dev-set
CHEMBL3291424,Cc1cnc2c(cn(Cc3ncnc(OC(F)F)c3C)c2c1)C(=O)NCCO,4.48,Dev-set
CHEMBL551914,CC1CCN(CCN2CCN(C2=O)c3cccc(Cl)c3)CC1,5.8,Dev-set
CHEMBL257717,Cc1ccn2c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3nc2c1,6.6,Dev-set
CHEMBL540848,CC1CNCCN1S(=O)(=O)c2cccc(c23)cncc3,5.45,Dev-set
CHEMBL556450,Cc1cnn(c1)C2CCN(CC2)c3nc4ccccc4n3Cc5ccc(F)cc5,6.09,Dev-set
CHEMBL2041186,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6nccnc6C,5.11,Dev-set
CHEMBL2178522,Cc1cn(cn1)c2ccc(Nc3cccc4c3nc(c5ccc(F)cc5)n4C)nc2,5.28,Dev-set
CHEMBL3127542,Cc1cn(cn1)c2ccc(nn2)N3CCC(CC3)N4CCc5ccc(F)cc45,8,Dev-set
CHEMBL255863,Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F,6.9,Dev-set
CHEMBL3609754,Cc1cn(cn1)c2ccc(c(F)c2)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,5,Dev-set
CHEMBL583,CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4,4.3,Dev-set
CHEMBL466631,CC1CN(CC(=O)C)CCN1c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,5,Dev-set
CHEMBL2178524,Cc1cn(cn1)c2ccc(Nc3cccc4c3nc(c5ccc(F)cc5)n4C)cc2F,5,Dev-set
CHEMBL2178523,Cc1cn(cn1)c2ccc(Nc3cccc4c3nc(c5ccc(F)cc5)n4C)cn2,5,Dev-set
CHEMBL1950489,CC1CCN(CC1)C(=O)c2ccc3c(c2)c4CN(CCc4n3C)C5CCOCC5,5.59,Dev-set
CHEMBL1085337,CC1CCN(CC1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,4.65,Dev-set
CHEMBL2041193,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6ccncn6,4.66,Dev-set
CHEMBL2041190,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)c5ccc(cc5C)C(=O)O)c6cnccn6,5.14,Dev-set
CHEMBL3608384,Cc1cn(cn1)c2ccc(cc2)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,5,Dev-set
CHEMBL3608385,Cc1cn(cn1)c2ccc(cc2OCC(F)(F)F)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,5.9,Dev-set
CHEMBL2041191,Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(nc4)c5ccc(cc5C)C(=O)O)c6cnccn6,5.6,Dev-set
CHEMBL470951,Cc1cccnc1n2cc(CN3CCC4(CC3)OCc5ccccc45)c(C)n2,4.89,Dev-set
CHEMBL3703274,Cc1cncc(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL1771103,Cc1cnc(nc1)N2CCC(CC2)[C@H]3C[C@H]3CCOc4nc(C)cc(n4)C#N,5.4,Dev-set
CHEMBL1771094,Cc1cnc(nc1)N2CCC(CC2)C3CCN(CC3)c4cc(nc(C)n4)C#N,5.74,Dev-set
CHEMBL1771096,Cc1cnc(cn1)N2CCC(CC2)C3CCN(CC3)c4cc(C)nc(n4)C#N,5,Dev-set
CHEMBL1771095,Cc1cnc(cn1)N2CCC(CC2)C3CCN(CC3)c4cc(nc(C)n4)C#N,5.27,Dev-set
CHEMBL242601,Cc1cnc(cn1)c2nnc(SCCN3CCc4ccc(cc4CC3)c5cc(C)nn5C)n2C,5.7,Dev-set
CHEMBL237101,Cc1cnc(CCC(=O)N[C@@H]2CC[C@H](CC2)c3ccc(O)cc3)s1,5,Dev-set
CHEMBL3221491,Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc3ncnc4c3cnn4c5ccccc5Cl)cn1,4.9,Dev-set
CHEMBL3221492,Cc1cnc(NC(=O)[C@H](COC2CCC2)Oc3ncnc4c3cnn4c5ncccc5Cl)cn1,4.4,Dev-set
CHEMBL2441423,Cc1cc2C(=O)OCc2cc1CCN3CCN(CC3)C(=O)Cc4ccc(cc4)n5cnnn5,4.85,Dev-set
CHEMBL273199,Cc1cc2c(cccc2cn1)c3nnc(SCCCN4CCc5ccc(cc5CC4)c6cc(C)nn6C)n3C,5.7,Dev-set
CHEMBL2333606,CC1CC1c2cc(cc(COCC3(CCN(C)CC3)c4ccc(F)cc4)n2)C(F)(F)F,4.47,Dev-set
CHEMBL3608314,Cc1cc2[nH]c(nc2cc1C#N)C3CCN(CCN4C(=O)C=Cc5ncc(Oc6ccc(cc6)S(=O)(=O)N)cc45)CC3,4.48,Dev-set
CHEMBL3703308,Cc1cnc(F)c(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL3221531,Cc1cnc(NC(=O)[C@H](CN2CC(O)C2)Oc3ncnc4c3cnn4c5c(Cl)cccc5Cl)cn1,4.2,Dev-set
CHEMBL1125,Cc1cc2C(=Nc3ccccc3Nc2s1)N4CCNCC4,4.85,Dev-set
CHEMBL2022464,Cc1cc2C(=O)N(Cc3ccccc3C#N)C(=Nc2[nH]1)N4CCC[C@@H](N)C4,3.52,Dev-set
CHEMBL1073,Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,4.45,Dev-set
CHEMBL1095151,Cc1n[nH]c(C)c1C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,5.8,Dev-set
CHEMBL379218,Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3,4.87,Dev-set
CHEMBL388043,CC1COc2c(N3CC[C@H](C3)[C@@H](N)CC#N)c(F)cc4C(=O)C(=CN1c24)C(=O)O,3.8,Dev-set
CHEMBL3425811,CC1COc2cc(CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4)ncc2O1,4.22,Dev-set
CHEMBL3422236,Cc1coc(n1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N,5.64,Dev-set
CHEMBL494406,Cc1cncc(c1)c2c(C)c(CNC3CCCC3)nn2c4ncccc4Cl,5.05,Dev-set
CHEMBL1095511,Cc1csc(Cn2c(nc3ccccc23)C4CCCN(C4)C5CCCCC5)n1,5.9,Dev-set
CHEMBL1095818,Cc1csc(Cn2c(nc3ccccc23)C4CCCN(C4)C5CCOCC5)n1,5.5,Dev-set
CHEMBL1079480,Cc1cnc(cn1)c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.1,Dev-set
CHEMBL270602,Cc1cnc(cn1)c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)F)n2C,5.9,Dev-set
CHEMBL3640021,Cc1cn2cc(ccc2n1)c3ccc4OC5(CCC5)C6(COC6)C7(COC(=N7)N)c4c3,5,Dev-set
CHEMBL3703267,Cc1cn2ccc(cc2n1)c3ccc4OC5(CCC5)C6(COC6)C7(COC(=N7)N)c4c3,5,Dev-set
CHEMBL3425812,CC1COc2cnc(CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4)cc2O1,4.22,Dev-set
CHEMBL3286734,Cc1csc(c1)c2ccc(N)c(NC(=O)c3ccc(nc3)N4CCC5(CC4)CNC(=O)O5)c2,5.7,Dev-set
CHEMBL2147309,Cc1cnc(cn1)c2c(F)ccc(F)c2CCNC(=O)c3ccc(COCC(F)(F)F)nc3,4.5,Dev-set
CHEMBL2069426,Cc1cnc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,4.5,Dev-set
CHEMBL2036234,CC1CN(CC(=O)N[C@@H]2C3CC4CC2C[C@@](C4)(C3)C(=O)N)S(=O)(=O)N(C1)c5c(Cl)cc(Cl)cc5Cl,4.43,Dev-set
CHEMBL1257926,Cc1nc(C)c(s1)c2nnc(SCCCN3CCC4CC4(CC3)c5ccc(cc5)C(F)(F)F)n2C,6.2,Dev-set
CHEMBL3422012,Cc1nc(cs1)c2nnc3CN(CCn23)C(=O)c4ccc(cc4)c5cccs5,4.57,Dev-set
CHEMBL3612814,Cc1nc(ccc1C#N)C(O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,4.85,Dev-set
CHEMBL1257214,Cc1nc(C)c(s1)c2nnc(SCCCN3CCC4(CCc5ccc(F)cc45)C3)n2C,5.2,Dev-set
CHEMBL3290338,Cc1nc(CNC2CCN(CCN3C(=O)C=Cc4ccc(cc34)C#N)CC2)ccc1C#N,5.28,Dev-set
CHEMBL1258834,Cc1nc(C)c(s1)c2nnc(SCCCN3CCC4(CCc5ccc(Cl)cc45)C3)n2C,5.6,Dev-set
CHEMBL2070735,Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1,4,Dev-set
CHEMBL255857,Cc1nc(CN(C2CCN(CC2)C3(C)CCN(CC3)C(=O)c4c(C)cc[n+]([O-])c4C)c5ccccc5)cs1,4.91,Dev-set
CHEMBL878,CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,6.95,Dev-set
CHEMBL255220,Cc1nc2ccc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3c2s1,4.9,Dev-set
CHEMBL1234899,Cc1nc2cc(OC(F)(F)F)ccc2n1c3ccc(s3)C(=O)NC4CC4,5.55,Dev-set
CHEMBL559780,Cc1nc2cc(ccc2s1)N3CCN(CCN4Cc5ccccc5C4)C3=O,5.4,Dev-set
CHEMBL1269335,Cc1nc2ccc(F)cc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C5CCS(=O)(=O)CC5)c6cccc(F)c6,5,Dev-set
CHEMBL270376,Cc1nc(C)c(s1)c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)F)n2C,6.1,Dev-set
CHEMBL2203612,Cc1nc2ccccc2n1[C@@H]3C[C@H]4COC[C@@H](C3)N4CC[C@H](NC(=O)C5CCC5)c6ccccc6,7.4,Dev-set
CHEMBL256471,Cc1nc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc2s1,5.5,Dev-set
CHEMBL3301626,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1c3ccc(F)cc3,5.15,Dev-set
CHEMBL3237560,Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)ccc1F,4.8,Dev-set
CHEMBL216228,Cc1nc(nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12)N4CCCC4,5,Dev-set
CHEMBL2017593,Cc1nc(nc2ccc(NC(=O)\C=C\c3ccc(Cl)cc3)cc12)N4CCC(O)(CC4)C5CC5,5.25,Dev-set
CHEMBL3237562,Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)ccc1Cl,5.4,Dev-set
CHEMBL2016731,Cc1nc(nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12)N4CCC(CC4)N5CCCC5,6.35,Dev-set
CHEMBL3415597,Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)cc(OCC(C)(C)O)n1,4.74,Dev-set
CHEMBL2016776,Cc1nc(nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12)N4CCC(CC4)N5CCCC5=O,5.43,Dev-set
CHEMBL2017588,Cc1nc(nc2ccc(NC(=O)\C=C\c3ccc(OC(F)(F)F)cc3)cc12)N4CCC(O)CC4,5.48,Dev-set
CHEMBL1673440,CC1N=CN=C1CN2CCc3c(C2=O)c4ccccc4n3C,5.5,Dev-set
CHEMBL1081746,Cc1nc(C)c(s1)c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,5.7,Dev-set
CHEMBL3410224,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1c3ccc(F)cc3F,6,Dev-set
CHEMBL487912,Cc1n[nH]cc1c2cc(cc(c2)S(=O)(=O)N3CCN(CC3)C(=O)[C@@H]4C[C@H]4c5ccc(cc5)C(F)(F)F)C(F)(F)F,7.4,Dev-set
CHEMBL2178953,Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,4.49,Dev-set
CHEMBL2017597,Cc1nc(nc2ccc(NC(=O)\C=C\c3ccc(cc3)C(F)F)cc12)N4CCC(O)(CC4)C5CC5,5.6,Dev-set
CHEMBL1258948,Cc1nc(C)c(s1)c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc45)C3)n2C,5.6,Dev-set
CHEMBL3410223,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1c3ccc(OC(F)(F)F)cc3,6,Dev-set
CHEMBL2403866,Cc1nc2cc(F)ccc2n1[C@@H]3CC[C@@H](CC3)NC[C@H]4Cc5ccc(cc5C4)C#N,7.52,Dev-set
CHEMBL1910126,Cc1nc2C(=O)N(CC(=O)NCc3cccnc3)Cc2c(c1CN)c4ccc(Cl)cc4Cl,4.1,Dev-set
CHEMBL2012951,Cc1nc2c(OC(F)F)cccc2n1c3ccc(s3)C(=O)NC4CC4,4.54,Dev-set
CHEMBL1910113,Cc1nc2C(=O)N(CCO)Cc2c(c1CN)c3ccc(Cl)cc3Cl,4.1,Dev-set
CHEMBL3128180,Cc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5cccnc5)cc3,4.92,Dev-set
CHEMBL2012958,Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N,4.28,Dev-set
CHEMBL58004,Cc1nc[n+]([O-])c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4ccccc4)c5ccccc5,5.92,Dev-set
CHEMBL565547,Cc1nc2c3CCNCCc3nc(Cc4ccccc4)n2n1,4.66,Dev-set
CHEMBL3422970,Cc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1C#N,9.06,Dev-set
CHEMBL2012179,Cc1cn(Cc2ccccc2)c3ncnc(OC4CCN(Cc5cscn5)CC4)c13,5.9,Dev-set
CHEMBL2146867,CC1CN(CCc2ccc(cc2)[N+](=O)[O-])CCN1CCc3ccc(cc3)[N+](=O)[O-],9.12,Dev-set
CHEMBL2207733,Cc1ccnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc12,5.09,Dev-set
CHEMBL1079639,Cc1ccoc1c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.7,Dev-set
CHEMBL1095150,Cc1n[nH]cc1C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,5.96,Dev-set
CHEMBL1910112,Cc1nc2C(=O)N(CC(=O)O)Cc2c(c1CN)c3ccc(Cl)cc3Cl,4.1,Dev-set
CHEMBL1458320,CC1CN(CC(C)O1)C(=S)NC(=O)c2ccc(Cl)cc2,5.2,Dev-set
CHEMBL3289795,Cc1cn(CC(O)c2ccc(Cl)cc2Cl)c(N)n1,4.48,Dev-set
CHEMBL2435858,Cc1nc(Oc2ccc(cc2)C(=O)N)ccc1CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6ccccc6,4.74,Dev-set
CHEMBL1271606,Cc1nc2ccccc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C5CCSCC5)c6cccc(F)c6,6.13,Dev-set
CHEMBL1784471,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)CO)c6ccccc6,5.22,Dev-set
CHEMBL1784406,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)C(=O)O)c6cccc(F)c6,4.25,Dev-set
CHEMBL1784384,Cc1nc2ccccc2n1[C@H]3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=O)c6ccccc6)c7ccccc7,5.7,Dev-set
CHEMBL1784465,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)c6nnn[nH]6)c7ccccc7,4.74,Dev-set
CHEMBL1784385,Cc1nc2ccccc2n1[C@H]3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)C)c6ccccc6,6,Dev-set
CHEMBL1784407,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C6(CCC6)C(=O)O)c7cccc(F)c7,4.35,Dev-set
CHEMBL1784405,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)C)c6cccc(F)c6,5.8,Dev-set
CHEMBL2315937,Cc1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@](O)(CC3)c4cncs4)c5cc(ccc5n1)C(F)(F)F,4.59,Dev-set
CHEMBL549699,Cc1nc(SCc2cc(cc(NCC#N)n2)N3CCOCC3)n(C)c1C,5,Dev-set
CHEMBL2435853,Cc1nc(Oc2ccc(cc2)C(=O)O)ccc1CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6cccc(Cl)c6,5,Dev-set
CHEMBL1421,Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,4.3,Dev-set
CHEMBL2070939,Cc1nc(sc1C)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4,Dev-set
CHEMBL1784466,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C(C)(C)C(=O)NS(=O)(=O)C)c6ccccc6,4.6,Dev-set
CHEMBL560382,Cc1nc(SCc2cc(cc(NCC#N)n2)N3CCOCC3)sc1C,5,Dev-set
CHEMBL2435852,Cc1nc(Oc2ccc(cc2)C(=O)O)ccc1CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6ccccc6,4.52,Dev-set
CHEMBL256651,CCc1oc2cc3CCN(CCCSc4nnc(c5ccc(F)c(F)c5)n4C)CCc3cc2n1,5.9,Dev-set
CHEMBL1784518,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(c(F)cc6Cl)S(=O)(=O)NC7CC7)c8cccc(F)c8,4.92,Dev-set
CHEMBL1784524,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6c(F)ccc(NS(=O)(=O)C)c6F)c7cccc(F)c7,4.44,Dev-set
CHEMBL1782081,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(NS(=O)(=O)C)c(F)cc6Cl)c7cccc(F)c7,4.5,Dev-set
CHEMBL1784509,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(c(F)cc6Cl)S(=O)(=O)N)c7cccc(F)c7,4.5,Dev-set
CHEMBL1784511,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(ccc6F)S(=O)(=O)N)c7cccc(F)c7,4.38,Dev-set
CHEMBL1784515,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(c(F)cc6Cl)S(=O)(=O)NC7CCCC7)c8cccc(F)c8,4.51,Dev-set
CHEMBL1784512,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(c(Cl)cc6F)S(=O)(=O)N)c7cccc(F)c7,4.3,Dev-set
CHEMBL1784510,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(ccc6Cl)S(=O)(=O)N)c7cccc(F)c7,4.3,Dev-set
CHEMBL1784523,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(NS(=O)(=O)C)c(F)cc6F)c7cccc(F)c7,4,Dev-set
CHEMBL1784475,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6ccc(cc6)S(=O)(=O)N)c7ccccc7,4.6,Dev-set
CHEMBL1784522,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6ccc(NS(=O)(=O)C)cc6Cl)c7cccc(F)c7,5,Dev-set
CHEMBL1784469,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6ccc7c(CC(=O)NS7(=O)=O)c6)c8ccccc8,4.5,Dev-set
CHEMBL1784464,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)C(=O)N)c7ccccc7,4.6,Dev-set
CHEMBL1784468,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)C(=O)NO)c7ccccc7,4.1,Dev-set
CHEMBL1784409,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)C(=O)O)c7ccccc7,4.3,Dev-set
CHEMBL1784470,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)C7=NOC(=S)N7)c8ccccc8,4.5,Dev-set
CHEMBL1784519,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cc(c(F)cc6Cl)S(=O)(=O)NCC(F)(F)F)c7cccc(F)c7,5.1,Dev-set
CHEMBL1909986,Cc1nc2cn(Cc3ccccc3)cc2c(c1CN)c4ccc(Cl)cc4Cl,4.85,Dev-set
CHEMBL1784467,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)c7nnn[nH]7)c8ccccc8,4.5,Dev-set
CHEMBL512975,Cc1ncc(cc1F)c2c(C)c(CNC3CCCC3)nn2c4ncccc4Cl,4.64,Dev-set
CHEMBL1784408,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6ccccc6C(=O)O)c7ccccc7,3.9,Dev-set
CHEMBL466648,Cc1ncc(cc1F)c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2c4ncccc4Cl,4.39,Dev-set
CHEMBL603052,Cc1nc2nc(oc2cc1Cl)N3CCN4CCC3CC4,4.79,Dev-set
CHEMBL1784473,Cc1nc2ccccc2n1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)c6cccc(c6)S(=O)(=O)N)c7ccccc7,4.2,Dev-set
CHEMBL411448,Cc1ncc(cc1C(=O)O)N2CCC(CN3CCC(CC3)Oc4ccc(CO)c(Cl)c4)CC2,1.43,Dev-set
CHEMBL3290349,Cc1ncc(CN[C@@H]2CCN(CCN3C(=O)C=Cc4ccc(cc34)C#N)C[C@@H]2F)cc1C#N,4,Dev-set
CHEMBL3290350,Cc1ncc(CN[C@@H]2CCN(CCN3C(=O)C=Cc4ncc(F)cc34)C[C@@H]2F)cc1C#N,3.88,Dev-set
CHEMBL2069424,Cc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,5,Dev-set
CHEMBL2147219,Cc1ncc(cn1)c2ccccc2CCNC(=O)c3ccc(nc3)C(=O)NCCCC(F)(F)F,4.7,Dev-set
CHEMBL2147214,Cc1ncc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,4.9,Dev-set
CHEMBL2147217,Cc1ncc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCOCC(F)(F)F)nc3,4.5,Dev-set
CHEMBL3290339,Cc1ncc(CNC2CCN(CCN3C(=O)C=Cc4ccc(cc34)C#N)CC2)cc1C#N,4.59,Dev-set
CHEMBL3290340,Cc1ncc(CNC2CCN(CCN3C(=O)C=Cc4ncc(F)cc34)CC2)cc1C#N,4.16,Dev-set
CHEMBL3627897,Cc1ncn(n1)c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c4ccc5[nH]c(C)nc5c4)c(Cl)c2,4.7,Dev-set
CHEMBL3585956,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4ccc(F)c(F)c4)c(C)n1,5.66,Dev-set
CHEMBL3608745,Cc1ncc(CNC2CCN(CCN3C(=O)C=Cc4ncc(Oc5ccc(cc5)S(=O)(=O)N)cc34)CC2)cc1C#N,4,Dev-set
CHEMBL2315925,Cc1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.3,Dev-set
CHEMBL3585955,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cc(F)cc(F)c4)c(C)n1,5.32,Dev-set
CHEMBL3585953,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4ccccc4F)c(C)n1,5.23,Dev-set
CHEMBL3585954,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4ccc(F)cc4)c(C)n1,5.66,Dev-set
CHEMBL3608744,Cc1ncc(CNC2CCN(CCN3C(=O)C=Cc4ncc(Oc5ccc(cc5)S(=O)(=O)N)cc34)CC2)cc1Cl,4.09,Dev-set
CHEMBL3585946,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4ccccc4)c(C)n1,5.11,Dev-set
CHEMBL1834797,Cc1ncc(s1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.6,Dev-set
CHEMBL483805,Cc1ncccc1C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,5,Dev-set
CHEMBL3218915,Cc1ncccc1C2=Nc3cn(nc3C(=O)N2C[C@H]4CCCN(C[C@H]5CCCO5)C4)c6cccc(OC(F)F)c6,5.08,Dev-set
CHEMBL3218910,Cc1ncccc1C2=Nc3cn(nc3C(=O)N2C[C@H]4CCCN(C[C@H]5CCCO5)C4)c6ccccc6,4.92,Dev-set
CHEMBL1081687,Cc1ncccc1c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.41,Dev-set
CHEMBL255158,Cc1ncccc1c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)F)n2C,5.4,Dev-set
CHEMBL1289610,Cc1ncccc1N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,4.3,Dev-set
CHEMBL1170725,Cc1ncccc1Oc2ncc(Cl)cc2NS(=O)(=O)c3ccc(Cl)c(Cl)c3,4.5,Dev-set
CHEMBL3545367,Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1,5.21,Dev-set
CHEMBL46,Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C,6.09,Dev-set
CHEMBL428411,Cc1nccn1C[C@H]2CCc3c(C2=O)c4ccccc4n3C,6.09,Dev-set
CHEMBL3703309,Cc1ncncc1c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL549595,Cc1nccn1CC(NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5ccccc5,4.5,Dev-set
CHEMBL1269885,Cc1ncnc(C)c1C(=O)N2C[C@H]3CN(CCC(C4CCN(CC4)S(=O)(=O)C)c5cccc(F)c5)C[C@H]3C2,4.81,Dev-set
CHEMBL485124,Cc1nccnc1C(=O)N2CCC(CC2)[C@H](N)Cc3cc(F)c(F)cc3F,4.3,Dev-set
CHEMBL561584,Cc1nccn1CC(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5ccccc5,4.58,Dev-set
CHEMBL3627895,Cc1ncn(n1)c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c4nc5ccc(Cl)cc5[nH]4)c(Cl)c2,5.27,Dev-set
CHEMBL1258035,Cc1ncoc1c2nnc(SCCCN[C@@H]3CC[C@@]4(CC34)c5ccc(cc5)C(F)(F)F)n2C,6.2,Dev-set
CHEMBL1258268,Cc1ncoc1c2nnc(SCCCN[C@@H]3CC[C@@]4(CC34)c5ccc(cc5F)C(F)(F)F)n2C,6.2,Dev-set
CHEMBL1258153,Cc1ncoc1c2nnc(SCCCN[C@H]3CC[C@@]4(CC34)c5ccc(cc5)C(F)(F)F)n2C,5.6,Dev-set
CHEMBL1257215,Cc1ncoc1c2nnc(SCCCN3[C@@H]4CC[C@H]3C[C@H](C4)c5ccc(cc5)C(C)(C)C)n2C,6,Dev-set
CHEMBL1257336,Cc1ncoc1c2nnc(SCCCN3[C@@H]4CC[C@H]3C[C@H](C4)c5ccc(cc5)C(F)(F)F)n2C,6.8,Dev-set
CHEMBL1257448,Cc1ncoc1c2nnc(SCCCN3[C@@H]4CC[C@H]3C[C@H](C4)c5ccc(cc5F)C(F)(F)F)n2C,6.3,Dev-set
CHEMBL1257337,Cc1ncoc1c2nnc(SCCCN3[C@@H]4CC[C@H]3C[C@H](C4)c5cccc(c5)C(F)(F)F)n2C,6.3,Dev-set
CHEMBL1079824,Cc1ncoc1c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(C)(C)C)n2C,6,Dev-set
CHEMBL485123,Cc1ncc(C)c(n1)C(=O)N2CCC(CC2)[C@H](N)Cc3cc(F)c(F)cc3F,4.07,Dev-set
CHEMBL1082111,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cc(ccc5F)C(F)(F)F)n2C,5,Dev-set
CHEMBL1082106,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(Br)cc5)n2C,6.1,Dev-set
CHEMBL1081966,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(OC(F)(F)F)cc5)n2C,6.5,Dev-set
CHEMBL1081023,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(cc5F)C(F)(F)F)n2C,6.34,Dev-set
CHEMBL1079481,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(cc5)C(F)(F)F)n2C,6,Dev-set
CHEMBL1210552,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(cc5)S(F)(F)(F)(F)F)n2C,6.1,Dev-set
CHEMBL1079823,Cc1ncoc1c2nnc(SCCCN3C[C@H]4C[C@]4(C3)c5ccc(cc5)C(C)(C)C)n2C,6.4,Dev-set
CHEMBL1081580,Cc1ncoc1c2nnc(SCCCN3C[C@H]4C[C@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.2,Dev-set
CHEMBL1081587,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(F)c(c5)C(F)(F)F)n2C,5.6,Dev-set
CHEMBL1080846,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(Cl)c(Cl)c5)n2C,6,Dev-set
CHEMBL3622958,Cc1nn(cc1CN2CC(O)C2)c3ccnc(Nc4ccc5c(c4)c(C)c(C)n5C)n3,4.9,Dev-set
CHEMBL1081747,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(Cl)cc5F)n2C,6.3,Dev-set
CHEMBL1210614,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(c5)S(F)(F)(F)(F)F)n2C,5.9,Dev-set
CHEMBL1079462,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(F)cc5)n2C,5.7,Dev-set
CHEMBL1080490,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(Cl)cc5)n2C,6.1,Dev-set
CHEMBL1081957,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(c5)C(F)(F)F)n2C,5.5,Dev-set
CHEMBL1080126,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(c(F)c5)C(F)(F)F)n2C,6.4,Dev-set
CHEMBL1079980,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(F)c5)n2C,5.7,Dev-set
CHEMBL1081934,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(OC(F)(F)F)c5)n2C,6,Dev-set
CHEMBL1258381,Cc1ncoc1c2nnc(SCCCN3CCC4(CCCc5ccc(Br)cc45)C3)n2C,5.9,Dev-set
CHEMBL1257565,Cc1ncoc1c2nnc(SCCCN3CCC4(CC4C3)c5ccccc5)n2C,5.3,Dev-set
CHEMBL1257686,Cc1ncoc1c2nnc(SCCCN3CCC4(CC4C3)c5ccc(cc5)C(F)(F)F)n2C,6.1,Dev-set
CHEMBL1257808,Cc1ncoc1c2nnc(SCCCN3CCC4(CC4C3)c5cccc(c5)C(F)(F)F)n2C,6.7,Dev-set
CHEMBL1079938,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(c5F)C(F)(F)F)n2C,6,Dev-set
CHEMBL1079461,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cccc(Cl)c5)n2C,6.5,Dev-set
CHEMBL1258833,Cc1ncoc1c2nnc(SCCCN3CCC4(CCc5ccc(Br)cc45)C3)n2C,6.1,Dev-set
CHEMBL1258713,Cc1ncoc1c2nnc(SCCCN3CCC4(CCc5c(Br)cccc45)C3)n2C,6.2,Dev-set
CHEMBL1079822,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccc(cc5)C(C)(C)C)n2C,6.2,Dev-set
CHEMBL1258949,Cc1ncoc1c2nnc(SCCCN3CCC4(CCc5cc(F)ccc45)C3)n2C,5.6,Dev-set
CHEMBL1257566,Cc1ncoc1c2nnc(SCCCN3CCC4CC4(C3)c5ccc(cc5)C(F)(F)F)n2C,5.7,Dev-set
CHEMBL1258380,Cc1ncoc1c2nnc(SCCCN3CCC4(CCCc5cc(Br)ccc45)C3)n2C,6.2,Dev-set
CHEMBL1258712,Cc1ncoc1c2nnc(SCCCN3CCC4(CCc5cc(Br)ccc45)C3)n2C,6.5,Dev-set
CHEMBL1258606,Cc1ncoc1c2nnc(SCCCN3CCC4(CCOc5ccccc45)C3)n2C,5.2,Dev-set
CHEMBL2207500,Cc1nn(C)cc1c2nc3c(N4CCN(Cc5nocn5)CC4)c(Cl)cnc3[nH]2,4.96,Dev-set
CHEMBL1257809,Cc1ncoc1c2nnc(SCCCN3CCC4CC4(CC3)c5ccc(cc5)C(F)(F)F)n2C,5.8,Dev-set
CHEMBL257536,Cc1ncoc1c2nnc(SCCCN3CCc4cc5NC(=O)COc5cc4CC3)n2C,7.2,Dev-set
CHEMBL272588,Cc1ncoc1c2nnc(SCCCN3CCc4nc5cc(ccn5c4CC3)C(F)(F)F)n2C,6.1,Dev-set
CHEMBL256475,Cc1ncoc1c2nnc(SCCCN3CCc4cc5onc(C)c5cc4CC3)n2C,5.2,Dev-set
CHEMBL271280,Cc1ncoc1c2nnc(SCCCN3CCc4cc5oc(nc5cc4CC3)C6CC6)n2C,5.4,Dev-set
CHEMBL255621,Cc1ncoc1c2nnc(SCCCN3CCc4cc5ocnc5cc4CC3)n2C,5.2,Dev-set
CHEMBL1257687,Cc1ncoc1c2nnc(SCCCN3CCC4CC4(C3)c5cccc(c5)C(F)(F)F)n2C,5.7,Dev-set
CHEMBL1257447,Cc1ncoc1c2nnc(SCCCN3CCC4CC4(C3)c5ccccc5)n2C,5.2,Dev-set
CHEMBL402215,Cc1ncoc1c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)C(F)(F)F)n2C,6.5,Dev-set
CHEMBL272775,Cc1ncoc1c2nnc(SCCCN3CCc4ccc5nc(oc5c4CC3)C(C)(F)F)n2C,5.3,Dev-set
CHEMBL1081409,Cc1ncoc1c2nnc(SCCCN3C[C@@H]4C[C@@]4(C3)c5ccc(cc5)C(F)(F)F)n2C,6.7,Dev-set
CHEMBL437792,Cc1ncoc1c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(C)(F)F)n2C,5.6,Dev-set
CHEMBL1257335,Cc1ncoc1c2nnc(SCCCNC3CC4CC4(C3)c5ccccc5)n2C,5.1,Dev-set
CHEMBL271449,Cc1ncoc1c2nnc(SCCCN3CCc4ccc5oc(nc5c4CC3)C(F)(F)F)n2C,5.9,Dev-set
CHEMBL256659,Cc1ncoc1c2nnc(SCCCN3CCc4ccc5nc(oc5c4CC3)C(F)(F)F)n2C,5.3,Dev-set
CHEMBL271511,Cc1ncoc1c2nnc(SCCCN3CCc4nc5ccc(cn5c4CC3)C(F)(F)F)n2C,5.7,Dev-set
CHEMBL255619,Cc1ncoc1c2nnc(SCCCN3CCc4cc5oc(CC6CC6)nc5cc4CC3)n2C,6,Dev-set
CHEMBL1230468,Cc1nn(C)c(C)c1NS(=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4,4.55,Dev-set
CHEMBL2207503,Cc1nn(C)cc1c2nc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)c(Cl)cnc3[nH]2,4.6,Dev-set
CHEMBL445464,Cc1nnc2c3cc(c4ccccc4)c(nc3ccn12)c5ccc(CN6CCC(CC6)c7n[nH]c(n7)c8ccccn8)cc5,5.56,Dev-set
CHEMBL460893,Cc1nn(cc1CN2CCC3(CC2)OCc4ccccc34)c5ccccc5,6.13,Dev-set
CHEMBL3622956,Cc1nn(cc1CN2CC(O)C2)c3ccnc(Nc4ccc5c(c4)c(Cl)c(C)n5C)n3,4.62,Dev-set
CHEMBL471299,Cc1nn(cc1CN2CCC3(CC2)OCc4ccccc34)c5c(Cl)cccc5NS(=O)(=O)C,4.77,Dev-set
CHEMBL522771,Cc1ncsc1C(=O)N(CC2=CC(=O)Nc3c(F)cccc23)c4cccc(Cl)c4,4.92,Dev-set
CHEMBL3198632,Cc1nn(c(O)c1\C=N\c2sc3CCCc3c2C#N)c4cccc5ccccc45,5.2,Dev-set
CHEMBL488730,Cc1nnc([nH]1)c2cc(cc(c2)S(=O)(=O)N3CCN(CC3)C(=O)[C@@H]4C[C@H]4c5ccc(cc5)C(F)(F)F)C(F)(F)F,5.89,Dev-set
CHEMBL512520,Cc1nn(cc1CN2CCC3(CC2)OCc4ccccc34)c5ncccc5Cl,5.11,Dev-set
CHEMBL271083,Cc1ncoc1c2nnc(SCCCN3CCc4cc5oc(nc5cc4CC3)C(F)(F)C(F)(F)F)n2C,6.7,Dev-set
CHEMBL1819270,Cc1nn2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,4.52,Dev-set
CHEMBL2414670,Cc1noc(C[C@@H]2CC[C@H](CC2)c3ccc(cc3)N4CCOc5ncnc(N)c5C4=O)n1,4.52,Dev-set
CHEMBL1801188,Cc1nnc(N2CC[C@@H](F)C2)c3nn(c(C)c13)c4ccc(OCC(F)(F)F)cc4,6.5,Dev-set
CHEMBL2069416,Cc1nn(nc1C(=O)N[C@@H]2COc3cccc(c3C2)c4ccncc4)c5ccccc5,5.4,Dev-set
CHEMBL3622446,Cc1nnc2CCc3cc(ccc3n12)c4cncc(c4)[C@@](C)(O)C(F)(F)F,4.52,Dev-set
CHEMBL1371285,CCC(=O)\C=C\C1C(=CCCC1(C)C)C,4.4,Dev-set
CHEMBL1808646,Cc1noc(c1CCN2Cc3ccc(\C=C\C(=O)NO)cc3C2)c4ccccc4,4.52,Dev-set
CHEMBL1910311,Cc1noc(Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26)n1,5.7,Dev-set
CHEMBL372575,Cc1noc(n1)\C(=C\c2cccc(c2)c3cc(cc4cccnc34)C(C)(C)S(=O)(=O)C)\c5ccc(cc5)S(=O)(=O)C,4.3,Dev-set
CHEMBL499477,Cc1noc(n1)\C(=C\c2cccc(c2)N3C=C(C(=O)Nc4c(Cl)cncc4Cl)C(=O)c5cccnc35)\c6ccc(cc6)S(=O)(=O)C,6.17,Dev-set
CHEMBL2179510,Cc1noc(n1)c2ccc3c(c2)c4CCCCc4n3CCCSc5cc(F)cc(F)c5,5,Dev-set
CHEMBL564547,Cc1noc(n1)C2CCN(CC2)C(=O)NC3CC3c4ccccc4,4.52,Dev-set
CHEMBL401576,Cc1noc2cc3CCN(CCCSc4nnc(c5ccc(cc5)C(F)(F)F)n4C)CCc3cc12,6.9,Dev-set
CHEMBL2324355,Cc1nocc1C(=O)Nc2ccc(c(N)n2)c3ccccc3OC(F)(F)F,4.52,Dev-set
CHEMBL3192210,Cc1oc(\C=N\Nc2ccc(cc2)C(=O)O)cc1,5,Dev-set
CHEMBL397429,Cc1oc(nc1)c2ccc3CCN(CCCSc4nnc(c5cc6ccccc6[nH]5)n4C)CCc3c2,7.3,Dev-set
CHEMBL2165094,Cc1oc(c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c(c1)C(=O)N,5,Dev-set
CHEMBL3608684,Cc1nsc(n1)c2nnc3CN(CCn23)C(=O)c4ccc(F)cc4,4.3,Dev-set
CHEMBL1255595,Cc1oc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)cc1,8.55,Dev-set
CHEMBL3608741,Cc1nsc(n1)c2nnc3[C@@H](CCO)N(CCn23)C(=O)c4ccc(F)cc4,4.3,Dev-set
CHEMBL244276,Cc1oc(nc1)c2ccc3CCN(CCCSc4nnc(c5ccc6[nH]ccc6c5)n4C)CCc3c2,7.4,Dev-set
CHEMBL256755,Cc1oc(cc1)c2nc(NC(=O)COc3ccccc3CCN4CCOCC4)cc(n2)n5nc(C)cc5C,6.7,Dev-set
CHEMBL271072,Cc1oc2c(Br)c3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.3,Dev-set
CHEMBL244084,Cc1oc(nc1)c2ccc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2,6.1,Dev-set
CHEMBL244277,Cc1oc(nc1)c2ccc3CCN(CCCSc4nnc(c5cccn5C)n4C)CCc3c2,6.3,Dev-set
CHEMBL244275,Cc1oc(nc1)c2ccc3CCN(CCCSc4nnc(c5cccs5)n4C)CCc3c2,6.5,Dev-set
CHEMBL256468,Cc1oc(nc1CCOc2ccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)cc2)c5ccccc5,4.74,Dev-set
CHEMBL272336,Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccc(Cl)cc5,5.89,Dev-set
CHEMBL429734,Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5cccc(Cl)c5,5.74,Dev-set
CHEMBL255389,Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccccc5,5.21,Dev-set
CHEMBL3582324,Cc1oc(nn1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,5.49,Dev-set
CHEMBL563011,Cc1oc(SCc2cc(cc(NCC#N)n2)N3CCOCC3)nc1C,5,Dev-set
CHEMBL272694,Cc1oc2c(C)c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.3,Dev-set
CHEMBL255806,Cc1oc2c(Br)c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.6,Dev-set
CHEMBL1096192,Cc1oc(nn1)c2ccc(F)c(c2)C3=C4C=CC=C(N4C=CC3=O)c5ccc(F)cc5F,4.7,Dev-set
CHEMBL256481,Cc1oc2c(C)c3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.8,Dev-set
CHEMBL399726,Cc1oc(nn1)c2ccc(CN3C[C@H](N)[C@@H](C3)C(=O)N4CCC[C@H]4C#N)cc2,3.78,Dev-set
CHEMBL257901,Cc1oc2c(C)c3CCN(CCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,4.9,Dev-set
CHEMBL402015,Cc1oc2c(Br)c3CCN(CCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.2,Dev-set
CHEMBL1257925,Cc1oc(c(C)n1)c2nnc(SCCCN3CCC4CC4(CC3)c5ccc(cc5)C(F)(F)F)n2C,5.9,Dev-set
CHEMBL3218481,Cc1oc2cc(cc(Oc3ccc(cc3)C#N)c2c1)C(=O)Nc4cnc(C)cn4,5.4,Dev-set
CHEMBL3218480,Cc1oc2cc(cc(Oc3ccc(cc3)S(=O)(=O)C)c2c1)C(=O)Nc4cnc(C)cn4,4.66,Dev-set
CHEMBL403815,Cc1oc2cc(Cl)c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2n1,5.8,Dev-set
CHEMBL271073,Cc1oc2cc3CCN(CCCCSc4nnc(c5ocnc5C)n4C)CCc3cc2n1,4.3,Dev-set
CHEMBL439065,Cc1oc2cc3CCN(CCCSc4nnc(c5ccc(cc5)C(F)(F)F)n4C)CCc3cc2n1,5.4,Dev-set
CHEMBL269995,Cc1oc2cc3CCN(CCCSc4nnc(c5ccc(F)c(F)c5)n4C)CCc3cc2n1,5,Dev-set
CHEMBL269959,Cc1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5,Dev-set
CHEMBL256653,Cc1oc2cc3CCN(CCCSc4nnc(c5cccnc5)n4C)CCc3cc2n1,4.3,Dev-set
CHEMBL256650,Cc1oc2cc3CCN(CCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,4.3,Dev-set
CHEMBL1784340,Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,4,Dev-set
CHEMBL402422,Cc1oc2ccc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3c2n1,4.9,Dev-set
CHEMBL255827,Cc1oc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc2n1,4.5,Dev-set
CHEMBL1819259,Cc1onc(C)c1c2[nH]c3ccccc3c2CCNCc4ccc(\C=C\C(=O)NO)cc4,4.51,Dev-set
CHEMBL270209,Cc1oc2cc3CCN(CCCSc4nnc(C5CCOCC5)n4C)CCc3cc2n1,4.2,Dev-set
CHEMBL1910313,Cc1onc(C)c1Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26,6.1,Dev-set
CHEMBL595944,Cc1occc1c2nc(N)c(OC[C@@H](N)Cc3c[nH]c4ccccc34)cc2c5cnc6[nH]nc(C)c6n5,4.98,Dev-set
CHEMBL243709,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccccc5)n4C)CCc3c2,5.7,Dev-set
CHEMBL243899,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(C)n4C)CCc3c2,6.1,Dev-set
CHEMBL395742,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc(C)cc5)n4C)CCc3c2,7.6,Dev-set
CHEMBL243896,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc(cc5)C#N)n4C)CCc3c2,7.7,Dev-set
CHEMBL243897,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc(cc5)C(F)(F)F)n4C)CCc3c2,7.2,Dev-set
CHEMBL397222,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc(Cl)c(Cl)c5)n4C)CCc3c2,8,Dev-set
CHEMBL244279,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc(Cl)cc5)n4C)CCc3c2,7.6,Dev-set
CHEMBL243708,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccc6nc(C)c(C)nc6c5)n4C)CCc3c2,6.5,Dev-set
CHEMBL244278,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5cccc(Cl)c5)n4C)CCc3c2,7.1,Dev-set
CHEMBL243707,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2,6.9,Dev-set
CHEMBL244086,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5cccs5)n4C)CCc3c2,6.9,Dev-set
CHEMBL244087,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccccc5Cl)n4C)CCc3c2,7.2,Dev-set
CHEMBL243859,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(C5CCCC5)n4C)CCc3c2,6.1,Dev-set
CHEMBL395743,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5cccn5C)n4C)CCc3c2,6.6,Dev-set
CHEMBL244280,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5cccc(F)c5)n4C)CCc3c2,6.6,Dev-set
CHEMBL244085,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccncc5)n4C)CCc3c2,6.1,Dev-set
CHEMBL243898,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(c5ccccn5)n4C)CCc3c2,6.6,Dev-set
CHEMBL242598,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(C5CCOCC5)n4C)CCc3c2,5.4,Dev-set
CHEMBL1797387,Cc1onc(c1NC(=O)OCc2c(F)cccc2Cl)c3c(Cl)cccc3Cl,4.58,Dev-set
CHEMBL243474,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(n4C)C(C)(C)C)CCc3c2,6.4,Dev-set
CHEMBL2203764,Cc1onc(CN2CCN(CC2)c3c(Cl)cnc4[nH]c(nc34)c5cn(C)nc5C6CC6)c1,5.6,Dev-set
CHEMBL1797410,Cc1onc(c1CC(=O)NCc2ccc(OCC(F)(F)F)nc2)c3c(Cl)cccc3Cl,4.58,Dev-set
CHEMBL2207501,Cc1onc(CN2CCN(CC2)c3c(Cl)cnc4[nH]c(nc34)c5cn(C)nc5C)n1,5.02,Dev-set
CHEMBL1910310,Cc1onc(Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26)c1,6.1,Dev-set
CHEMBL243900,Cc1onc(c1)c2ccc3CCN(CCCSc4nnc(n4C)C(F)(F)F)CCc3c2,6.5,Dev-set
CHEMBL2207518,Cc1onc(CN2CCN(CC2)c3c(Cl)cnc4[nH]c(nc34)c5cn(C)nc5C)c1,5.2,Dev-set
CHEMBL2204938,Cc1onc(n1)[C@@]2(N[C@@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,6.3,Dev-set
CHEMBL2204935,Cc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.76,Dev-set
CHEMBL3582318,Cc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cn[nH]c7,5.38,Dev-set
CHEMBL3582317,Cc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,5.07,Dev-set
CHEMBL3582321,Cc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(CC8CC8)c7,5.49,Dev-set
CHEMBL2204933,Cc1onc(n1)[C@@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6,5.7,Dev-set
CHEMBL2204937,Cc1onc(n1)[C@]2(N[C@@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,6.3,Dev-set
CHEMBL2204936,Cc1onc(n1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.8,Dev-set
CHEMBL2203765,Cc1onc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(cc5)N6CCOCC6)c1,4.48,Dev-set
CHEMBL2070944,Cc1sc(nc1C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4.8,Dev-set
CHEMBL2204932,Cc1onc(n1)[C@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6,6.4,Dev-set
CHEMBL490153,CCC(=O)c1cc(c2ccc(Cl)cc2)n(c1C)c3ccc(cc3)S(=O)(=O)N,4.7,Dev-set
CHEMBL244083,Cc1onc(n1)c2cccc(c2)C(=O)N[C@@H]3CC[C@@H](CCN4CCc5ccc(cc5CC4)S(=O)(=O)C)CC3,5.6,Dev-set
CHEMBL651,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2,5.01,Dev-set
CHEMBL1304667,Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C,5.1,Dev-set
CHEMBL2204940,Cc1onc(n1)C2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7noc(C)n7,5.9,Dev-set
CHEMBL1256661,CCC(=O)c(c1)ccc(c12)Sc3c(cccc3)N2CCCN(C)C,5.6,Dev-set
CHEMBL53321,CCC(=O)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5.71,Dev-set
CHEMBL596,CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3,5.74,Dev-set
CHEMBL567288,CCC(=O)N(Cc1ccc2ccccc2c1)C3CCNCC3,4.9,Dev-set
CHEMBL1649930,CCC(=O)N1CCc2c(C1)nc(C)n2[C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5cccc(F)c5,5.3,Dev-set
CHEMBL252031,CCC(=O)NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12,6.7,Dev-set
CHEMBL253022,CCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,6.8,Dev-set
CHEMBL1957791,CCC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c(Cl)c2,5.55,Dev-set
CHEMBL300117,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2,5.56,Dev-set
CHEMBL1289093,CCC(O)(c1cn(Cc2ccc3c(c(CO)sc3c2)c4ccccc4)nn1)C(F)(F)F,4.9,Dev-set
CHEMBL3613449,CCC(C)[C@@H](CN1CCC(C)(CC1)c2cccc(F)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,5.8,Dev-set
CHEMBL286013,CCC(C)(C)C(=O)O,4.9,Dev-set
CHEMBL1761534,CCC(CC)(CCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1)C(=O)O,6.4,Dev-set
CHEMBL1091720,CCC(C)(C)Cc1c[nH]c(CCc2ccc(cc2)c3ccccn3)n1,5.92,Dev-set
CHEMBL1570350,CCc(c1O)cc(Cl)c(OC)c1C(=O)NC[C@@H]2CCN(C2)CC,5.5,Dev-set
CHEMBL522697,CCC(C)C(C)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,6.05,Dev-set
CHEMBL1223602,CCC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@]34CNC[C@H]3C4,5.9,Dev-set
CHEMBL1409985,CCC(C)Nc1ccc(NC(C)CC)cc1,4.85,Dev-set
CHEMBL299390,CCC(CC)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5.83,Dev-set
CHEMBL1080969,CCC(CC)N([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,5.11,Dev-set
CHEMBL2314055,CCC(CC)N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F,4.3,Dev-set
CHEMBL1271275,CCC(CC)NC(=O)CCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,5.5,Dev-set
CHEMBL2333620,CCC(CC)Nc1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,5.15,Dev-set
CHEMBL1084401,CCC(CC)NCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,6.49,Dev-set
CHEMBL1343147,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,4.95,Dev-set
CHEMBL1823052,CCC(CO)NS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,5.29,Dev-set
CHEMBL64391,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4,4.4,Dev-set
CHEMBL2012836,CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c2ccc(F)cc2,6.02,Dev-set
CHEMBL2325982,CCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,5.19,Dev-set
CHEMBL1289446,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)N)nn1)C(F)(F)F,4.77,Dev-set
CHEMBL2010824,CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c2ccc(F)cc2,4.88,Dev-set
CHEMBL1289328,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)N(C)C)nn1)C(F)(F)F,4.7,Dev-set
CHEMBL2012837,CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c2ccc(F)cc2,5.57,Dev-set
CHEMBL2012838,CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2,5,Dev-set
CHEMBL1289215,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)C)nn1)C(F)(F)F,5.4,Dev-set
CHEMBL1289329,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)NC)nn1)C(F)(F)F,4.7,Dev-set
CHEMBL1290765,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)O)nn1)C(F)(F)F,4.7,Dev-set
CHEMBL1290649,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(=O)OC)nn1)C(F)(F)F,5.2,Dev-set
CHEMBL1289094,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(C)(C)O)nn1)C(F)(F)F,5.6,Dev-set
CHEMBL1289214,CCC(O)(c1cn(Cc2ccc3c(c4ccccc4)c(sc3c2)C(C)O)nn1)C(F)(F)F,5.4,Dev-set
CHEMBL53871,CCC(O)(CC)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,4.8,Dev-set
CHEMBL53866,CCC(O)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,5.66,Dev-set
CHEMBL1204054,CCC[C@@]1(O)[C@H](C)CN(C[C@@H]1C)C(=O)[C@@H]2[C@@H](c3c(F)cc(F)cc3)CN(C2)c4cccnn4,8,Dev-set
CHEMBL1079667,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccccc5)n2C,5.8,Dev-set
CHEMBL1671908,CCC1=C(C)CC(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O,4.13,Dev-set
CHEMBL3577935,CCC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)N(C)C(C)C,4.49,Dev-set
CHEMBL3604693,CCc1c(C)c2OCC(=O)Nc2nc1CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4,6.15,Dev-set
CHEMBL216281,CCc1c(CC)n(C)c2CCC\C(=N/OC(=O)Nc3ccccc3)\c12,4.52,Dev-set
CHEMBL3577945,CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C,5.74,Dev-set
CHEMBL388489,CCC1(CNCCC#N)CN(C1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,3.8,Dev-set
CHEMBL40,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,2.52,Dev-set
CHEMBL3577942,CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](NC(=O)c3cc(ccc3NC(=O)NCC)C(F)(F)F)C2=O)N(C)C(C)C,4.85,Dev-set
CHEMBL217133,CCc1c(C)[nH]c2CCC\C(=N/NC(=O)Nc3ccccc3)\c12,4.68,Dev-set
CHEMBL217347,CCc1c(C)[nH]c2CCC\C(=N/OC(=O)Nc3ccccc3)\c12,4.52,Dev-set
CHEMBL567916,CCc1n[nH]c(CC)c1Oc2cc(Cl)cc(c2)C#N,4.41,Dev-set
CHEMBL36,CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,4.4,Dev-set
CHEMBL2441418,CCc1c(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)ccc5C(=O)OCc15,4.57,Dev-set
CHEMBL564812,CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(c3ncccc3Cl)n1c4ccc(C)nc4,4.82,Dev-set
CHEMBL2425952,CCC1=Nc2c(Cc3ccc(cc3)C(=O)NO)cccc2C(=O)N1CCc4ccccc4,5.33,Dev-set
CHEMBL476723,CCC1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.3,Dev-set
CHEMBL2380439,CCC1(Oc2ccccc2C(=N1)N)c3cccc(c3)c4cncnc4,5.8,Dev-set
CHEMBL449542,CCc1cc(Oc2cc(Cl)ccc2CNC)ccc1Cl,5.94,Dev-set
CHEMBL2105617,CCC1C2CC3C4N(C)c5ccccc5C46CC(C2[C@H]6O)N3C1O,5.98,Dev-set
CHEMBL214377,CCc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.13,Dev-set
CHEMBL2376796,CCc1ccc2c(nc(N)nc2c1)N3CC(C3)NC,5.6,Dev-set
CHEMBL271971,CCC1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(CO)c(Cl)c4)CC2)C(=O)O1,1.55,Dev-set
CHEMBL1095789,CCc1cc(n[nH]1)C(=O)N[C@@H]2CC(C)(C)Oc3nc(c4ccc(Cl)cc4Cl)c(cc23)c5ccc(Cl)cc5,5.92,Dev-set
CHEMBL554054,CCc1cc(ccc1)N(C)C(=N)Nc2cccc(c23)cccc3,5,Dev-set
CHEMBL1814154,CCc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Br)cc3)C(=O)NC(C)(C)c4nnnn4C,4.64,Dev-set
CHEMBL1585777,CCc1ccc(\C=C\C(=O)C2=C(O)C(=O)C=CC(=C2)Br)cc1,5.9,Dev-set
CHEMBL551883,CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2,4.65,Dev-set
CHEMBL3134098,CCC1(C)NC(=O)c2cc(cc(Cl)c2NC1=O)S(=O)(=O)Nc3ccc(F)cc3F,4,Dev-set
CHEMBL388488,CCC1(CN)CN(C1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,4.3,Dev-set
CHEMBL2376797,CCc1ccc2c(nc(N)nc2c1)N3CC[C@H](C3)NC,5.6,Dev-set
CHEMBL2376795,CCc1ccc2c(nc(N)nc2c1)N3CCNCC3,5.8,Dev-set
CHEMBL507721,CCc1cc(Oc2ccc(F)cc2CNC)ccc1Cl,5.34,Dev-set
CHEMBL3425802,CCc1cc2OCC(=O)Nc2nc1CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4,4.22,Dev-set
CHEMBL271631,CCc1nc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2s1,6.6,Dev-set
CHEMBL3237556,CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)n1,5.2,Dev-set
CHEMBL1771460,CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)c4ccccc4C)c5c(C)onc5C)c1,5.3,Dev-set
CHEMBL2376800,CCc1cnc2c(nc(N)nc2c1)N3CC(C3)NC,4.46,Dev-set
CHEMBL2376801,CCc1cnc2c(nc(N)nc2c1)N3CC[C@H](C3)NC,4.36,Dev-set
CHEMBL598555,CCc1ccc2oc(nc2n1)N3CCN4CCC3CC4,4.56,Dev-set
CHEMBL1771458,CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)c4ccccc4C)c5cncnc5)c1,5.3,Dev-set
CHEMBL1771456,CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)c4ccccc4C)c5ccc6OCOc6c5)c1,5.3,Dev-set
CHEMBL1398931,CCc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1,4.93,Dev-set
CHEMBL1408585,CCC1CCCCN1C(=S)NC(=O)c2cccs2,6.5,Dev-set
CHEMBL300907,CCc1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,2.46,Dev-set
CHEMBL184412,CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(NS(=O)(=O)C)cc23,5.52,Dev-set
CHEMBL2146802,CCCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,7.8,Dev-set
CHEMBL2376799,CCc1cnc2c(nc(N)nc2c1)N3CCN(C)CC3,4.57,Dev-set
CHEMBL3703264,CCc1cncc(c1)c2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5.35,Dev-set
CHEMBL561739,CCc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.79,Dev-set
CHEMBL436673,CCc1ccccc1Oc2cc(C)ncc2CN(C)C,4.7,Dev-set
CHEMBL1271476,CCc1cccc(NC(=O)NC2=CC=CN(Cc3ccccc3Cl)C2=O)c1,5,Dev-set
CHEMBL255567,CCc1nc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc2s1,5.9,Dev-set
CHEMBL576256,CCc1n[nH]c(CC)c1Oc2cc(C)cc(c2)C#N,4,Dev-set
CHEMBL256477,CCc1nn(C)c2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc12,6,Dev-set
CHEMBL1095121,CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(nc12)N4CCN[C@H](C)C4,5.85,Dev-set
CHEMBL2070940,CCc1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4,Dev-set
CHEMBL2435856,CCc1nc(Oc2ccc(cc2)C(=O)O)ccc1CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6ccccc6,4.52,Dev-set
CHEMBL565829,CCc1n[nH]c(CC)c1Oc2cc(cc(c2)C#N)C#N,5.01,Dev-set
CHEMBL1782578,CCC1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,5.92,Dev-set
CHEMBL2204264,CCc1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.3,Dev-set
CHEMBL1834798,CCc1ncc(s1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.64,Dev-set
CHEMBL1771459,CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)c4ccccc4C)c5cnc(nc5)C#N)c1,6.7,Dev-set
CHEMBL1771457,CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)c4ccccc4C)c5cnccc5C#N)c1,6.7,Dev-set
CHEMBL1099069,CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(nc12)N4CCNCC4,5.29,Dev-set
CHEMBL1819274,CCc1nn2ccccc2c1CCN(Cc3ccc(\C=C\C(=O)NO)cc3)C(C)C,5.12,Dev-set
CHEMBL256442,CCc1nc2ccc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2s1,6.8,Dev-set
CHEMBL403804,CCc1nc2ccc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3c2s1,5.5,Dev-set
CHEMBL2023930,CCc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCN4CCCCC4)nn3,5.4,Dev-set
CHEMBL256482,CCc1oc2c(Br)c3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.8,Dev-set
CHEMBL560182,CCc1oc(CCc2cc(cc(NCC(F)(F)F)n2)N3CCOCC3)nc1C,5.8,Dev-set
CHEMBL272378,CCc1oc2c(Br)c3CCN(CCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.6,Dev-set
CHEMBL255417,CCc1oc2c(Br)c3CCN(CCc3cc2n1)C(C)CCSc4nnc(c5cccc6nc(C)ccc56)n4C,5.5,Dev-set
CHEMBL403181,CCc1noc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc12,6,Dev-set
CHEMBL1671904,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC,4.48,Dev-set
CHEMBL1671888,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)\C(=N\OCOCCOC)\C(C)C(O)C1(C)O,4.44,Dev-set
CHEMBL1671887,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,4.1,Dev-set
CHEMBL52348,CCCc1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,4.59,Dev-set
CHEMBL3582325,CCc1oc(nn1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,5.37,Dev-set
CHEMBL1673437,CCCC1NC(C)C2N1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4,4.9,Dev-set
CHEMBL3237557,CCCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)n1,5.2,Dev-set
CHEMBL562677,CCc1oc(CCc2cc(cc(NCCOC)n2)N3CCOCC3)nc1C,6.05,Dev-set
CHEMBL255778,CCc1oc2c(Br)c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.9,Dev-set
CHEMBL551197,CCc1oc(SCc2cc(cc(NCC#N)n2)N3CCOCC3)nc1C,5.08,Dev-set
CHEMBL560921,CCc1oc(CCc2cc(cc(NCCC#N)n2)N3CCOCC3)nc1C,5.8,Dev-set
CHEMBL571013,CCc1oc(CCc2cc(cc(NC)n2)N3CCOCC3)nc1C,6.08,Dev-set
CHEMBL442456,CCc1oc2ccc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3c2n1,5.2,Dev-set
CHEMBL272302,CCc1oc2cc3CCN(CCCSc4nnc(c5cccnc5)n4C)CCc3cc2n1,4.8,Dev-set
CHEMBL3582320,CCc1onc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,5.02,Dev-set
CHEMBL384043,CCc1oc2ccc(CN3CCC(CC3)NC(=O)C4=CC(=O)c5ccc(F)cc5O4)cc2n1,4.7,Dev-set
CHEMBL257524,CCc1oc2c(C)c3CCN(CCc3cc2n1)C(C)CCSc4nnc(c5cccc6nc(C)ccc56)n4C,5.4,Dev-set
CHEMBL269994,CCc1oc2c(C)c3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.8,Dev-set
CHEMBL401752,CCc1oc2c(C)c3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,6.3,Dev-set
CHEMBL401777,CCc1oc2c(C)c3CCN(CCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,5.6,Dev-set
CHEMBL557648,CCc1oc(CCc2cc(cc(NC(C)C)n2)N3CCOCC3)nc1C,6.27,Dev-set
CHEMBL3703285,CCC1Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncc(c5)C#CC,5.1,Dev-set
CHEMBL556183,CCc1oc(CCc2cc(cc(NCC#N)n2)N3CCOCC3)nc1C,5.37,Dev-set
CHEMBL559987,CCc1oc(CCc2cc(cc(NC(=O)C)n2)N3CCOCC3)nc1C,5.15,Dev-set
CHEMBL3703214,CCC1Oc2ccc(Br)cc2C3(COC(=N3)N)C14COC4,5,Dev-set
CHEMBL427836,CCc1oc2ccc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3c2n1,5.3,Dev-set
CHEMBL3703283,CCC1Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL272546,CCc1oc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc2n1,5.2,Dev-set
CHEMBL1520,CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4,4.1,Dev-set
CHEMBL1224092,CCCC1(CCCN1)C(=O)c2ccc3[nH]ncc3c2,5,Dev-set
CHEMBL1078231,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC13CCN(CC3)C4(C)CCN(CC4)C(=O)c5c(C)ncnc5C,4.92,Dev-set
CHEMBL207690,CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc23)ccc4c(noc14)C(F)(F)F,5,Dev-set
CHEMBL1224164,CCCC1(CCCN1)C(=O)c2ccc3[nH]ccc3c2,5,Dev-set
CHEMBL564536,CCc1sc(CCc2cc(cc(NC(C)c3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)N4CCOCC4)nc1C,7.44,Dev-set
CHEMBL223997,CCCC#Cc1cc(cs1)c2n[nH]c3c2Cc4cc(CN5CCN(C)CC5)ccc34,5.74,Dev-set
CHEMBL2324344,CCCC(=O)C1CCN(CC1)c2ncnc3CCN(Cc23)C(=O)c4ccc(cc4)c5ccccc5,5.11,Dev-set
CHEMBL1649932,CCCC(=O)N1CCc2c(C1)nc(C)n2[C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5cccc(F)c5,5.22,Dev-set
CHEMBL1521373,CCc1nnc(NC(=O)CSc2nc(cc(c3ccc(OC)cc3)c2C#N)c4ccccc4)s1,5.9,Dev-set
CHEMBL1224024,CCCC1(CCCN1)C(=O)c2ccc(Cl)c(Cl)c2,5.51,Dev-set
CHEMBL2325412,CCc1cc(ccc1C)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL2023922,CCc1cc(ccc1NC(=O)c2ccccc2F)c3oc(NCCCN4CCCCC4)nn3,4.6,Dev-set
CHEMBL1224165,CCCC1(CCCN1)C(=O)c2cc(F)c3[nH]ccc3c2,5.23,Dev-set
CHEMBL515004,CCCC1=Nc2ccccc2C(=O)N1c3ccc(OCCCN4CCCC4)cc3,5.55,Dev-set
CHEMBL1224089,CCCC1(CCCN1)C(=O)c2ccc(N)c(Cl)c2,5,Dev-set
CHEMBL567417,CCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(N)cn5)cccc2O1,5.46,Dev-set
CHEMBL448,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,3.88,Dev-set
CHEMBL1330355,CCCCC(CC)CNCC(CC)CCCC,5,Dev-set
CHEMBL3237574,CCCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)ccc1OC,5.4,Dev-set
CHEMBL1323699,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)C,4.55,Dev-set
CHEMBL3703288,CCCC1Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncnc5,5,Dev-set
CHEMBL1271069,CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C,5,Dev-set
CHEMBL1271174,CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)Cc3ccccc3,6.4,Dev-set
CHEMBL1271070,CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)CCN(C)C,6.1,Dev-set
CHEMBL1234898,CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3,6.9,Dev-set
CHEMBL400235,CCCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,6.7,Dev-set
CHEMBL402826,CCCc1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,6.2,Dev-set
CHEMBL3577937,CCCC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)N(C)C(C)C,6.44,Dev-set
CHEMBL252228,CCCC(=O)NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12,6.6,Dev-set
CHEMBL192,CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4,3.8,Dev-set
CHEMBL1201147,CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,5.15,Dev-set
CHEMBL3703289,CCCC1Oc2ccc(cc2C3(COC(=N3)N)C14COC4)c5cncc(c5)C#CC,5.27,Dev-set
CHEMBL3237579,CCCc1nc(Nc2cc(NCCN)nnc2C(=O)N)ccc1OC,5,Dev-set
CHEMBL2146806,CCCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cnccc4C2=O,7.3,Dev-set
CHEMBL549984,CCCCC(NC(=O)CC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccc(OC)nc4,6,Dev-set
CHEMBL1922933,CCCCC[C@@H](Cc1ccc(cc1)C(=O)NCCC(=O)O)C(=O)c2cc3cc(Cl)ccc3n2c4cccc(c4)C(F)(F)F,5.43,Dev-set
CHEMBL559612,CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1,5.05,Dev-set
CHEMBL1080046,CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCN(Cc4cc[nH]n4)CCc3c2,5.6,Dev-set
CHEMBL1513,CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5,3.71,Dev-set
CHEMBL1223601,CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@]34CNC[C@H]3C4,5.7,Dev-set
CHEMBL1088803,CCCCC(N1CCOCC1)C(O)(c2cccnc2)c3cccnc3,4.44,Dev-set
CHEMBL562847,CCCCC(NC(=O)CC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)C4=CNC(=O)C=C4,4.5,Dev-set
CHEMBL3326188,CCCCCc1ccc(cc1)c2ccoc2C(=O)NNC(=O)c3ccc(O)c(c3)[N+](=O)[O-],6,Dev-set
CHEMBL24510,CCCCc1ccc(nc1)C(=O)O,5.25,Dev-set
CHEMBL3093982,CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1,7.24,Dev-set
CHEMBL1449245,CCCCCC\C(=C/c1ccccc1)\C=O,7.3,Dev-set
CHEMBL1442113,CCCCCCc1ccc(cc1)c2ccc(cc2)C#N,5.2,Dev-set
CHEMBL2325207,CCCCCCC#Cc1cccc(C#CCCCCCC)[n+]1C,5.7,Dev-set
CHEMBL8747,CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1,4.45,Dev-set
CHEMBL1088804,CCCCCCC(N1CCOCC1)C(O)(c2cccnc2)c3cccnc3,4.56,Dev-set
CHEMBL2069499,CCCCC1(CCCC)N[C@H](Cc2c1[nH]c3ccccc23)c4nc(c[nH]4)c5ccccc5,6.82,Dev-set
CHEMBL1499545,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,6.45,Dev-set
CHEMBL15712,CCCCCCCC\C=C/CCCCCCCC(=O)N(CCO)CCO,4.5,Dev-set
CHEMBL1323529,CCCCCCCCCCC\C=C/C(C)(C)\C=C/CCCC(=O)O,4.85,Dev-set
CHEMBL1671885,CCCCCCCCC(=O)NCc1ccc(CC(O)CO)c(OC)c1,7,Dev-set
CHEMBL8659,CCCCCCCC\C=C/CCCCCCCC(=O)O,4.98,Dev-set
CHEMBL3590463,CCCCCCCc1cccc([n+]1C)CCCCCCC,9.6,Dev-set
CHEMBL3590462,CCCCCCc1cccc([n+]1C)CCCCCC,7.9,Dev-set
CHEMBL192566,CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C,4.65,Dev-set
CHEMBL3590465,CCCCCCCCCc1cccc([n+]1C)CCCCCCCCC,8.5,Dev-set
CHEMBL1506537,CCCCCCCCC(=O)OCC=C,4.1,Dev-set
CHEMBL463585,CCCCC1(CCNC1)c2ccc3[nH]ccc3c2,5.36,Dev-set
CHEMBL153062,CCCCCCCCCc1ccc(O)cc1,4.5,Dev-set
CHEMBL486696,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,5.3,Dev-set
CHEMBL3590468,CCCCCCCCCCC#Cc1cccc([n+]1C)C#CCCCCCCCCCC,5.9,Dev-set
CHEMBL3590461,CCCCCCCCc1cccc(CCCCCCCC)n1,4.43,Dev-set
CHEMBL3590466,CCCCCCCCCCc1cccc([n+]1C)CCCCCCCCCC,7.8,Dev-set
CHEMBL3093987,CCCCCCCN(CC)CC#CCOC(c1ccccc1)c2ccccc2,6.01,Dev-set
CHEMBL2374058,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@@]14OC(=O)C,6.95,Dev-set
CHEMBL1487948,CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO,4.45,Dev-set
CHEMBL3093964,CCCCCCCN(CC)CC#Cc1ccc(Cl)cc1,5.39,Dev-set
CHEMBL3093984,CCCCCCCN(CC)C\C=C\c1ccc(Cl)cc1,6.61,Dev-set
CHEMBL1562104,CCCCCCCCN1SC=CC1=O,4.35,Dev-set
CHEMBL3093956,CCCCCCCN(CC)C\C=C/Cc1ccccc1,5.93,Dev-set
CHEMBL67166,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO,4.45,Dev-set
CHEMBL3590467,CCCCCCCCCCCCc1cccc([n+]1C)CCCCCCCCCCCC,7,Dev-set
CHEMBL3093972,CCCCCCCN(CC)CC#CC(c1ccccc1)c2ccccc2,6.74,Dev-set
CHEMBL3093986,CCCCCCCN(CC)C\C=C\Cc1ccc(Cl)cc1,8.3,Dev-set
CHEMBL1080189,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5ccccc5C(F)(F)F)n2C,5.2,Dev-set
CHEMBL3093955,CCCCCCCN(CC)C\C=C\CCc1ccc(Cl)cc1,6.62,Dev-set
CHEMBL3093969,CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1,8.31,Dev-set
CHEMBL3590459,CCCCCCCN(CC)CC#Cc1ccc(C)cc1,5.5,Dev-set
CHEMBL3093953,CCCCCCCN(CC)C\C=C\Cc1ccccc1,6.75,Dev-set
CHEMBL3093971,CCCCCCCN(CC)CC#CCc1ccc(C)cc1,5.29,Dev-set
CHEMBL334255,CCCCCCCCCCCCCCCC[n+]1ccccc1,4.7,Dev-set
CHEMBL3093976,CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1,7.28,Dev-set
CHEMBL3093974,CCCCCCCN(CC)CC#CCCc1ccccc1,5.36,Dev-set
CHEMBL1425238,CCCCCCCSc1nc(N)cc(O)n1,4.8,Dev-set
CHEMBL182977,CCCCCCCN(CC)CCCCc1ccc(cc1)[N+](=O)[O-],8.66,Dev-set
CHEMBL3093950,CCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1,6.08,Dev-set
CHEMBL533,CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1,7.82,Dev-set
CHEMBL3093967,CCCCCCCN(CC)CC#CCc1ccccc1,5.45,Dev-set
CHEMBL3093978,CCCCCCCN(CC)CC#CCCc1ccc(C)cc1,5.72,Dev-set
CHEMBL3093963,CCCCCCCN1CCC(CC1)C(=O)c2ccccc2,6.91,Dev-set
CHEMBL3093959,CCCCCCCN(CC)CCCCc1ccc(Cl)cc1,7.37,Dev-set
CHEMBL1578928,CCCCCCCCCCOC(=O)C(=C)C,5.45,Dev-set
CHEMBL3093961,CCCCCCCN(CC)CCCCCc1ccc(Cl)cc1,6.91,Dev-set
CHEMBL205760,CCCCCN1C(=O)N=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc15,6.9,Dev-set
CHEMBL3093962,CCCCCCCN1CCC(Cc2ccccc2)CC1,7.24,Dev-set
CHEMBL3093958,CCCCCCCN(CC)CCCCc1ccccc1,6.3,Dev-set
CHEMBL63154,CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)c3ccc(F)cc3,5.05,Dev-set
CHEMBL250711,CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,4.45,Dev-set
CHEMBL3093968,CCCCN(CC)CC#CCc1ccc(Cl)cc1,5.58,Dev-set
CHEMBL512665,CCCCN(C1CCNCC1)S(=O)(=O)c2ccc3ccccc3c2,6.1,Dev-set
CHEMBL3093981,CCCCN(CC)CC#CCOc1ccc(Cl)cc1,4.84,Dev-set
CHEMBL3093951,CCCCN(CC)CC#CCOCc1ccc(Cl)cc1,5.13,Dev-set
CHEMBL513367,CCCCN([C@H]1CCNC1)S(=O)(=O)c2ccc3ccccc3c2,6.4,Dev-set
CHEMBL3093979,CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1,5,Dev-set
CHEMBL3093983,CCCCN(CC)C\C=C\c1ccc(Cl)cc1,5.98,Dev-set
CHEMBL601907,CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CCC(CC4)C(=O)N5CCCC5,4.05,Dev-set
CHEMBL3093975,CCCCN(CC)CC#CCCc1ccc(Cl)cc1,5.22,Dev-set
CHEMBL3093949,CCCCN(CC)CC#CCOC(c1ccccc1)c2ccccc2,5.32,Dev-set
CHEMBL1256788,CCCN(CCC)[C@H](C1)CCc(c12)c(F)ccc2O,5.15,Dev-set
CHEMBL1256838,CCCN(CCC)C(C1)Cc(c12)cc(OC)c(c2)OC,4.85,Dev-set
CHEMBL3093960,CCCCN(CC)CCCCCc1ccc(Cl)cc1,5.6,Dev-set
CHEMBL1257076,CCCCN(CC1)CCC1n2c(=O)[nH]c(c23)cccc3,4.95,Dev-set
CHEMBL3093966,CCCCN(CC)CC#CCc1ccccc1,5.11,Dev-set
CHEMBL3093977,CCCCN(CC)CC#CCCc1ccc(C)cc1,5.25,Dev-set
CHEMBL3093970,CCCCN(CC)CC#CCc1ccc(C)cc1,5.46,Dev-set
CHEMBL2146810,CCCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ncccc4C2=O,8.4,Dev-set
CHEMBL422330,CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C\c3ccc(Cl)cc3)\c4cc(Cl)ccc4c12,5.09,Dev-set
CHEMBL1450327,CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,4.6,Dev-set
CHEMBL272485,CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.1,Dev-set
CHEMBL494504,CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(NS(=O)(=O)C)cc2,7.15,Dev-set
CHEMBL2146807,CCCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cccnc4C2=O,7.1,Dev-set
CHEMBL1107,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F,6.7,Dev-set
CHEMBL100415,CCCCN(Cc1cncn1Cc2ccc(cc2)C#N)[C@H]3CCN(Cc4ccccc4)C3=O,6.72,Dev-set
CHEMBL497171,CCCCNc1nccc2[nH]c3ccccc3c12,5.8,Dev-set
CHEMBL1598939,CCCCNCC,4.5,Dev-set
CHEMBL3093985,CCCCN(CC)C\C=C\Cc1ccc(Cl)cc1,5.95,Dev-set
CHEMBL3093954,CCCCN(CC)C\C=C\CCc1ccc(Cl)cc1,5.73,Dev-set
CHEMBL1446511,CCCCOC(=O)COc1ccc(Cl)cc1Cl,4.3,Dev-set
CHEMBL601906,CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CCC(CC4)C(=O)N5CCCC5,4.05,Dev-set
CHEMBL259732,CCCCN1CCC2(CC1)OC(OC)c3c2cnn3c4ccccc4,9.19,Dev-set
CHEMBL84567,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,4.65,Dev-set
CHEMBL31970,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],4.85,Dev-set
CHEMBL569364,CCCN([C@H]1CCNC1)C(=O)c2ccccc2C(C)C,4.7,Dev-set
CHEMBL2069399,CCCCOc1ccc(cc1)C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2,5.2,Dev-set
CHEMBL565638,CCCN(C1CCNCC1)C(=O)c2ccc3ccccc3c2,4.9,Dev-set
CHEMBL2312918,CCCN(c1ccon1)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL18701,CCCCOc1cc(CC2CNC(=O)N2)ccc1OC,5.45,Dev-set
CHEMBL1808627,CCCCS(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1,4.52,Dev-set
CHEMBL2440392,CCCCOc1ccc(cc1)S(=O)(=O)NCCc2c[nH]c3ccccc23,5.5,Dev-set
CHEMBL288174,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc34)cc2,4.85,Dev-set
CHEMBL2312921,CCCN(c1cccc(c1)S(=O)(=O)C)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL2312933,CCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL280065,CCCCCCCC\C=C/CCCCCCCC(=O)NCCO,4.45,Dev-set
CHEMBL1503330,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,4.4,Dev-set
CHEMBL2313230,CCCN(c1cncnc1)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL3590460,CCCN(CC)CC#Cc1ccc(C)cc1,5.9,Dev-set
CHEMBL549509,CCCN([C@H]1CCNC1)C(=O)c2ccccc2SC,4.7,Dev-set
CHEMBL2312920,CCCN(c1cccc(c1)C#N)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL1080069,CCCN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,4.73,Dev-set
CHEMBL1255747,CCCN(CCC)CCc1cc(O)c(O)cc1,4.8,Dev-set
CHEMBL1256389,CCCN(CCC)[C@@H](C1)CCc(c12)ccc(c2)O,5.6,Dev-set
CHEMBL524038,CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(NS(=O)(=O)C)cc2,6.89,Dev-set
CHEMBL214849,CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,4.52,Dev-set
CHEMBL45281,CCCN(CC1CC1)c2nc(C)nc(Nc3c(Cl)cc(Cl)cc3Cl)c2Cl,4.85,Dev-set
CHEMBL1255966,CCCN(CCC)C(C1)CCc(c12)ccc(c2)O,5.65,Dev-set
CHEMBL541268,CCCN(CCC)[C@@H](C1)CCc(c12)cccc2O,4.8,Dev-set
CHEMBL1256854,CCCN(CC1)[C@H]([C@H]12)CCc3c2cc(O)cc3,4.45,Dev-set
CHEMBL1486918,CCCN(CCC1)[C@H](C2)[C@H]1Cc(c23)nc(N)nc3,4.45,Dev-set
CHEMBL1819141,CCCN(CCc1c[nH]c2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3,5.18,Dev-set
CHEMBL1201131,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,4.5,Dev-set
CHEMBL1534811,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,4.3,Dev-set
CHEMBL1440100,CCCN1C(=O)C2=C(N=C1SCC(=O)N)c3ccccc3CC24CCCC4,5.3,Dev-set
CHEMBL487230,CCCN1C(=O)c2ccccc2N=C1c3ccc(OCCCN4CCCCC4)cc3,5.74,Dev-set
CHEMBL1200411,CCCN(CCC)CCc1cccc(c12)NC(=O)C2,5,Dev-set
CHEMBL1256574,CCCN(CCC1)[C@H](C2)[C@H]1Cc(c23)n[nH]c3,4.95,Dev-set
CHEMBL1951911,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(OC)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.49,Dev-set
CHEMBL2010830,CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,5.6,Dev-set
CHEMBL1951898,CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.49,Dev-set
CHEMBL1951912,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.46,Dev-set
CHEMBL1951899,CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)CC(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.24,Dev-set
CHEMBL570296,CCCNCc1ccc(CCN2C=CC(=CC2=O)OCc3ccc(F)cc3)cc1,5.38,Dev-set
CHEMBL1951894,CCN(C1CCN(CCC(N2CCN(CC2)c3cccc(F)c3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,5.49,Dev-set
CHEMBL1951909,CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,7.49,Dev-set
CHEMBL492552,CCN(CC)C(=O)[C@H]1OC2(CCN(CC2)c3cc(N)ccn3)c4ccccc14,5,Dev-set
CHEMBL562898,CCN(CC)C(=O)c1cc(cs1)C2=CC3(CCNCC3)Oc4ccccc24,5.46,Dev-set
CHEMBL1951896,CCN(C1CCN(CCC(N2CCN(CC2)S(=O)(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.6,Dev-set
CHEMBL469946,CCN(CC(=C)F)C(=O)[C@]1(C[C@H]1CN)c2cccs2,5,Dev-set
CHEMBL1951893,CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,4.89,Dev-set
CHEMBL1951906,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.6,Dev-set
CHEMBL471001,CCN(CC)C(=O)[C@@]1(C[C@H]1CN)c2ccccc2,5,Dev-set
CHEMBL584554,CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc5ccccc5,4.52,Dev-set
CHEMBL565833,CCCNCc1ccc(CCN2C=CC(=CC2=O)OCc3ccc(F)cc3)nc1,5.29,Dev-set
CHEMBL327708,CCCN1C(=O)N(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)c3[nH]c(nc3C1=O)C4CCCC4,4.85,Dev-set
CHEMBL2181207,CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1,7.66,Dev-set
CHEMBL1214176,CCCn1c(C)c(cc1c2ccccc2)C(=O)N(C)CCCN3CCN(CC3)c4cccc(C)c4C,6.15,Dev-set
CHEMBL2407175,CCCN1C(=O)CC2(CCN(CC3CCN(CC3)C(=O)OCC)CC2)c4cccnc14,6.17,Dev-set
CHEMBL250403,CCCN1CCO[C@@H](C1)c2cccc(O)c2,5.4,Dev-set
CHEMBL2153191,CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,4,Dev-set
CHEMBL3221108,CCCNC(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,5.89,Dev-set
CHEMBL1086756,CCCn1c(C)c(cc1c2ccccc2)C(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4Cl,6.27,Dev-set
CHEMBL111545,CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)nc1c2ccccc2,4.8,Dev-set
CHEMBL3218913,CCCOc1cccc(c1)n2cc3N=C(N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2)c6cccnc6C,5.14,Dev-set
CHEMBL559593,CCCNc1cc(cc(CCc2oc(CC)c(C)n2)n1)N3CCOCC3,6.32,Dev-set
CHEMBL1264,CCCNCC(O)COc1ccc(O)cc1C(=O)CCc2ccccc2,4.4,Dev-set
CHEMBL1200586,CCCNC(C)C(=O)Nc(c1C)cccc1,4.75,Dev-set
CHEMBL1338358,CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c4ccccc14,5.2,Dev-set
CHEMBL1784520,CCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7cccc(F)c7)c(Cl)cc1F,5.05,Dev-set
CHEMBL1823051,CCCNS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,5.85,Dev-set
CHEMBL3121151,CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)c7ccccc7,5.04,Dev-set
CHEMBL26,CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,5,Dev-set
CHEMBL511742,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2Cl)C(=O)[C@@]4(C)CC[C@@](C)(O)CC4,5.51,Dev-set
CHEMBL468504,CCN1CCN([C@H](C)C1)c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl,6,Dev-set
CHEMBL2036750,CCN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.37,Dev-set
CHEMBL466112,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2C)C(=O)[C@@]4(C)CC[C@@H](CC4)NC(=O)OC,5.52,Dev-set
CHEMBL1951916,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(C)cc(C)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.4,Dev-set
CHEMBL466702,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2Cl)C(=O)[C@@]4(C)CC[C@@H](CC4)NC(=O)OC,5.31,Dev-set
CHEMBL1086377,CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,4.7,Dev-set
CHEMBL467279,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)c5ocnn5)nc3cc2Cl,5.47,Dev-set
CHEMBL466252,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)c5onc(C)n5)nc3cc2Cl,6.42,Dev-set
CHEMBL467533,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2Cl)C(=O)[C@@]4(CC)CC[C@](C)(O)CC4,4.96,Dev-set
CHEMBL466307,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2Cl)C(=O)C4(C)CCC(=O)CC4,5.07,Dev-set
CHEMBL466308,CCN1CCN(CC1)c2cc3[nH]c(nc3cc2Cl)C(=O)[C@@]4(C)CC[C@](C)(O)CC4,4.7,Dev-set
CHEMBL390301,CCN1CCCc2cc3NC4C=C5CCC[N+](=C5C=C4Oc3cc12)CCCC(=O)N(CCOc6ccc(NS(=O)(=O)C)cc6)CCc7ccc(NS(=O)(=O)C)cc7,8.4,Dev-set
CHEMBL511205,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)c5nnnn5C)nc3cc2Cl,5.2,Dev-set
CHEMBL467280,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)c5oc(C)nn5)nc3cc2Cl,5,Dev-set
CHEMBL1952100,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(Cl)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.19,Dev-set
CHEMBL1939753,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccccn3)CC2)c4cccnc4,4.89,Dev-set
CHEMBL1939744,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCCOC)CC2)c3cccc(NC(=O)C4CC4)c3,4.89,Dev-set
CHEMBL1939751,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cscn3)CC2)c4cccc(NC(=O)OC)c4,4.77,Dev-set
CHEMBL1939754,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccccn3)CC2)c4ccccn4,4.48,Dev-set
CHEMBL1939742,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3nc(C)cs3)CC2)c4cccc(NC(=O)C5CC5)c4,4.74,Dev-set
CHEMBL2029722,CCN(CC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4CC(CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL1946019,CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)C,4.92,Dev-set
CHEMBL1938410,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cscn3)CC2)c4cccnc4,4.82,Dev-set
CHEMBL1951918,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.1,Dev-set
CHEMBL1951917,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.1,Dev-set
CHEMBL212689,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.72,Dev-set
CHEMBL1951908,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.92,Dev-set
CHEMBL2333621,CCN(C)c1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,5.21,Dev-set
CHEMBL1939741,CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cccnc3)CC2)c4cccc(NC(=O)C5CCC5)c4,4.55,Dev-set
CHEMBL1951915,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(F)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.85,Dev-set
CHEMBL1951914,CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.62,Dev-set
CHEMBL456019,CCN([C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C3CCC3)c4ccccc4)C(=O)Cc5ccc(OC)cc5,6.61,Dev-set
CHEMBL2333618,CCN(CC)c1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,4.85,Dev-set
CHEMBL1452158,CCN(CC)c1ccc(N)cc1,5,Dev-set
CHEMBL181350,CCN(CC)c1ccc(NC(=O)C2(CCc3cccc(OC)c3C2)N(C)C(=O)OCC(C)C)cc1,5.21,Dev-set
CHEMBL1565328,CCN(CC)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,5.9,Dev-set
CHEMBL185434,CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2,4.92,Dev-set
CHEMBL1133,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C2CCCCC2,5.1,Dev-set
CHEMBL3086028,CCN(CC)CC(=O)N[C@@H]1CC[C@H]([C@@H](C1)c2ccc(Br)cc2)C(=O)NC(c3ccc(F)cc3)c4ccc(F)cc4,6.11,Dev-set
CHEMBL79,CCN(CC)CC(=O)Nc1c(C)cccc1C,3.58,Dev-set
CHEMBL214629,CCN(CC)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCc4ccc(F)cc4)CC3=O,5.09,Dev-set
CHEMBL1762802,CCN(CC)Cc1csc(n1)c2cn(CC3CCOCC3)c4c(F)cccc24,6.1,Dev-set
CHEMBL384000,CCN(CC)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCC4CCCCC4)CC3=O,5.48,Dev-set
CHEMBL384400,CCN(CC)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCc4ccc(Cl)cc4)CC3=O,5.48,Dev-set
CHEMBL1760028,CCN(CC)Cc1csc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6.2,Dev-set
CHEMBL147587,CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,5.41,Dev-set
CHEMBL554190,CCN(CC)CCCC(C)Nc1c(ccc(Cl)c2)c2nc(c13)ccc(c3)OC,4.95,Dev-set
CHEMBL215526,CCN(CC)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCC4CCCS4)CC3=O,4.88,Dev-set
CHEMBL1946024,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccc(NC(=O)OC)cc4,6.05,Dev-set
CHEMBL559414,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(F)c1,6.38,Dev-set
CHEMBL561339,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(O)c1,4.25,Dev-set
CHEMBL67378,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3,5.35,Dev-set
CHEMBL1939737,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,4.96,Dev-set
CHEMBL1939740,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccccn3)CC2)c4cccc(NC(=O)C5CC5)c4,4.7,Dev-set
CHEMBL1939735,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cccnc3)CC2)c4cccc(NC(=O)OC)c4,4.96,Dev-set
CHEMBL1939736,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cncs3)CC2)c4cccc(NC(=O)OC)c4,4.85,Dev-set
CHEMBL1939743,CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCOC)CC2)c3cccc(NC(=O)C4CC4)c3,4.52,Dev-set
CHEMBL1946021,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccc(NC(=O)C)cc4,5.89,Dev-set
CHEMBL1946022,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)OC,5.33,Dev-set
CHEMBL1946015,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc(F)c4,6,Dev-set
CHEMBL556648,CCN(CC)C(=O)c1ccc(cc1)[C@H]2CC3(CCNCC3)Oc4ccccc24,5.59,Dev-set
CHEMBL1946023,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)OC)c4,5.96,Dev-set
CHEMBL550471,CCN(CC)C(=O)c1ccc(cc1)[C@@H]2CC3(CCNCC3)Oc4ccccc24,4.73,Dev-set
CHEMBL1946016,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccn4,5.41,Dev-set
CHEMBL1946020,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C)c4,5.52,Dev-set
CHEMBL214323,CCN(CC)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCc4cccc(c4)C(F)(F)F)CC3=O,5.77,Dev-set
CHEMBL1951453,CCCOc1sc(C(=O)N2CCC(CC2)c3cccc(CN)c3)c(C)c1Br,6,Dev-set
CHEMBL591477,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCNCC4,6.17,Dev-set
CHEMBL590280,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCN(CC)CC4,6.49,Dev-set
CHEMBL213754,CCCOc1ccccc1CC(N2CCNCC2)c3ccccc3,5.23,Dev-set
CHEMBL591501,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCN(CCO)CC4,5.75,Dev-set
CHEMBL562478,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(C)c1,5.37,Dev-set
CHEMBL567252,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)NCCNCCO,5.35,Dev-set
CHEMBL589069,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCN(CC4)[C@@H](C)[C@@H](C)O,7.27,Dev-set
CHEMBL1170367,CCN(C(=O)C)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12,4,Dev-set
CHEMBL517986,CCN(C(C)C)c1nc(N)c(nc1Cl)C(=O)NC(=N)N,4.45,Dev-set
CHEMBL1950346,CCCS(=O)(=O)n1c2CCN(Cc2c3cc(ccc13)C(=O)N4CCC(C)CC4)C5CCOCC5,5.7,Dev-set
CHEMBL2324491,CCCS(=O)(=O)N1CCN(CC1)C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2,4,Dev-set
CHEMBL1950487,CCCS(=O)(=O)n1c2CCN(Cc2c3cc(ccc13)C(=O)N4CCC(C)CC4)C5CCOC5,4.89,Dev-set
CHEMBL590036,CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCN(C[C@@H](C)O)CC4,6.64,Dev-set
CHEMBL1078312,CCN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,4.7,Dev-set
CHEMBL563117,CCN([C@H]1CCNC1)C(=O)c2ccccc2Oc3ccccc3,5.3,Dev-set
CHEMBL1480516,CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1,4.6,Dev-set
CHEMBL562873,CCN(CC)C(=O)c1ccc(cc1F)C2=CC3(CCNCC3)Oc4ccccc24,5.42,Dev-set
CHEMBL557458,CCN(CC)C(=O)c1ccc(cc1O)C2=CC3(CCNCC3)Oc4ccccc24,4.68,Dev-set
CHEMBL557054,CCN(CC)C(=O)c1ccc(cn1)C2=CC3(CCNCC3)Oc4ccccc24,4.36,Dev-set
CHEMBL561138,CCN(CC)C(=O)c1ccc(nc1)C2=CC3(CCNCC3)Oc4ccccc24,4.14,Dev-set
CHEMBL550472,CCN(CC)C(=O)c1ccc(s1)C2=CC3(CCNCC3)Oc4ccccc24,5.9,Dev-set
CHEMBL523204,CCN(CC)C(=O)c1cccc(c1)C2=CC3(CCNCC3)Oc4ccccc24,6.52,Dev-set
CHEMBL493454,CCN(CC)C(=O)c1ccccc1C2=CC3(CCNCC3)Oc4ccccc24,5.19,Dev-set
CHEMBL561463,CCN(CC)C(=O)C1CCCN(C1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.8,Dev-set
CHEMBL1935432,CCN(CC)C(=O)CN1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5.5,Dev-set
CHEMBL1091162,CCN(CC)C(c1ccccc1)C(O)(c2cccnc2)c3cccnc3,4.22,Dev-set
CHEMBL1331485,CCN(CC)C(=S)NC(=O)c1ccc(OC)c(Br)c1,6.2,Dev-set
CHEMBL550669,CCN(CC)C(=O)c1oc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,5.29,Dev-set
CHEMBL964,CCN(CC)C(=S)SSC(=S)N(CC)CC,5.55,Dev-set
CHEMBL562280,CCN(CC)C(=O)c1ncc(cn1)C2=CC3(CCNCC3)Oc4ccccc24,4,Dev-set
CHEMBL1822443,CCN(CC)C1(CNC(=O)N2CCC(CC2)c3onc(n3)c4ccc5ccccc5n4)CCCC1,5.03,Dev-set
CHEMBL538146,CCN(CC)C(=S)SCC(=C)Cl,4.4,Dev-set
CHEMBL466448,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)c5nnn(C)n5)nc3cc2Cl,5.36,Dev-set
CHEMBL2177305,CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(NC(=O)c5ccc(Cl)cn5)c4,5.89,Dev-set
CHEMBL2177301,CCN1C=C(C=C(C)C1=O)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(F)c5,5.57,Dev-set
CHEMBL604805,CCN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3cccc(OC(F)(F)F)c3)C(=O)c4cn(C)cn4,5.7,Dev-set
CHEMBL1813316,CCN1C[C@H]2CCCC[C@]2(C1)c3ccc(Cl)c(Cl)c3,5.33,Dev-set
CHEMBL167779,CCN(CC)CCOc1ccc(cc1)\C(=C(/Cl)\c2ccccc2)\c3ccccc3,6.74,Dev-set
CHEMBL1642485,CCN(CC)CCOc1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3,8.01,Dev-set
CHEMBL2177304,CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)C#CC5CC5,5.07,Dev-set
CHEMBL2152903,CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC,5.55,Dev-set
CHEMBL3582319,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7noc(C)n7,5.14,Dev-set
CHEMBL3582343,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(CC(=O)O)C(=O)O7,4.52,Dev-set
CHEMBL3582340,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(C(C)C)C(=O)O7,5.11,Dev-set
CHEMBL3582342,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(CCN(C)C)C(=O)O7,5.47,Dev-set
CHEMBL561,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,2.62,Dev-set
CHEMBL2177303,CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cc(F)cc23)c4cccc(c4)c5cncc(c5)C#CC,5.51,Dev-set
CHEMBL3582341,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(CC8CC8)C(=O)O7,5.26,Dev-set
CHEMBL2177920,CCN1C=C(C=C(C)C1=O)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,4.82,Dev-set
CHEMBL2158626,CCN(CC)CCOc1cc(c(Cl)cc1Cl)c2nc(SC)nc3[nH]cc(C#N)c23,5.77,Dev-set
CHEMBL1256772,CCN(CC)CCNC(=O)c1c(OC)ccc(c1)S(=O)(=O)C,4.45,Dev-set
CHEMBL1642492,CCN(CC)CCNc1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3,8.15,Dev-set
CHEMBL1923128,CCN(CC)CCCc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c1Cl,4.9,Dev-set
CHEMBL2022732,CCN(CC)CCCCNc1oc(nn1)c2ccc(NC(=O)c3ccccc3F)cc2,4.7,Dev-set
CHEMBL2164565,CCN(CCO)C(=O)c1cc2cccnn2c1c3cccc(c3)C(F)(F)F,4.63,Dev-set
CHEMBL1762807,CCN(CCO)Cc1csc(n1)c2cn(CC3CCOCC3)c4c(Cl)cccc24,6.1,Dev-set
CHEMBL563635,CCN(CC)CCN1CCN(C1=O)c2cccc(Cl)c2,5.5,Dev-set
CHEMBL535,CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,6.3,Dev-set
CHEMBL1802908,CCN(CC)S(=O)(=O)Nc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(C)c4,4.52,Dev-set
CHEMBL1630579,CCN(CC)CCOCCC1=CCC2CC1C2(C)C,5.23,Dev-set
CHEMBL2158563,CCN(CC)CCOc1cc(c(Cl)cc1Cl)c2nc(SCC(=O)NC)nc3[nH]cc(C#N)c23,4.75,Dev-set
CHEMBL2158629,CCN(CC)CCSc1nc(c2cc(OC)c(Cl)cc2Cl)c3c(c[nH]c3n1)C#N,5.85,Dev-set
CHEMBL2022935,CCN(CC)CCCNc1oc(nn1)c2ccc(NC(=O)c3ccccc3F)cc2,4.9,Dev-set
CHEMBL1642493,CCN(CC)CCN(C)c1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3,8.77,Dev-set
CHEMBL2158564,CCN(CC)CCSc1nc(c2cc(OC)c(cc2Cl)C#N)c3c(c[nH]c3n1)C#N,5.97,Dev-set
CHEMBL347036,CCN(CC)CCOC(=O)C(CCC)(c1ccccc1)c2ccccc2,5,Dev-set
CHEMBL1795904,CCN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cc(CCCOC)cc(OCCOC)c3)C4CC4,4.54,Dev-set
CHEMBL1802829,CN(C)S(=O)(=O)Nc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(C)c4,4.52,Dev-set
CHEMBL605003,CN(C)S(=O)(=O)c1ccc2NC(=O)\C(=C/c3cc4CCCCc4[nH]3)\c2c1,5.1,Dev-set
CHEMBL1289282,CN(C)CCn1ncc2cc(ccc12)N3C=CC(=CC3=O)OCc4ccccc4,5.74,Dev-set
CHEMBL408479,CN(C)S(=O)(=O)N(C)[C@@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O,4.7,Dev-set
CHEMBL1813317,CCN1C[C@@H]2CCCC[C@@]2(C1)c3ccc(Cl)c(Cl)c3,5.36,Dev-set
CHEMBL552023,CCN1C[C@H](CC1=O)N(Cc2cc(F)ccc2Cl)c3ccc(C#N)c(Cl)c3,5.51,Dev-set
CHEMBL1784477,CN(C)S(=O)(=O)c1cccc(c1)C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7ccccc7,5.7,Dev-set
CHEMBL3590456,Clc1ccc(cc1)C(=O)C2CCN(CCc3ccc(Cl)c(Cl)c3)CC2,7.3,Dev-set
CHEMBL585856,CN(c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)c5ccc(F)c(F)c5,7.6,Dev-set
CHEMBL244347,CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N,6.85,Dev-set
CHEMBL1525839,CN(C1CCCCC1)C(=S)NC(=O)c2ccc(F)cc2,5.1,Dev-set
CHEMBL479796,CN(C1CCN(C)CC1)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F,4.84,Dev-set
CHEMBL2207286,CN(C)S(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,6,Dev-set
CHEMBL505848,CN(C)CCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5.32,Dev-set
CHEMBL2208433,CN(C[C@@H](O)CN1CCC(CC1)Oc2ccc(Cl)c(Cl)c2)C(=O)C3=CNC(=O)c4ccccc34,5.7,Dev-set
CHEMBL1642484,CN(C)CCOc1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3,8,Dev-set
CHEMBL564919,CCN1C[C@@H]2[C@@H](CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c4cn(C)cn4)[C@@H]2C1,5.66,Dev-set
CHEMBL11348,CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3,4.45,Dev-set
CHEMBL3605557,CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c3ccc(nc3)C#N,3.7,Dev-set
CHEMBL1945726,CCN1C(=O)C(=Cc2nnc(c3c(F)cccc3Cl)n12)c4cc(cc(F)c4C)C(=O)NC5CC5,4.52,Dev-set
CHEMBL1945723,CCN1C(=O)C(=Cc2nnc(c3c(F)cccc3Cl)n12)c4cc(ccc4C)C(=O)NC5CC5,4.52,Dev-set
CHEMBL3582336,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(C)C(=O)O7,4.49,Dev-set
CHEMBL3582344,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(CC(=O)N)C(=O)O7,4.46,Dev-set
CHEMBL3586573,CCN1C(=O)CNc2ncc(nc12)c3ccc(nc3C)c4nc[nH]n4,4.48,Dev-set
CHEMBL472290,CCN1C(=O)COc2c(CCN3CCN(CC3)c4cccc5nc(C)ccc45)cccc12,5.1,Dev-set
CHEMBL599480,CCN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3ccc(F)c(c3)C(F)(F)F)C(=O)c4cn(C)cn4,5.81,Dev-set
CHEMBL1290275,CCN1C[C@H](NS(=O)(=O)C(C)C)[C@H](C1)c2ccc(cc2)c3ccc(cc3)C#N,6.4,Dev-set
CHEMBL3115114,CCN1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F)NC5CCOCC5OC,4.37,Dev-set
CHEMBL1224697,CCN1C[C@H]2C[C@]2(C1)c3ccc(NS(=O)(=O)c4ccc(cc4)C(C)C)cc3,5.9,Dev-set
CHEMBL519067,CCN1C(=O)c2ccccc2N=C1c3ccc(OCCCN4CCCCC4)cc3,5.77,Dev-set
CHEMBL1778033,CCN1C(=O)c2nc(Cc3ccccc3)n(Cc4ccccc4)c2N5CC6(CCc7ccccc67)N=C15,5.64,Dev-set
CHEMBL1290058,CCN1C[C@H](NS(=O)(=O)C(C)C)[C@H](C1)c2ccc(cc2)c3cccc(NS(=O)(=O)C)c3,5.6,Dev-set
CHEMBL3605558,CCn1c(nc2cnc(cc12)C3CC3)[C@@H](C)NS(=O)(=O)c4ccc(nc4)C#N,3.7,Dev-set
CHEMBL2164884,CCN(CCO)C(=O)c1cc2ccccn2c1c3cccc(OC)n3,4.48,Dev-set
CHEMBL2036773,CCN1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.1,Dev-set
CHEMBL174214,CCn1nc(Cc2ccc(cc2)C(C)(C)C)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,5.7,Dev-set
CHEMBL3580681,CCN1N=C(OC1=O)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,4.29,Dev-set
CHEMBL578481,CCn1ccnc1CC(O2)COc(c23)cccc3,4.55,Dev-set
CHEMBL367169,CCn1nc(Cc2ccc(cc2)C#N)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,6,Dev-set
CHEMBL2086760,CCN1CCC(CC1)Nc2ccc3NC(=O)C(=C(c4ccc(Cl)cc4)c5ncc[nH]5)c3c2,5.47,Dev-set
CHEMBL172296,CCn1nc(Cc2ccc(cc2)c3ccccc3)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4,5.6,Dev-set
CHEMBL3582339,CCN1N=C(OC1=O)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(CC)c7,5.11,Dev-set
CHEMBL3125272,CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C,4.3,Dev-set
CHEMBL551412,CCNC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,4.92,Dev-set
CHEMBL368204,CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,5,Dev-set
CHEMBL176426,CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,5.2,Dev-set
CHEMBL368329,CCn1nc(Cc2ccc(cc2)c3ccccc3)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@H](C7CCCCC7)C(=O)O)CC4,6.4,Dev-set
CHEMBL2036779,CCN1CCOC(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,5.3,Dev-set
CHEMBL172854,CCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,4.85,Dev-set
CHEMBL174304,CCn1nc(Cc2ccccc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@H](C(C)C)C(=O)O)CC3,5,Dev-set
CHEMBL3219105,CCn1ccc(NC(=O)c2cc(O[C@@H](C)CO)cc(Oc3ccc(cc3)C(=O)N4CCC4)c2)n1,4.27,Dev-set
CHEMBL3582332,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7oc(nn7)N(C)C,5.26,Dev-set
CHEMBL2204663,CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(cc2n1)C(=O)Nc5cnc(C)cn5,3.52,Dev-set
CHEMBL3582337,CCn1cc(cn1)C2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(C)C(=O)O7,4.4,Dev-set
CHEMBL3582331,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7oc(NC)nn7,5.96,Dev-set
CHEMBL3596589,CCn1cc(cn1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2,4.41,Dev-set
CHEMBL468315,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)C(=O)NC)nc3cc2Cl,5,Dev-set
CHEMBL3126835,CCN1CC2CC(C1)N2C(=O)[C@]34C[C@H]3c5cc(OC)ccc5c6c(C7CCCCC7)c8ccc(cc8n6C4)C(=O)NS(=O)(=O)N(C)C,5.2,Dev-set
CHEMBL3582338,CCn1cc(cn1)C2(NC(Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)C7=NN(C)C(=O)O7,4.57,Dev-set
CHEMBL551615,CCN1CCc2cc(ccc2C1=O)C3=CC4(CCNCC4)Oc5ccccc35,4.87,Dev-set
CHEMBL2326489,CCN1CCc2cc3nc(N)sc3cc2CC1,4.54,Dev-set
CHEMBL1092105,CCN1CCC(CC1)N(C(=O)NCc2ccc(F)cc2)c3ccc(Cl)cc3,5.18,Dev-set
CHEMBL1092106,CCN1CCC(CC1)N(C(=O)NCc2ccc(F)cc2)c3ccc(Cl)cn3,5.04,Dev-set
CHEMBL436753,CCN1CCC(CC1)(C(=O)NC2(CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)C(=O)O)c5ccccc5,5,Dev-set
CHEMBL3582329,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7oc(SC)nn7,5.8,Dev-set
CHEMBL2036751,CCN1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.68,Dev-set
CHEMBL2036778,CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,5.3,Dev-set
CHEMBL177033,CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4,5.5,Dev-set
CHEMBL2029733,CCN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL3417081,CCN(CCN1CCOCC1)c2cn(nn2)C34CC5CC(CC(C5)C3)C4,5,Dev-set
CHEMBL1916700,CCN(Cc1cc(ccc1c2cc(CC(=O)O)ccc2OC)C(F)(F)F)C(=O)OCc3ccccc3,4.52,Dev-set
CHEMBL392350,CCN(Cc1cccc(OCc2noc(n2)c3ccccc3F)c1)C4CCN(C4)C5CC(C)C(C)C5,6.7,Dev-set
CHEMBL3582326,CCn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7oc(C)nn7,5.07,Dev-set
CHEMBL255244,CCN1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,4.6,Dev-set
CHEMBL492620,CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(NS(=O)(=O)C)cc2,6.77,Dev-set
CHEMBL2029719,CCN(CCCC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4CC(CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL1328261,CCN=C(S)N=NC1=C(O)c2cccc3cccc1c23,6.6,Dev-set
CHEMBL215152,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,4.52,Dev-set
CHEMBL2164571,CCN(CCO)C(=O)c1cc2cccnn2c1c3cccc(C)c3,4.5,Dev-set
CHEMBL409229,CCN[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1,6.38,Dev-set
CHEMBL1479610,CCN(Cc1ccccc1)c2ccccc2,4.45,Dev-set
CHEMBL1819137,CCN(CCc1c[nH]c2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3,5.23,Dev-set
CHEMBL3590446,CCN(CCOc1ccc(cc1)[N+](=O)[O-])CCc2ccc(cc2)[N+](=O)[O-],8.4,Dev-set
CHEMBL2164883,CCN(CCO)C(=O)c1cc2ccccn2c1c3cccc(OC)c3,4.48,Dev-set
CHEMBL402542,CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,5.08,Dev-set
CHEMBL506207,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)N5CCCC5=O)nc3cc2Cl,5,Dev-set
CHEMBL468301,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@H](CC4)NC(=O)OC)nc3cc2Cl,5.82,Dev-set
CHEMBL468302,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)NC(=O)OC)nc3cc2Cl,5.46,Dev-set
CHEMBL467057,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)N(C)C(=O)C)nc3cc2Cl,5,Dev-set
CHEMBL468524,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)S(=O)(=O)C)nc3cc2Cl,5,Dev-set
CHEMBL172806,CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3,5,Dev-set
CHEMBL467473,CCN1CCN(CC1)c2cc3[nH]c(SC4(C)CCC(C4)NC(=O)OC)nc3cc2Cl,5.7,Dev-set
CHEMBL467266,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)NS(=O)(=O)C)nc3cc2Cl,5,Dev-set
CHEMBL2036780,CCN1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,5,Dev-set
CHEMBL2036776,CCN1CCNC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.05,Dev-set
CHEMBL3092905,CCN1CCN(CC1)c2nc(C)nc(c23)n(C)c(n3)-c4c(Cl)cccc4,5,Dev-set
CHEMBL2057795,CCN1CCN(CC1)c2nc(C)nc3sc(cc23)c4ccccc4,5,Dev-set
CHEMBL229008,CCN1CCN(CC1)c2ccc(cn2)C(C)(C)NC(=O)c3cc4Nc5ccccc5C(=O)c4cc3F,4.6,Dev-set
CHEMBL467677,CCN1CCN(CC1)c2cc3[nH]c(S[C@@]4(C)CC[C@@H](CC4)NC(=O)C)nc3cc2Cl,5,Dev-set
CHEMBL255925,CCN1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,4.5,Dev-set
CHEMBL256985,CCN1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,4.6,Dev-set
CHEMBL495094,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cc(O)ccc24,4.22,Dev-set
CHEMBL1761522,CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1,6.8,Dev-set
CHEMBL562668,CCNC1(CCN(CC1)c2ncnc3c2nc(c4ccccc4Cl)n3c5ccc(Cl)cc5)C(=O)N,5.52,Dev-set
CHEMBL1822446,CCNC1(CNC(=O)N2CCC(CC2)c3onc(n3)c4ccc5ccccc5n4)CCCC1,4.62,Dev-set
CHEMBL564513,CCNc1cc(cc(CCc2oc(CC)c(C)n2)n1)N3CCOCC3,6.4,Dev-set
CHEMBL2029736,CCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL2031884,CCNC(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCC[C@H]4C)CCc3c2,5.13,Dev-set
CHEMBL1257106,CCNC(=O)N1CCN(CC1)CCCC(c2ccc(F)cc2)c3ccc(F)cc3,7.25,Dev-set
CHEMBL2332039,CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(=O)N,4.3,Dev-set
CHEMBL1480,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,4.7,Dev-set
CHEMBL1327627,CCOC(=O)C1=C(Cc2ccc(C)cc2)C(=O)c3ccccc3C1=O,5.4,Dev-set
CHEMBL71752,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c5ccccc45,6.85,Dev-set
CHEMBL3408395,CCOC(=O)C1=NN(\C(=C/2\S\C(=N/c3nc(cc(c4ccccc4)c3C#N)c5ccccc5)\N(C2=O)c6ccccc6)\S1)c7ccccc7,5.34,Dev-set
CHEMBL2331678,CCNC(=O)Nc1ccc(cc1)c2nc3CN(CCc3c(n2)N4CCOC[C@@H]4C)C(C)C,5.07,Dev-set
CHEMBL2331680,CCNC(=O)Nc1ccc(cc1)c2nc3CN(CCc3c(n2)N4CCOC[C@@H]4C)C5COC5,4,Dev-set
CHEMBL1632220,CCNC(=O)Nc1cccc(CCN2CCN(CC2)c3cccc4nc(C)ccc34)c1,6.2,Dev-set
CHEMBL3221123,CCNC(=O)Nc1cccc(CNc2cc(cc3ncc(cc23)N4CCN(C)CC4)C(F)(F)F)c1,4.09,Dev-set
CHEMBL2031869,CCNC(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,4.8,Dev-set
CHEMBL1782576,CCO[C@H]1COCC[C@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,5.19,Dev-set
CHEMBL568571,CCO\N=C(\c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)/c5ccc(F)c(F)c5,6.85,Dev-set
CHEMBL585880,CCO\N=C(\c1ccc(F)c(F)c1)/c2ccc(CN3CCC4(CC3)OCC5=CC(=O)N(C)C=C45)cn2,5,Dev-set
CHEMBL585664,CCO\N=C(\c1ccc(F)c(F)c1)/c2ccc(CN3CCC4(CC3)OCC5=CN(C)C(=O)C=C45)cn2,5.44,Dev-set
CHEMBL1671896,CCNCCc1cccc(c1)C(F)(F)F,3.27,Dev-set
CHEMBL2333619,CCNc1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,4.1,Dev-set
CHEMBL1782577,CCO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,5.07,Dev-set
CHEMBL1235,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,5.02,Dev-set
CHEMBL374836,CCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4C3C(C)(C)c2c1)C(C)(C)c7cc(ccc67)S(=O)(=O)[O-],6,Dev-set
CHEMBL3310798,CCNC(=O)N1CC2(CCN(CC3CCN(CC3)C(=O)OCC)CC2)c4cccnc14,6.64,Dev-set
CHEMBL470581,CCNC(=O)N1CCC2(CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5.3,Dev-set
CHEMBL3221107,CCNC(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,6.68,Dev-set
CHEMBL1289203,CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccc(C)cc4,4.96,Dev-set
CHEMBL1289316,CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccc5OCOc5c4,4.89,Dev-set
CHEMBL1289083,CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@](O)(CC3)c4ccccc4,4.77,Dev-set
CHEMBL1290636,CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@H](CC3)c4ccccc4,6,Dev-set
CHEMBL3604801,CCOC(=O)C1(C)Oc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)nc2NC1=O,5.44,Dev-set
CHEMBL1761524,CCOC(=O)[C@H]1C[C@@H]1COc2cc(CCCOC)cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@@H]4c5ccc(OCCOc6c(Cl)cc(C)cc6Cl)cc5)c2,7.1,Dev-set
CHEMBL386839,CCOC(=O)[C@H]1CN(CC(=O)N1Cc2ccc(cc2)C(=N)N(C)C)S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3,7.1,Dev-set
CHEMBL565,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,4.45,Dev-set
CHEMBL3605000,CCOC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.6,Dev-set
CHEMBL1834719,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,5.04,Dev-set
CHEMBL582792,CCO\N=C(\c1ccc(F)c(F)c1)/c2ccc(CN3CCC4(CC3)OCc5cc(F)ncc45)cn2,5.75,Dev-set
CHEMBL1834780,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(CC(F)(F)F)c4ccc(cc34)C(F)(F)F,5.6,Dev-set
CHEMBL1834783,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNC3=NC(Cc4ccccc4)c5ccc(cc35)C(F)(F)F,5.85,Dev-set
CHEMBL462576,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,4.75,Dev-set
CHEMBL192627,ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,4.35,Dev-set
CHEMBL1526721,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,4.65,Dev-set
CHEMBL195953,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,4.7,Dev-set
CHEMBL1834721,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(CC)c4ccc(cc34)C(F)(F)F,5.12,Dev-set
CHEMBL1834779,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(CC=C)c4ccc(cc34)C(F)(F)F,5.43,Dev-set
CHEMBL1834720,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3noc4ccc(cc34)C(F)(F)F,5.25,Dev-set
CHEMBL203400,CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1,5.3,Dev-set
CHEMBL1086534,CCOC(=N)c1ccc(s1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,5.32,Dev-set
CHEMBL2393448,CCOC(=O)c1c(N)scc1c2ccc(cc2)N(C)C,5,Dev-set
CHEMBL2393450,CCOC(=O)c1c(N)scc1c2ccc3OCOc3c2,5,Dev-set
CHEMBL3422982,CCOC(=O)c1c(OC)cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc12,8.1,Dev-set
CHEMBL1084583,CCOC(=O)c1cc(on1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,5.4,Dev-set
CHEMBL475534,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C,5,Dev-set
CHEMBL402911,CCOC(=O)C(N)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3,5.24,Dev-set
CHEMBL3408388,CCOC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccc(C)cc5,5.03,Dev-set
CHEMBL607,CCOC(=O)C1(CCN(C)CC1)c2ccccc2,6.49,Dev-set
CHEMBL1834781,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(C(=O)N)c4ccc(cc34)C(F)(F)F,4.7,Dev-set
CHEMBL1834640,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(C)c4ccc(cc34)C(F)(F)F,5.1,Dev-set
CHEMBL1834782,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(c4ccc(cc34)C(F)(F)F)S(=O)(=O)C,4.6,Dev-set
CHEMBL1834784,CCOC(=O)[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(C4CCCC4)c5ccc(cc35)C(F)(F)F,5.39,Dev-set
CHEMBL3408389,CCOC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccc(Cl)cc5,5.08,Dev-set
CHEMBL3408387,CCOC(=O)C1=NN(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S1)c5ccccc5,4.98,Dev-set
CHEMBL1084584,CCOC(=O)c1c(C)noc1c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,5.8,Dev-set
CHEMBL127457,CCOC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,5.92,Dev-set
CHEMBL2331648,CCNc1nc2CCN(Cc2c(n1)C(=O)N)C(=O)CCc3ccc(OC(F)(F)F)cc3,5.34,Dev-set
CHEMBL3323075,CCOC(=O)c1ccnc(c1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.92,Dev-set
CHEMBL2024310,CCOC(=O)C1CCN(CCOc2ccc(cc2)S(=O)(=O)N)CC1,4.64,Dev-set
CHEMBL2021980,CCOC(=O)C1CCN(CCCCOc2ccc(cc2)S(=O)(=O)NC(=O)Nc3ccccc3)CC1,4,Dev-set
CHEMBL3323074,CCOC(=O)c1ccnc(c1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.85,Dev-set
CHEMBL3323079,CCOC(=O)c1ccc(nc1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.55,Dev-set
CHEMBL3323072,CCOC(=O)c1cccc(n1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,6.15,Dev-set
CHEMBL2024394,CCOC(=O)C1CCN(CCOc2ccc(cc2)S(=O)(=O)NC(=O)Nc3ccccc3)CC1,4,Dev-set
CHEMBL376911,CCOC(=O)C1CCN(CC1)c2cc(ccc2C(=O)Nc3ccc(OC)cc3C(=O)Nc4ccc(Cl)cn4)C(=N)N(C)C,6.2,Dev-set
CHEMBL2170232,CCOC(=O)N1CCN(CCOc2cc(C)n(n2)c3ccc(Cl)c(Cl)c3)CC1,5.39,Dev-set
CHEMBL2069931,CCOC(=O)N1CCN(Cc2oc(nn2)c3cc(Cl)ccc3F)CC1,4.48,Dev-set
CHEMBL493743,CCOC(=O)N1CCN(CC1)C(=O)C2(CCN(CC2)c3cc(N)ccn3)c4ccccc4,6.8,Dev-set
CHEMBL1716297,CCOC(=O)N1CCN(Cc2onc(n2)c3cccc(Cl)c3)CC1,4.81,Dev-set
CHEMBL2021969,CCOC(=O)C1CCN(CCCOc2ccc(cc2)S(=O)(=O)NC(=O)Nc3ccccc3)CC1,4.1,Dev-set
CHEMBL2024383,CCOC(=O)C1CCN(CCCCOc2ccc(cc2)S(=O)(=O)N)CC1,4.73,Dev-set
CHEMBL2069932,CCOC(=O)N1CCN(Cc2oc(nn2)c3cccc(Cl)c3)CC1,4.48,Dev-set
CHEMBL2024379,CCOC(=O)C1CCN(CCCOc2ccc(cc2)S(=O)(=O)N)CC1,4.12,Dev-set
CHEMBL2146857,CCOC(=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+](=O)[O-])CC2)cc1,7.72,Dev-set
CHEMBL3605026,CCOC(=O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.07,Dev-set
CHEMBL3605117,CCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6,Dev-set
CHEMBL1302442,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1,6.3,Dev-set
CHEMBL221178,CCOC(=O)COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc3ccc(Cl)cn3,6,Dev-set
CHEMBL52030,CCOC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4cc(OC)ccc24,4.6,Dev-set
CHEMBL1241640,CCOC(=O)c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.1,Dev-set
CHEMBL562831,CCOC(=O)CNc1cc(cc(CCc2oc(CC)c(C)n2)n1)N3CCOCC3,6.04,Dev-set
CHEMBL1520325,CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)nc(S)c2c1C,6,Dev-set
CHEMBL218074,CCOC(=O)C1CCN(CC1)C(=N)c2ccc(cc2)C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cn4,7.8,Dev-set
CHEMBL3323073,CCOC(=O)c1cccc(n1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,6.2,Dev-set
CHEMBL3323078,CCOC(=O)c1ccc(nc1)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.79,Dev-set
CHEMBL221746,CCOC(=O)C1CCN(CC1)C(=N)c2ccc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c(F)c2,7.3,Dev-set
CHEMBL1527567,CCOC(=O)CCCCCCC\C=C\C\C=C\C\C=C\CC,4.55,Dev-set
CHEMBL1393312,CCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1,5.6,Dev-set
CHEMBL218735,CCOC(=O)C1CCCN(C1)C(=N)c2ccc(cc2)C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cn4,7.8,Dev-set
CHEMBL1204009,CCOC(=O)CCc(c1)ccc(c1C#N)OC[C@H](O)CNC(C)(C)Cc(c2)ccc(c23)cccc3,8.77,Dev-set
CHEMBL2336057,CCOC(=O)N1CCC(O)(CN2CC[C@@H](C2)N3C(=O)Cc4ccccc34)CC1,5.41,Dev-set
CHEMBL2407171,CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)Nc4ncccc34)CC1,6.04,Dev-set
CHEMBL3310800,CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)NC)c4ncccc34)CC1,6.52,Dev-set
CHEMBL2407172,CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)Nc4ncccc34)CC1,5.55,Dev-set
CHEMBL2407170,CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c4ncccc34)CC1,5.83,Dev-set
CHEMBL998,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1,6.77,Dev-set
CHEMBL466222,CCOC(=O)N1CCC(C)(CC1)Sc2nc3cc(Cl)c(cc3[nH]2)N4CCN(CC)CC4,5.41,Dev-set
CHEMBL3289440,CCOC(=O)N1CCC(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1,5.72,Dev-set
CHEMBL2407173,CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(C)c4ncccc34)CC1,5.6,Dev-set
CHEMBL1784516,CCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7cccc(F)c7)c(Cl)cc1F,4.52,Dev-set
CHEMBL569832,CCNS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,5.47,Dev-set
CHEMBL1834647,CCO[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,5.35,Dev-set
CHEMBL1688243,CCO[C@@H]1Cc2cc(ccc2[C@H]1N3CCN(C[C@@H]3C)C4(C)CCN(CC4)C(=O)c5c(C)ncnc5C)C(F)(F)F,5.35,Dev-set
CHEMBL3310801,CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N)c4ncccc34)CC1,6.72,Dev-set
CHEMBL2407174,CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(CC)c4ncccc34)CC1,5.54,Dev-set
CHEMBL1822861,CCOC(=O)c1ccc(cc1)c2ccc(OCCCN3CCCCC3)cc2,8.1,Dev-set
CHEMBL3310799,CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(CC)CC)c4ncccc34)CC1,5.6,Dev-set
CHEMBL478834,CCOC(=O)N(Cc1ccccc1c2ccccc2)[C@H]3CCNC3,5.3,Dev-set
CHEMBL1957793,CCOC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c(Cl)c2,5.49,Dev-set
CHEMBL1939749,CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3nc[nH]c3C)CC2)c4ccc(cc4)C(=O)N(C)CC,4.48,Dev-set
CHEMBL1939750,CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3c[nH]c(C)n3)CC2)c4ccc(cc4)C(=O)N(C)CC,4.48,Dev-set
CHEMBL1939745,CCOC(=O)Nc1ccccc1[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC,5.06,Dev-set
CHEMBL1421775,CCOC(=O)N1CCN(CC1)C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(=O)(=O)C)cc2,5,Dev-set
CHEMBL2069930,CCOC(=O)N1CCN(Cc2noc(n2)c3cc(Cl)ccc3F)CC1,4.51,Dev-set
CHEMBL1939748,CCOC(=O)Nc1ccccc1[C@H](N2CCN(Cc3ccccn3)CC2)c4ccc(cc4)C(=O)N(CC)CC,5,Dev-set
CHEMBL1256752,CCOC(=O)Nc1c(N)nc(cc1)NCc2ccc(F)cc2,4.85,Dev-set
CHEMBL2336055,CCOC(=O)N1CCC(CN2CC[C@@H](C2)N3C(=O)Cc4ccccc34)CC1,6.1,Dev-set
CHEMBL2336056,CCOC(=O)N1CCC(C)(CN2CC[C@@H](C2)N3C(=O)Cc4ccccc34)CC1,5.46,Dev-set
CHEMBL2336059,CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN3CC[C@@H](C3)N4C(=O)Cc5ccccc45)C2,5.62,Dev-set
CHEMBL218375,CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c4ccccc24,5,Dev-set
CHEMBL1939746,CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC,5.27,Dev-set
CHEMBL1939747,CCOC(=O)Nc1ccc(cc1)[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC,5.14,Dev-set
CHEMBL3289442,CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1,5.44,Dev-set
CHEMBL1939752,CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cccnc3)CC2)c4ccc(cc4)C(=O)N5CCC5,4.96,Dev-set
CHEMBL1485360,ClC(Cl)C#N,4.2,Dev-set
CHEMBL1447734,CCOc1ccccc1NC(=S)NC(=O)c2occc2,5.9,Dev-set
CHEMBL3703300,CCOc1cncc(c1)c2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5.24,Dev-set
CHEMBL424872,CCOc1nc(cc(N)c1C#N)C(=O)NCc2ccc(cc2)S(=O)(=O)C,4,Dev-set
CHEMBL209534,CCOc1nc(cc(N)c1C#N)C(=O)NCc2cccnc2,4,Dev-set
CHEMBL3408622,CCOc1nc(NC(=O)C2(CCC2)NC(=O)c3ccc4c(c3)c(C)c(c5ccc(F)cn5)n4C6CCCCC6)ccc1\C=C\C(=O)O,5.85,Dev-set
CHEMBL3408617,CCOc1nc(NC(=O)C2(CCC2)NC(=O)c3ccc4c(C5CCCC5)c(c6ccc(F)cn6)n(C)c4c3)ccc1\C=C\C(=O)O,5.68,Dev-set
CHEMBL2069501,CCOCC1(COCC)N[C@H](Cc2c1[nH]c3ccccc23)c4nc(c[nH]4)c5ccccc5,6.75,Dev-set
CHEMBL1095198,CCOCCn1c(nc2ccccc12)[C@@H]3CCCN(C)C3,5,Dev-set
CHEMBL1095031,CCOCCn1c(nc2ccccc12)C3CCCN(C)C3,5.9,Dev-set
CHEMBL1094365,CCOCCn1nc(CC)c2nc(nc(Nc3cc(C)ccn3)c12)N4CCC(CC4)C(=O)O,5.96,Dev-set
CHEMBL1095510,CCOCCn1c(nc2ccccc12)C3CCCN(C3)C4CCOCC4,5.5,Dev-set
CHEMBL1095199,CCOCCn1c(nc2ccccc12)[C@H]3CCCN(C)C3,5,Dev-set
CHEMBL1097783,CCOCCn1nc(C)c2nc(NC3CCNCC3)nc(Nc4cc(C)ccn4)c12,5.55,Dev-set
CHEMBL1095202,CCOCCn1c(nc2ccccc12)[C@@H]3CCCN(C3)C4CCOCC4,5.68,Dev-set
CHEMBL261919,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],4.3,Dev-set
CHEMBL1087493,CCOCCn1c(nc2ccccc12)N3CC[C@@H](C3)N(C)C,6.63,Dev-set
CHEMBL2146877,CCOc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.17,Dev-set
CHEMBL3612801,CCOC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c3ccc4C(=O)OCc4c3C,5.46,Dev-set
CHEMBL1834644,CCOC[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3nn(C)c4ccc(cc34)C(F)(F)F,5.25,Dev-set
CHEMBL3221486,CCOC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4cnc(C)cn4,4.3,Dev-set
CHEMBL3221485,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(C)cn4,4.2,Dev-set
CHEMBL3221495,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL3221504,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.7,Dev-set
CHEMBL3221498,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(F)cn4,4.2,Dev-set
CHEMBL3221501,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccccn4,4,Dev-set
CHEMBL3422954,CCOc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.92,Dev-set
CHEMBL1080585,CCOc1cc(CN2CCC(CC2)Nc3oc4ccc(cc4n3)C(=O)O)cc(OCC)c1Cl,5,Dev-set
CHEMBL241330,CCOc1cc(CN2CCC(CC2)NC(=O)c3cccc(c3)S(=O)(=O)C)ccc1Cl,5.89,Dev-set
CHEMBL608151,CCOC[C@H]1[C@@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3,5.38,Dev-set
CHEMBL1080584,CCOc1cc(CN2CCC(CC2)Nc3oc4ccc(cc4n3)C(=O)N)cc(OCC)c1F,6.37,Dev-set
CHEMBL3221487,CCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4cnc(C)cn4,4.8,Dev-set
CHEMBL1079313,CCOc1cc(CN2CCC(CC2)Nc3oc4ccc(cc4n3)S(=O)(=O)CC)ccc1OC,6.74,Dev-set
CHEMBL1080586,CCOc1cc(CN2CCC(CC2)Nc3oc4cc(ccc4n3)C(=O)O)ccc1Cl,5,Dev-set
CHEMBL1095678,CCOCCn1c(nc2ccccc12)C3CCCN(C3)C4CCCCC4,5,Dev-set
CHEMBL1946017,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4,5.89,Dev-set
CHEMBL1946620,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4ccccn4,4.8,Dev-set
CHEMBL339457,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3cccc(F)c3,5.52,Dev-set
CHEMBL1946619,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccn3,4.48,Dev-set
CHEMBL563700,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCCNC3)Oc4ccccc24,4.9,Dev-set
CHEMBL563893,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCCNCC3)Oc4ccccc24,4.93,Dev-set
CHEMBL494275,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCN(C)CC3)Oc4ccccc24,6.12,Dev-set
CHEMBL494472,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCN(CC)CC3)Oc4ccccc24,5.74,Dev-set
CHEMBL523507,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4c(O)cccc24,4.74,Dev-set
CHEMBL557121,CCN(CC)C(=O)c1ccc(cc1)C2CC3(CCNCC3)Oc4ccccc24,5.29,Dev-set
CHEMBL494479,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccc(O)cc24,4.7,Dev-set
CHEMBL556439,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNC3)Oc4ccccc24,5.19,Dev-set
CHEMBL494462,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,5.1,Dev-set
CHEMBL494274,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCN(CC3)C(=O)C)Oc4ccccc24,4.32,Dev-set
CHEMBL557257,CCN(CC)C(=O)c1ccc(cc1C)C2=CC3(CCNCC3)Oc4ccccc24,5.35,Dev-set
CHEMBL494480,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24,4.11,Dev-set
CHEMBL2048869,CCOc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,4.52,Dev-set
CHEMBL367700,CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@H]([C@@H](C)CC)C(=O)O)CC3)n(CC)n2)cc1,4.8,Dev-set
CHEMBL570805,CCOc1ccc(CCN2[C@H](CN(NS(=O)(=O)C)C2=O)c3ccc(OC)cc3)cc1,4.91,Dev-set
CHEMBL2204249,CCOc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.84,Dev-set
CHEMBL1951779,CCOc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,7.52,Dev-set
CHEMBL237394,CCOc1ccc(nn1)n2ncc(c2C)c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3,4.98,Dev-set
CHEMBL1964945,CCOc1ccc2nc(\N=C\c3nc(oc3O)c4ccc(Br)cc4)sc2c1,6.8,Dev-set
CHEMBL1989453,CCOc1ccc2nc(\N=C\c3nc(oc3O)c4ccccc4)sc2c1,5.8,Dev-set
CHEMBL565755,CCOc1ccc2nc(N)sc2c1,4.55,Dev-set
CHEMBL3605140,CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.4,Dev-set
CHEMBL551471,CCOc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.77,Dev-set
CHEMBL456808,CCOc1cccc(c1)c2cccc(c2)N3C=C(C(=O)NC(C)C)C(=O)c4cccnc34,5.57,Dev-set
CHEMBL1389047,CCOc1ccc2nc(sc2c1)N3C(=S)N\C(=C/c4ccccc4)\C3=O,6.4,Dev-set
CHEMBL3185008,CCOc1cccc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,6,Dev-set
CHEMBL1518265,CCOc1ccc2nc(sc2c1)N3C(=S)N\C(=C/c4ccc(Cl)cc4)\C3=O,5.9,Dev-set
CHEMBL1520725,CCOc1ccccc1NC(=O)C(=O)CC(=O)c2ccc(OC)cc2,5.5,Dev-set
CHEMBL3218912,CCOc1cccc(c1)n2cc3N=C(N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2)c6cccnc6C,4.85,Dev-set
CHEMBL481806,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,4.64,Dev-set
CHEMBL160929,ClC(Cl)(Cl)C(Cl)(Cl)Cl,4.4,Dev-set
CHEMBL556539,CCSc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,5.12,Dev-set
CHEMBL1950488,CCS(=O)(=O)n1c2CCN(Cc2c3cc(ccc13)C(=O)N4CCC(C)CC4)C5CCOC5,4.6,Dev-set
CHEMBL363207,ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl,4.7,Dev-set
CHEMBL3233184,CCS(=O)(=O)C[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C2=O)N(C)C(C)C,4.1,Dev-set
CHEMBL3233185,CCS(=O)(=O)C[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](NC(=O)c3cccc(c3)c4ccccc4)C2=O)N(C)C(C)C,4.22,Dev-set
CHEMBL500945,CCSc1ncccc1C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,4.85,Dev-set
CHEMBL1824038,CCS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL3417043,Clc1ccc(c(Cl)c1)n2cc(NCCN3CCCCC3)nn2,5.31,Dev-set
CHEMBL1774024,Clc1ccc(C[C@@H](NC(=O)C2(CC2)c3ccc(Cl)cc3)C(=O)N[C@H]4C[C@H]5CC[C@@H](C4)N5)cc1,5.8,Dev-set
CHEMBL1774023,Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4)cc1,5.4,Dev-set
CHEMBL555563,Clc1ccc(cc1)[C@H](OC2CN(C2)C(=O)N3CCCCC3)c4cccnc4Cl,4.51,Dev-set
CHEMBL362863,CCS(=O)(=O)Nc1cccc(c1)C(=C2CCCCC2)c3c[nH]cn3,4.85,Dev-set
CHEMBL1221852,CCS(=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL524352,Clc1cc2CN3CC[C@@H](NCc4cncn4Cc5ccc(C#N)c(Oc(c1)c2)c5)C3=O,6.66,Dev-set
CHEMBL1950351,CCS(=O)(=O)n1c2CCN(Cc2c3cc(ccc13)C(=O)N4CCC(C)CC4)C5CCOCC5,5.51,Dev-set
CHEMBL1332314,CCOP(=S)(OCC)SCCSCC,6,Dev-set
CHEMBL541585,Clc1c(O)c(O)cc(c12)C(CN(C)CC2)c3cc(Cl)ccc3,4.9,Dev-set
CHEMBL544115,Clc1c(O)c(O)cc(c12)C(CN(CC2)CC=C)c3ccccc3,5.1,Dev-set
CHEMBL1256646,Clc1c(O)c(O)cc(c12)C(CNCC2)c3ccc(O)cc3,4.95,Dev-set
CHEMBL553503,Clc1c(O)c(O)cc(c12)C(CNCC2)c3ccccc3,5.55,Dev-set
CHEMBL1670,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl,5.25,Dev-set
CHEMBL388676,ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,4.6,Dev-set
CHEMBL44072,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,4.45,Dev-set
CHEMBL196590,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,4.65,Dev-set
CHEMBL1800168,CCS(=O)(=O)c1ccc2c(c1)nc(n2CC3CC3)C(C)(C)C,5.59,Dev-set
CHEMBL3358954,CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(=O)N)C(F)(F)F)[nH]c2cn1,4.52,Dev-set
CHEMBL1406292,CCOP(=S)(OCC)SCSC(C)(C)C,4.4,Dev-set
CHEMBL3124985,CCS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F,5.43,Dev-set
CHEMBL194399,ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl,4.55,Dev-set
CHEMBL24983,ClC1=C(Cl)c2ccccc2C(=O)O1,5.55,Dev-set
CHEMBL3358953,CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(=O)N)C(F)(F)F)[nH]c2cn1,4.52,Dev-set
CHEMBL2441421,Clc1c(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)ccc5C(=O)OCc15,4.77,Dev-set
CHEMBL575474,Clc1cc2sc(nc2cn1)N3CCC(CC3)N4CCCCC4,5.16,Dev-set
CHEMBL393718,CCOc1cc(CN2CCC(CC2)Nc3oc4ccc(cc4n3)S(=O)(=O)N)ccc1OC,5.46,Dev-set
CHEMBL236587,CCOc1cc(CN2CCC(CC2)Nc3oc4ccccc4n3)ccc1OC,7,Dev-set
CHEMBL60889,CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(Cc3ccc(F)cc3)CCO2,5.32,Dev-set
CHEMBL2023927,CCOc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCN4CCCCC4)nn3,4.9,Dev-set
CHEMBL2151325,CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,4.49,Dev-set
CHEMBL3612926,CCOc1cc(ncc1C#N)C(O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,5.11,Dev-set
CHEMBL521096,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,4.82,Dev-set
CHEMBL2409309,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1C4CCN(C)CC4,4.96,Dev-set
CHEMBL2409313,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)C(=O)C4,4.52,Dev-set
CHEMBL2023802,CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,4.12,Dev-set
CHEMBL2409312,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(CCO)CC4,4.52,Dev-set
CHEMBL520431,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCCN(C)CC4,5.22,Dev-set
CHEMBL481008,CCOc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3Cl)c2cc1N4CCN(C)CC4,5.1,Dev-set
CHEMBL481717,CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCC(O)CC4,4.77,Dev-set
CHEMBL1801192,CCOc1ccc(c(F)c1)n2nc3c(nnc(C)c3c2C)N4CC(C4)OC,5.22,Dev-set
CHEMBL2409310,CCOc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3Cl)c2cc1C4CCN(C)CC4,5.4,Dev-set
CHEMBL463210,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,4.3,Dev-set
CHEMBL523535,Clc1cc(Cl)cc(c1)C(=O)NCC2CCN(Cc3ccc(Br)nc3)CC2,6.18,Dev-set
CHEMBL3581787,Clc1cc(Cl)cc(c1)C(=O)NCCCNc2nc3ccccc3[nH]2,5.93,Dev-set
CHEMBL194400,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.5,Dev-set
CHEMBL2031880,Clc1cc(ccc1C(=O)N2CCCC2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,5.03,Dev-set
CHEMBL1560541,Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl,4.7,Dev-set
CHEMBL204828,Clc1cc2OC(=CC(=O)c2cc1Cl)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.85,Dev-set
CHEMBL3402044,Clc1cc(Cl)cc(c1)C(=O)Nc2cccc(c2)c3nc4ccccc4[nH]3,4.83,Dev-set
CHEMBL1836161,Clc1cc(Cl)cc(c1)C(=O)NCC2(CCN(CCc3ccccc3)CC2)C#N,6.44,Dev-set
CHEMBL1089681,Clc1cc(Cl)cc(CNC(=O)N(C2CCN(CC2)C3CCCC3)c4ccc(Br)cc4)c1,7.21,Dev-set
CHEMBL2333647,Clc1cc(COCC2(CCNCC2)c3ccccc3)cc(Cl)n1,4.48,Dev-set
CHEMBL1323822,Clc1cc(NC(=S)NC(=O)c2cccs2)ccc1N3CCCCC3,6.7,Dev-set
CHEMBL1092134,Clc1cc2[nH]nc(NC(=O)Nc3ccccc3)c2cc1c4ccccc4,5,Dev-set
CHEMBL2441428,Clc1cc(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)cc5COC(=O)c15,5.47,Dev-set
CHEMBL2146874,Clc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.92,Dev-set
CHEMBL196537,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.45,Dev-set
CHEMBL561512,Clc1cc(Cl)cc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.8,Dev-set
CHEMBL1802915,CN(C[C@H]1COCCO1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5,4.52,Dev-set
CHEMBL3086043,Clc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ncccn5,5.92,Dev-set
CHEMBL3318978,Clc1ccc(cc1)C2(CC2)c3nnc4c(cccn34)C5CC5,4.22,Dev-set
CHEMBL553238,Clc1ccc(CN2CCN(CCN3Cc4ccccc4C3)C2=O)cc1,5.7,Dev-set
CHEMBL560650,Clc1ccc(CN2CCN(CCN3Cc4ccccc4C3)C2=O)cc1Cl,6.1,Dev-set
CHEMBL195235,Clc1ccc(cc1)c2nc(COc3ccccc3C(=O)N4CCCC4)cs2,5.01,Dev-set
CHEMBL195180,Clc1ccc(cc1)c2nc(COc3ccccc3CN4CCCCCCC4)cs2,7.52,Dev-set
CHEMBL3086039,Clc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccncc5Cl,6.16,Dev-set
CHEMBL3086042,Clc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5cnccn5,6,Dev-set
CHEMBL3417066,Clc1ccc(Cn2cc(NCCN3CCCCCC3)nn2)cc1Cl,5.41,Dev-set
CHEMBL3417063,Clc1ccc(Cn2cc(NCCN3CCOCC3)nn2)cc1Cl,5,Dev-set
CHEMBL2036755,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(CCc4ccccc4)C3)CC2)cc1Cl,6.52,Dev-set
CHEMBL790,Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1,4.55,Dev-set
CHEMBL233046,Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@@H]5CCCCN5)c(Cl)c1,4.52,Dev-set
CHEMBL1642475,Clc1ccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)cc1,8.77,Dev-set
CHEMBL3699572,Clc1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C4=CNC(=O)C=C4)cc1Cl,5.3,Dev-set
CHEMBL3417058,Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl,5.66,Dev-set
CHEMBL561128,Clc1ccc(cc1)C2CCN(CCN3CCN(C3=O)c4cccc(Cl)c4)CC2,8.1,Dev-set
CHEMBL2321999,Clc1ccc(cc1Cl)[C@@H]2CNCC=CC2,4.68,Dev-set
CHEMBL1813474,Clc1ccc(cc1Cl)[C@]23CCC[C@H]2CNC3,5.19,Dev-set
CHEMBL86304,Clc1ccc(cc1)C(=O)NCCN2CCOCC2,4.1,Dev-set
CHEMBL416898,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5,Dev-set
CHEMBL1567313,Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,4.95,Dev-set
CHEMBL528995,Clc1ccc(cc1Cl)C23CNCC2C3,5,Dev-set
CHEMBL1813475,Clc1ccc(cc1Cl)[C@@]23CCC[C@@H]2CNC3,5.28,Dev-set
CHEMBL1813472,Clc1ccc(cc1Cl)[C@@]23CCCC[C@@H]2CNC3,5.44,Dev-set
CHEMBL1445436,Clc1ccc(cc1)C(=O)NC2=NC(=O)c3ccccc3S2,6.1,Dev-set
CHEMBL253439,Clc1ccc(cc1)C(=O)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23,6.8,Dev-set
CHEMBL2326687,Clc1ccc(cc1)C2CNCC=CC2,4.51,Dev-set
CHEMBL3086037,Clc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccncc5,5.72,Dev-set
CHEMBL364900,Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl,5.05,Dev-set
CHEMBL3086035,Clc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccc(Cl)cc5,7.41,Dev-set
CHEMBL429436,Clc1ccc(cc1)C(=O)N2CCC3(CCN(Cc4cccc(Oc5ccccc5)c4)CC3)CC2,7.09,Dev-set
CHEMBL259243,Clc1ccc(cc1)C(=O)N2CCC3(CCN(Cc4ccccc4Oc5ccccc5)CC3)CC2,8.19,Dev-set
CHEMBL2036753,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1Cl,6.25,Dev-set
CHEMBL2021967,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)c1,4,Dev-set
CHEMBL2024387,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCN3CCCC3)cc2)c1,4,Dev-set
CHEMBL2326481,CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1,4.92,Dev-set
CHEMBL3218482,CN(C)C(=O)c1ccc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cc1,4.23,Dev-set
CHEMBL3696117,Clc1ccc(Cn2c(\C=C\C3CCN(CC4CCCCC4)C3)nc5cc(Br)ccc25)cc1,5.96,Dev-set
CHEMBL3699574,Clc1ccc(Cn2c(CN3CCCC3=O)nc4ccccc24)cc1,5.15,Dev-set
CHEMBL2021978,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCCCN3CCCCC3)cc2)c1,4,Dev-set
CHEMBL2024398,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)c1,4,Dev-set
CHEMBL561805,CN(C)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,4.64,Dev-set
CHEMBL2031874,CN(C)C(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,4.96,Dev-set
CHEMBL1223817,CN(C)C(=O)N[C@@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,4.48,Dev-set
CHEMBL2325731,CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL2326482,CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1,4.48,Dev-set
CHEMBL1241824,CN(C)C(=O)c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.4,Dev-set
CHEMBL2031882,CN(C)C(=O)c1ccc(c(F)c1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,4.49,Dev-set
CHEMBL1946621,CN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4ccccn4,4.74,Dev-set
CHEMBL2024392,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCN3CCCCC3)cc2)c1,4,Dev-set
CHEMBL2036757,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,5.7,Dev-set
CHEMBL2036754,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(CC4CC4)C3)CC2)cc1Cl,6.03,Dev-set
CHEMBL550502,Clc1ccc(cc1Cl)N2CCN(CCN3Cc4ccccc4C3)C2=O,6,Dev-set
CHEMBL1767164,Clc1ccc(CC2=NN(C[C@H]3CCCN3CCCCc4ccc(OCCCN5CCCCCC5)cc4)C(=O)c6ccccc26)cc1,7.3,Dev-set
CHEMBL2036756,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(CCCc4ccccc4)C3)CC2)cc1Cl,6.4,Dev-set
CHEMBL2036774,Clc1ccc(NC(=O)N2CCN(C[C@H]3CN(CCO3)C4CC4)CC2)cc1Cl,4.8,Dev-set
CHEMBL473772,Clc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c3ccc(cc3)C(=N)N4CCCCC4)nc1,6.7,Dev-set
CHEMBL2035000,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1,4.85,Dev-set
CHEMBL3417042,Clc1ccc(cc1Cl)n2cc(NCCN3CCCCC3)nn2,5.77,Dev-set
CHEMBL3417049,Clc1ccc(cc1Cl)n2cc(NCCN3CCOCC3)nn2,5,Dev-set
CHEMBL3331484,Clc1ccc(CN(C2CC2)C3CNC3)cc1Cl,5.33,Dev-set
CHEMBL2021973,Clc1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(OCCCCN3CCCC3)cc2)c1,4,Dev-set
CHEMBL2146813,Clc1ccc(CC2=NN(C[C@H]3CCCN3CCCCc4ccc(OCCCN5CCCCCC5)cc4)C(=O)c6ccncc26)cc1,6.8,Dev-set
CHEMBL552367,Clc1ccc(Cl)c(CN2CCN(CCN3Cc4ccccc4C3)C2=O)c1,6.4,Dev-set
CHEMBL2326692,Clc1ccc(cc1Cl)C2CCCCNC2,5.21,Dev-set
CHEMBL2321998,Clc1ccc(cc1Cl)C2CNCC=CC2,4.96,Dev-set
CHEMBL1813471,Clc1ccc(cc1Cl)[C@]23CCCC[C@H]2CNC3,5.19,Dev-set
CHEMBL506548,Clc1cccc(COc2cnc(cc2Cl)c3ocnn3)c1,7,Dev-set
CHEMBL3287929,Clc1ccc(Sc2cn(nc2c3ccc(cc3)c4nocn4)c5cccnc5)cc1,5.3,Dev-set
CHEMBL496531,Clc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc45)C3=O)CC2)c1Cl,6.7,Dev-set
CHEMBL3634101,Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc4cccc5ccccc45)c1,5,Dev-set
CHEMBL3287926,Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1,5.8,Dev-set
CHEMBL219916,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,7.24,Dev-set
CHEMBL3287927,Clc1ccc(Sc2cn(nc2c3ccc4OCCOc4c3)c5ccccc5)cc1,4.5,Dev-set
CHEMBL3330442,Clc1ccc(s1)C(=O)NC[C@@H]2OC(=O)N3[C@H]2COc4cc(ccc34)N5CCOCC5=O,4.1,Dev-set
CHEMBL462508,Clc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1Cl,6.7,Dev-set
CHEMBL571229,Clc1cccc(CN2CCN(CCN3Cc4ccccc4C3)C2=O)c1,5.6,Dev-set
CHEMBL1095877,Clc1cccc(O[C@@H]2CN[C@H](C2)C(=O)N3CCCN(CC3)C4CCC4)c1,5.14,Dev-set
CHEMBL549825,Clc1cccc(OC([C@@H]2CCCNC2)c3cccnc3)c1Cl,5.18,Dev-set
CHEMBL2012263,Clc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)c1,5.9,Dev-set
CHEMBL495572,Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl,6.7,Dev-set
CHEMBL1642474,Clc1cccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)c1,8.72,Dev-set
CHEMBL312137,Clc1cccc(CN2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O)c1,6.36,Dev-set
CHEMBL436953,Clc1ccc2N(Cc3ccccc3)C(=O)C=C(NC4CCN(Cc5ccc6OCOc6c5)CC4)c2c1,6.6,Dev-set
CHEMBL523521,Clc1ccc(OC2CN(C2)S(=O)(=O)c3ccc4CCNCCc4c3)cc1,5.7,Dev-set
CHEMBL1079264,Clc1cccc(C(=O)N([C@H]2CCNC2)c3ccccc3)c1Cl,5.1,Dev-set
CHEMBL1579305,Clc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc23)c(Cl)c1,5.4,Dev-set
CHEMBL2171015,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)cc1Cl,5.2,Dev-set
CHEMBL1079263,Clc1cccc(C(=O)N([C@H]2CCNC2)C3=CCOC=C3)c1Cl,4.4,Dev-set
CHEMBL483964,Clc1cccc(c1)C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,5.24,Dev-set
CHEMBL1080968,Clc1cccc(C(=O)N(C2CCCC2)[C@H]3CCNC3)c1Cl,4.99,Dev-set
CHEMBL1325818,Clc1ccc2sc(SCC(=O)c3oc4ccccc4c3)nc2c1,6.5,Dev-set
CHEMBL2324257,Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1,8,Dev-set
CHEMBL1171886,Clc1ccc(Oc2ccc(cn2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5.85,Dev-set
CHEMBL551051,Clc1ccc2[nH]c3[C@@H](CCCc3c2c1)NC(=O)c4ccccn4,4.7,Dev-set
CHEMBL217789,Clc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.44,Dev-set
CHEMBL1095847,Clc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5.7,Dev-set
CHEMBL1823045,Clc1ccc(OC2CNC(C2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5.7,Dev-set
CHEMBL2171033,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4)cc1Cl,5,Dev-set
CHEMBL2036749,Clc1ccc(NC(=O)N2CCN(CC3CCCNC3)CC2)cc1Cl,5.8,Dev-set
CHEMBL541226,Clc1cccc(OC(C2CCNCC2)c3ccccc3)c1Cl,6.02,Dev-set
CHEMBL2036781,Clc1ccc(NC(=O)N2CCN(CC2)C(=O)[C@H]3CN(CCN3)C4CC4)cc1Cl,4.7,Dev-set
CHEMBL560177,Clc1cccc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.5,Dev-set
CHEMBL456171,Clc1ccc(cc1)N2C=C(C(=O)Nc3c(Cl)cncc3Cl)C(=O)c4cccnc24,6.7,Dev-set
CHEMBL3417044,Clc1ccc(cc1)n2cc(NCCN3CCCCC3)nn2,5.51,Dev-set
CHEMBL563860,Clc1cccc(c1)N2CCN(CCN3C[C@H]4CC[C@@H]3C4)C2=O,4.9,Dev-set
CHEMBL3356242,Clc1cccc(Cl)c1CCNCC(=O)N2CCc3ccccc3C2C4CCCCC4,4.26,Dev-set
CHEMBL561326,Clc1cccc(c1)N2CCN(CCN3CCC(CC3)c4oc(nn4)c5ccccc5)C2=O,6.6,Dev-set
CHEMBL562464,Clc1cccc(c1)N2CCN(CCN3C[C@@H]4CC[C@H]3Cc5ccccc5C4)C2=O,7.2,Dev-set
CHEMBL522235,Clc1ccc(cc1)n2c(nc3c(ncnc23)N4CCCCC4)c5ccccc5Cl,5.52,Dev-set
CHEMBL496770,Clc1ccc(cc1)n2c(nc3c(NN4CCCCC4)ncnc23)c5ccc(Cl)cc5Cl,5.57,Dev-set
CHEMBL2322000,Clc1ccc(cc1Cl)[C@H]2CNCC=CC2,4.9,Dev-set
CHEMBL1520705,Clc1ccc(cc1C(=O)Nc2sc3CCCCc3c2C#N)n4cnnc4,4.9,Dev-set
CHEMBL1334784,Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2,4.35,Dev-set
CHEMBL2171035,Clc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,4.9,Dev-set
CHEMBL524087,Clc1ccc(cc1)n2c(nc3c(NC4CCCCC4)ncnc23)c5ccc(Cl)cc5Cl,5.52,Dev-set
CHEMBL496352,Clc1ccc(cc1)n2c(nc3c(ncnc23)N4CCCCC4)c5ccc(Cl)cc5Cl,5.52,Dev-set
CHEMBL3355597,Clc1cccc(Cl)c1COc2oc(COc3ccccc3\C=C/4\SC(=O)NC4=O)nn2,4.54,Dev-set
CHEMBL1171823,Clc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4cccc(Cl)c4)CC2,6.5,Dev-set
CHEMBL2036763,Clc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1,4.55,Dev-set
CHEMBL563580,Clc1cccc(c1)N2CCN(CCN3[C@@H]4CCC[C@H]3CC4)C2=O,5.8,Dev-set
CHEMBL1085672,Clc1cccc(c1)N2CCN(CC3CCCCN3)C2=O,5.1,Dev-set
CHEMBL1112,Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl,6.2,Dev-set
CHEMBL563495,Clc1cccc(OC([C@H]2CCNC2)c3ccccn3)c1Cl,5,Dev-set
CHEMBL1331064,Clc1cccc(NC(=S)NC(=O)c2occc2)c1N3CCCCC3,6.3,Dev-set
CHEMBL522044,Clc1cccc(N2CCN(CCCCOc3cc4ccccc4cn3)CC2)c1Cl,6.8,Dev-set
CHEMBL565075,Clc1cccc(c1)N2CCN(CCN3C[C@@H]4CC[C@@H](CC4)C3)C2=O,6.4,Dev-set
CHEMBL525413,Clc1cccc(c1)C2N3CC[C@@H](NCc4cncn4Cc5ccc(C#N)c(Oc6cccc2c6)c5)C3=O,7.09,Dev-set
CHEMBL557110,Clc1cccc(c1)N2CCN(CCN3CCCC(C3)OCc4ccccc4)C2=O,7.1,Dev-set
CHEMBL559873,Clc1cccc(c1)N2CCN(CCN3CCCc4sccc4C3)C2=O,6.1,Dev-set
CHEMBL2326688,Clc1cccc(c1)C2CNCC=CC2,4.48,Dev-set
CHEMBL461236,Clc1cccc(c1)N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2,6.5,Dev-set
CHEMBL1493936,Clc1cccc(c1)c2oc(\C=C\3/SC(=N)N(C3=O)c4nccs4)cc2,6.4,Dev-set
CHEMBL1509659,Clc1cccc(c1)C(=O)NN2C(=S)S\C(=C/c3nc4ccccc4[nH]3)\C2=O,5.2,Dev-set
CHEMBL1223870,CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,4.48,Dev-set
CHEMBL524171,Clc1ccccc1OC2CN(C2)S(=O)(=O)c3ccc4CCNCCc4c3,5.5,Dev-set
CHEMBL448971,Clc1ccccc1O[C@@H]2CCN(C2)S(=O)(=O)c3ccc4CCNCCc4c3,5.5,Dev-set
CHEMBL2171013,CN(C(=O)N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)S(=O)(=O)c4ccc(C)cc4,6.5,Dev-set
CHEMBL492301,Clc1ccccc1OC2CCN(CC2)S(=O)(=O)c3ccc4CCNCCc4c3,5.5,Dev-set
CHEMBL1771102,Clc1cnc(nc1)N2CCC(CC2)[C@H]3C[C@H]3CCOc4ccc(cn4)n5ccnn5,4.36,Dev-set
CHEMBL1389571,Clc1ccccc1OCC(=O)NC(=S)Nc2ccccc2N3CCCC3,5.8,Dev-set
CHEMBL492557,Clc1ccccc1O[C@H]2CCN(C2)S(=O)(=O)c3ccc4CCNCCc4c3,5.3,Dev-set
CHEMBL1771101,Clc1cnc(nc1)N2CCC(CC2)[C@H]3C[C@H]3CCOc4ccc(cc4)n5ccnn5,4.72,Dev-set
CHEMBL575966,CN(C(=O)c1c(C)onc1c2ccccc2Cl)c3ccc(Cl)cc3,4.3,Dev-set
CHEMBL1802914,CN([C@H]1CCOC1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5,4.52,Dev-set
CHEMBL2391797,CN(C)[C@@H]1CCN(C1)C(=O)c2ccc(O)cc2OC[C@@H](O)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,4.76,Dev-set
CHEMBL576138,CN(C(=O)c1c(C)onc1c2ccccc2Cl)c3ccc(C)c(Cl)c3,4.3,Dev-set
CHEMBL519418,CN(C)[C@@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)S(=O)(=O)C)ncc2C(F)(F)F,5.33,Dev-set
CHEMBL2419564,CN(C(=O)c1ccncc1)c2ccc(OCc3ccc4ccccc4n3)cc2,4.3,Dev-set
CHEMBL3207466,CN(\N=C\c1sccc1C)c2cnc3ccccc3n2,6.7,Dev-set
CHEMBL203700,CN(C)[C@@H]1CC[C@](CC1)(N2CCC(C2=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4,6,Dev-set
CHEMBL2012181,Clc1cn(Cc2ccccc2)c3ncnc(OC4CCN(Cc5cscn5)CC4)c13,5.8,Dev-set
CHEMBL1643783,CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c4ccc(F)cc4,4.22,Dev-set
CHEMBL508861,ClCc1nnc2c3cc(c4ccccc4)c(nc3ccn12)c5ccc(CN6CCC(CC6)c7n[nH]c(n7)c8ccccn8)cc5,5.7,Dev-set
CHEMBL564021,Clc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL1643773,CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c4ccc(F)cc4,4.46,Dev-set
CHEMBL1835993,CN([C@@H]1CCN(C1)C2CCC2)C(=O)c3ccc(Cn4c(C)nc5ccccc45)cc3,4.52,Dev-set
CHEMBL561132,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c4ccc(F)cc4,4.4,Dev-set
CHEMBL298475,CN([C@@H]1[C@@H](O)C(C)(C)Oc2ccc(OCCCC(F)(F)F)cc12)S(=O)(=O)C,4.9,Dev-set
CHEMBL1835999,CN([C@@H]1CCN(C1)C2CCC2)C(=O)c3ccc(cc3)n4cccn4,4.6,Dev-set
CHEMBL1823043,Clc1cccc(OC2CNC(C2)C(=O)N3CCCN(CC3)C4CCC4)c1,5.14,Dev-set
CHEMBL559456,Clc1cccc(OC(C2CCNCC2)c3cccnc3)c1Cl,5.29,Dev-set
CHEMBL551386,Clc1ccccc1CN2CCN(CCN3Cc4ccccc4C3)C2=O,5.7,Dev-set
CHEMBL493757,Clc1cccc(OC2CN(C2)S(=O)(=O)c3ccc4CCNCCc4c3)c1,5.4,Dev-set
CHEMBL104,Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4,5.52,Dev-set
CHEMBL1762811,Clc1cccc2c(cn(CC3CCOCC3)c12)c4nc(CN5CCOCC5)cs4,5.4,Dev-set
CHEMBL1171002,Clc1cccc(Oc2ccc(cn2)C(=O)N3CCCN(CC3)C4CCC4)c1,5,Dev-set
CHEMBL2022940,Clc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,4.9,Dev-set
CHEMBL218038,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(c1)N4CCCC(C4)C(=O)O,5.8,Dev-set
CHEMBL481932,CN([C@H]1CCN(C)C[C@@H]1F)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F,4.43,Dev-set
CHEMBL375330,CN([C@@H]1CCN(CCCc2ccc(Cl)cc2)C1)C(=O)N3CC[C@@H](C3)N(C)C(=O)c4ccc(cc4)c5ccc(cc5)C(F)(F)F,6.77,Dev-set
CHEMBL1835062,Cc1cccc(Nc2nc(NC[C@H]3CCCN3)ncc2C(=O)N)c1,5.6,Dev-set
CHEMBL437728,CN([C@H]1CCc2cc(CN3CCN(CC3)C(=O)N)ccc2C1)C(=O)c4ccc(cc4)c5ccc(F)cc5,5.17,Dev-set
CHEMBL554336,CN([C@H]1CCNC1)C(=O)c2ccccc2Oc3ccccc3,5.04,Dev-set
CHEMBL481931,CN([C@H]1CCN(C)C[C@H]1F)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F,4.69,Dev-set
CHEMBL2029735,CN([C@H](CO)CCC(=O)NCCF)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL2010844,CN([C@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,5.44,Dev-set
CHEMBL1835058,Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(=O)N)c1,5.6,Dev-set
CHEMBL1835066,Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(=O)N)c1,5.1,Dev-set
CHEMBL1835060,Cc1cccc(Nc2nc(NCC3CCCCN3)ncc2C(=O)N)c1,5.6,Dev-set
CHEMBL1834758,Cc1cccc(Nc2nc(N[C@H]3CCCNC3)ncc2C(=O)N)c1,5.8,Dev-set
CHEMBL1835059,Cc1cccc(Nc2nc(NC3CNC3)ncc2C(=O)N)c1,5.8,Dev-set
CHEMBL1835061,Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(=O)N)c1,6,Dev-set
CHEMBL1835064,Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)ncc2C(=O)N)c1,5.2,Dev-set
CHEMBL1097718,Cc1cccc(Nc2nc(nc3c(C)nn(CCOCC(F)(F)F)c23)N4CCNCC4)n1,6.25,Dev-set
CHEMBL382851,CN([C@H]1CCN(C1)C(=O)N2CC[C@H](C2)NCCC(C)(C)c3ccc(Cl)cc3)C(=O)c4ccc(cc4)c5ccc(cc5)C(F)(F)F,5.59,Dev-set
CHEMBL374637,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(c1)N(C)CCCC(=O)O,5.2,Dev-set
CHEMBL1643514,CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c3ccccc13,5.07,Dev-set
CHEMBL2010849,CN([C@@H]1CCN(Cc2ccc(nc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,4.82,Dev-set
CHEMBL270314,CN(C)[C@H]1CCN(CCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1,5.64,Dev-set
CHEMBL218682,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(c1)N4CCCCC4C(=O)O,5.7,Dev-set
CHEMBL221956,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(c1)N4CCC(CC4)C(=O)O,5,Dev-set
CHEMBL271606,CN(C)[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1,6.22,Dev-set
CHEMBL218609,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(c1)N4CCCCC4,6.9,Dev-set
CHEMBL2010851,CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C,5.38,Dev-set
CHEMBL1836039,CN([C@@H]1CCN(C1)C2CCCC2)C(=O)c3ccc(cc3)n4c(C)nc5ccccc45,5.64,Dev-set
CHEMBL2010852,CN([C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,4.8,Dev-set
CHEMBL2010845,CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,5.7,Dev-set
CHEMBL2010853,CN([C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,5.15,Dev-set
CHEMBL2010848,CN([C@@H]1CCN(Cc2ccc(cn2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,5,Dev-set
CHEMBL1836040,CN([C@@H]1CCN(C1)C2CCCCC2)C(=O)c3ccc(cc3)n4c(C)nc5ccccc45,5.55,Dev-set
CHEMBL2010850,CN([C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)n5cnnn5,5.33,Dev-set
CHEMBL1836037,CN([C@@H]1CCN(C1)C2CCC2)C(=O)c3ccc(cc3)n4c(C)nc5ccccc45,4.52,Dev-set
CHEMBL2386558,CN(C)C(=O)[C@H]1C[C@@H]1c2ccc(cc2)c3ncn(C)c3Sc4ccc(Cl)cn4,4.43,Dev-set
CHEMBL492908,CN(C)C(=O)[C@H]1CC2(CCN(CC2)c3cc(N)ccn3)c4ccccc14,5.3,Dev-set
CHEMBL2153098,CN(C)c1ccc(\C=C\c2c(F)cccc2F)cc1,4.49,Dev-set
CHEMBL3314426,CN(C)c1ccc(\C=C\c2c(F)cccc2F)cn1,4.66,Dev-set
CHEMBL385710,CN(C)C(=O)C(CO)N(C)Cc1ccc2C[C@H](CCc2c1)N3CCN(CCc4ccc(F)cc4)CC3=O,4.6,Dev-set
CHEMBL258132,CN(C)C(=O)C(N)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3,5.17,Dev-set
CHEMBL237337,CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc4ncnn4c3,4.07,Dev-set
CHEMBL437557,CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@@H]2CC[C@H](CC2)c3ccc4ncnn4c3,4.05,Dev-set
CHEMBL3314429,CN(C)c1ccc(\C=C\c2c(F)cccc2Cl)cn1,4.23,Dev-set
CHEMBL3314424,CN(C)c1ccc(\C=C\c2c(F)cccc2Cl)nc1,4.68,Dev-set
CHEMBL375021,CN(C)c1ccc2c(Cc3cc(ccc3C24OC(=O)c5cc(ccc45)C(=O)NCCCCCCN(CCOc6ccc(NS(=O)(=O)C)cc6)CCc7ccc(NS(=O)(=O)C)cc7)N(C)C)c1,7.1,Dev-set
CHEMBL1822862,CN(C)C1CCC(CC1)c2ccc(OCCCN3CCCCC3)cc2,5,Dev-set
CHEMBL3314423,CN(C)c1ccc(\C=C\c2c(F)cccc2F)nc1,4.7,Dev-set
CHEMBL1369406,CN(C)c1ccc(cc1)C2(OC(=O)c3cc(ccc23)N(C)C)c4ccc(cc4)N(C)C,6.6,Dev-set
CHEMBL2333617,CN(C)c1cc(cc(COCC2(CCNCC2)c3ccc(F)cc3)n1)C(F)(F)F,5.08,Dev-set
CHEMBL328710,CN(C)c1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1,4.85,Dev-set
CHEMBL408962,CN(C)C(=O)C(=O)N(C)[C@H]1CCCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O,5,Dev-set
CHEMBL1935439,CN(C)C(=O)CN1CCCC(C1)c2nc3ccccc3n2CCOc4ccccc4,6.35,Dev-set
CHEMBL374690,CN(C)C(=O)COc1ccc2c(Cc3c(n[nH]c23)c4csc(c4)C#CCOc5ccccc5)c1,5,Dev-set
CHEMBL221756,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Sc3ccc(cc3)C(=O)N(C)C)cc2C(=O)Nc4ccc(Cl)cn4,6.4,Dev-set
CHEMBL218528,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Sc3ccc(cc3)C(=O)O)cc2C(=O)Nc4ccc(Cl)cn4,5.3,Dev-set
CHEMBL1223872,CN(C)C(=O)N[C@@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,4.48,Dev-set
CHEMBL1223871,CN(C)C(=O)N[C@@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,4.48,Dev-set
CHEMBL2326492,CN(C)C(=O)CN1CCc2cc3nc(N)sc3cc2CC1,4.48,Dev-set
CHEMBL1935431,CN(C)C(=O)CN1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5.5,Dev-set
CHEMBL220654,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(cc3)C(=O)O)cc2C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL221231,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Nc3ccc(Cl)cn3,5,Dev-set
CHEMBL495331,CN(C)C(=O)C(=O)NC(C)(C)C1=NC(=C(O)C(=O)N1C)C(=O)NCc2ccc(F)cc2,4.3,Dev-set
CHEMBL424895,CN(C)C(=O)[C@@H]1CCCN1Cc2ccc3C[C@H](CCc3c2)N(C)C(=O)c4ccc(cc4)c5ccc(F)cc5,5.3,Dev-set
CHEMBL221703,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Sc3ccccc3)cc2C(=O)Nc4ccc(Cl)cn4,7.1,Dev-set
CHEMBL222013,CN(C)C(=N)c1ccc(CN2[C@H](CN(CC2=O)S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C(=O)O)cc1,5,Dev-set
CHEMBL384658,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(CCC(=O)O)cc2C(=O)Nc3ccc(Cl)cn3,5,Dev-set
CHEMBL221906,CN(C)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3,6.48,Dev-set
CHEMBL2021985,CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1,4,Dev-set
CHEMBL3609521,CN(C)C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)Nc2nc3CCc4sc(nc4c3s2)C(C)(C)C,5.24,Dev-set
CHEMBL272637,CN(C)C[C@@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1,6,Dev-set
CHEMBL445957,Clc1nc2ccccc2nc1Cl,4.55,Dev-set
CHEMBL472967,CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3)c(F)c1,6.4,Dev-set
CHEMBL2441565,CN(C)C\C=C\C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc12,5,Dev-set
CHEMBL1822444,CN(C)C1(CNC(=O)N2CCC(CC2)c3onc(n3)c4ccc5ccccc5n4)CCCC1,4.42,Dev-set
CHEMBL1612246,CN(C)c(cc1)ccc1C(=N)c2ccc(cc2)N(C)C,4.8,Dev-set
CHEMBL64894,CN(C)c(cc1)ccc1C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,4.9,Dev-set
CHEMBL597276,Clc1cnc2oc(nc2c1)N3CCN4CCC3CC4,5.66,Dev-set
CHEMBL3422980,Clc1cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2c1,8.31,Dev-set
CHEMBL1566504,ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,4.8,Dev-set
CHEMBL2207734,Clc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1,5,Dev-set
CHEMBL303579,ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2,4.6,Dev-set
CHEMBL3408214,Clc1cncc(c2ccc3cnccc3c2)c1N4CCC5(CCNC5=O)CC4,5,Dev-set
CHEMBL597241,Clc1cnc2nc(oc2c1)N3CCN4CCC3CC4,5.48,Dev-set
CHEMBL3237444,Clc1nccc2c3cnc(Nc4ccc(cn4)N5CCNCC5)nc3n(C6CCCC6)c12,5.7,Dev-set
CHEMBL429761,CN(C)C[C@H]1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)C1,5.73,Dev-set
CHEMBL2204245,CN(C)c1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.6,Dev-set
CHEMBL36296,CN(C)c1ccc(N)cc1,4.45,Dev-set
CHEMBL377566,CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F,4.71,Dev-set
CHEMBL3084938,CN(C)C(=O)Nc1ccc(cc1)S(=O)(=O)N[C@@H]2CC[C@H](CC2)[C@H](N)C(=O)N3CCCC3,4,Dev-set
CHEMBL375513,CN(C)c1ccc2c(Oc3cc(ccc3C24OC(=O)c5cc(ccc45)C(=O)N(CCOc6ccc(NS(=O)(=O)C)cc6)CCc7ccc(NS(=O)(=O)C)cc7)N(C)C)c1,6,Dev-set
CHEMBL3422949,CN(C)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.08,Dev-set
CHEMBL2171014,CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,4.7,Dev-set
CHEMBL1613260,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,4.15,Dev-set
CHEMBL395332,CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F,5.15,Dev-set
CHEMBL381533,CN(C)C(=O)N1CC(=C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,4.48,Dev-set
CHEMBL3220882,CN(C)C\C=C\C(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,4.04,Dev-set
CHEMBL1090817,CN(C)C(c1ccccc1)C(O)(c2cccnc2)c3cccnc3,4.22,Dev-set
CHEMBL120563,CN(C)C(=S)SSC(=S)N(C)C,4.35,Dev-set
CHEMBL1200750,CN(C)C(C)CN1c(cccc2)c2Sc(c13)cccc3,4.8,Dev-set
CHEMBL240923,CN(C)C(=O)N1CC(=C[C@@]1(CC[C@@H](N)C(F)F)c2ccccc2)c3cc(F)ccc3F,4.8,Dev-set
CHEMBL395034,CN(C)C(=O)N1CC(=C[C@@]1(CC[C@H](N)C(F)F)c2ccccc2)c3cc(F)ccc3F,4.8,Dev-set
CHEMBL1389707,Clc1cccc(c1)C(=O)NC(=S)NCCc2ccccc2,5.5,Dev-set
CHEMBL1092649,CN(C)CCC1=C(Cc2cnccn2)c3ccc(F)cc3C1,6.23,Dev-set
CHEMBL559251,CN(C)CCC1=C(Cc2cnccn2)c3ccccc3C1,5.26,Dev-set
CHEMBL1090198,CN(C)CCC1=C(Cc2ncccn2)c3ccccc3C1,5.5,Dev-set
CHEMBL1088898,CN(C)CCC1=C(Cc2nccnc2C)c3ccccc3C1,5.5,Dev-set
CHEMBL3314433,CN(C)c1ncc(\C=C\c2c(F)cccc2F)cn1,4.39,Dev-set
CHEMBL1829623,CN(C)c1ncc(cn1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.01,Dev-set
CHEMBL3291423,CN(C)c1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C,4.48,Dev-set
CHEMBL255620,CN(C)c1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,4.7,Dev-set
CHEMBL1200469,CN(C)CCCN1c(cccc2)c2Sc(c13)cccc3,5,Dev-set
CHEMBL1818296,CN(C)CCC1CCN(CC1)c2cc(C(=O)NC[C@@H]3CC[C@@H](CNC(=O)OC(C)(C)C)CC3)c4ccccc4n2,4.48,Dev-set
CHEMBL368895,CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c3cn(c4ccc5ccccc5c4)c6ccccc36)c7ccccc17,7.55,Dev-set
CHEMBL1200710,CN(C)CCCN(c(c12)cc(Cl)cc1)c3c(CC2)cccc3,5.3,Dev-set
CHEMBL1088899,CN(C)CCC1=C(Cc2cnc(C)cn2)c3ccccc3C1,5.5,Dev-set
CHEMBL1088882,CN(C)CCC1=C(Cc2cncc(C)n2)c3ccccc3C1,5.5,Dev-set
CHEMBL1092600,CN(C)CCC1=C(Cc2cnccn2)c3ccc(C)cc3C1,6.28,Dev-set
CHEMBL1092259,CN(C)CCC1=C(Cc2cnccn2)c3ccc(Cl)cc3C1,6.96,Dev-set
CHEMBL1118,CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2,1.7,Dev-set
CHEMBL558467,CN(C)C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4,7.2,Dev-set
CHEMBL513608,CN(C)c1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,7.96,Dev-set
CHEMBL3422960,CN(C)c1cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c(F)cnc2c1,7.74,Dev-set
CHEMBL3422975,CN(C)c1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1C(F)(F)F,8.64,Dev-set
CHEMBL216821,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cc3)c4ccc(F)cc4,5.74,Dev-set
CHEMBL267320,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cc3)c4ccccn4,4.52,Dev-set
CHEMBL215278,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cn3)c4ccc(Cl)cc4,5.59,Dev-set
CHEMBL215660,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cn3)c4ccc(F)cc4,5.28,Dev-set
CHEMBL1200948,CN(C)CC(C)CN(c(c12)cccc1)c3c(CC2)cccc3,4.8,Dev-set
CHEMBL3422976,CN(C)c1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1F,8.92,Dev-set
CHEMBL1289400,CN(C)CC(O)Cn1ncc2cc(ccc12)N3C=CC(=CC3=O)OCc4ccccc4,4.9,Dev-set
CHEMBL1908842,CN(C)CC(=O)N1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL1829631,CN(C)c1cccc(c1)[C@@]2(O)CC[C@@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.6,Dev-set
CHEMBL1834786,CN(C)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.92,Dev-set
CHEMBL1554717,CN(C)c1cccc(c12)c(ccc2)S(=O)(=O)NCCCCN3CCN(CC3)c4c(OC)cccc4,5.85,Dev-set
CHEMBL563451,CN(C)C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(C)cc4,7.1,Dev-set
CHEMBL7463,CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15,6,Dev-set
CHEMBL210273,CN1C(=O)C=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(OC(F)(F)F)ccc15,5.7,Dev-set
CHEMBL206030,CN1C(=O)C=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(OC(F)F)ccc15,5.7,Dev-set
CHEMBL360861,CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])N(C)C1=O,5,Dev-set
CHEMBL3290343,CN1C(=O)C=CC2=C1C=CC(=O)N2CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N,4.48,Dev-set
CHEMBL250532,CN(C)CCC[C@]1([C@@H]2COc3ccc(C)cc3N2N=C1C(=O)C)c4ccccc4,5.62,Dev-set
CHEMBL429553,CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(=O)C)c4ccccc4,5.7,Dev-set
CHEMBL250328,CN(C)CCC[C@]1([C@@H]2COc3ccc(F)cc3N2N=C1C(=O)C)c4ccccc4,5.23,Dev-set
CHEMBL247044,CN(C)CCC[C@]1(CN(N=C1C(=O)C)c2cc(C)ccc2F)c3ccccc3,5.52,Dev-set
CHEMBL488249,CN1C(=O)c2ccccc2N=C1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.25,Dev-set
CHEMBL266725,CN1C(=O)C=Cc2ccc(CN3CCC(CC3)NC(=O)C4=CC(=O)c5ccc(F)cc5O4)cc12,4.32,Dev-set
CHEMBL488248,CN1C(=O)c2ccccc2N=C1c3ccc(OCCCN4CCCC4)cc3,5.54,Dev-set
CHEMBL454642,CN1C(=O)c2cccc(F)c2N=C1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.1,Dev-set
CHEMBL3291066,CN1C(=O)C=C(N[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c4noc(C)c4C)c5nccnc15,4.48,Dev-set
CHEMBL377884,CN1C(=O)C=C(NC2CCN(C\C=C\c3ccccc3)CC2)c4cc(Cl)ccc14,7.5,Dev-set
CHEMBL3290772,CN1C(=O)C=C(NC2CCN(CC2)C(=O)c3cnn(C)c3Cl)c4ccccc14,4.48,Dev-set
CHEMBL206953,CN1C(=O)C=C(NC2CCN(Cc3ccc4ccccc4c3)CC2)c5cc(Cl)ccc15,6.7,Dev-set
CHEMBL1092662,CN(C)CCC1=C(Cc2cccnn2)c3ccc(F)cc3C1,6.05,Dev-set
CHEMBL402057,CN(C)Cc1ccccc1Oc2ccc(Cl)cc2Cl,5.1,Dev-set
CHEMBL409459,CN(C)CC1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1,5.78,Dev-set
CHEMBL301956,CN(C)Cc1cn(c2ccc(F)cc2)c3ccc(Cl)cc13,7.96,Dev-set
CHEMBL410234,CN(C)CCC(=O)Nc1cc(nc(n1)c2oc(C)cc2)n3nc(C)cc3C,6.19,Dev-set
CHEMBL1818303,CN(C)CCC1CCN(CC1)c2cc(C(=O)NC[C@@H]3CC[C@@H](CNC(=O)OCC(C)(C)C)CC3)c4ccccc4n2,4.9,Dev-set
CHEMBL2325993,CN(C)CCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4,Dev-set
CHEMBL1083999,CN(C)CCCCc1ccc(cc1)C(C)(C)C,5.12,Dev-set
CHEMBL1084000,CN(C)CCCCc1ccc(cc1)C2(C)COC2,4.46,Dev-set
CHEMBL1092652,CN(C)CCC1=C(Cc2cccnn2)c3ccc(Cl)cc3C1,6.66,Dev-set
CHEMBL2325992,CN(C)CCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4,Dev-set
CHEMBL1090197,CN(C)CCC1=C(Cc2cccnn2)c3ccccc3C1,5.5,Dev-set
CHEMBL1200636,CN(C)CCC=C1c(cccc2)c2C=Cc(c13)cccc3,5,Dev-set
CHEMBL3314349,CN(C)Cc1ccc2CN(CCc2c1)C(=O)c3cc4cc(Cl)ccc4n3C,5.31,Dev-set
CHEMBL401895,CN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)c1,5.92,Dev-set
CHEMBL2381898,CN(C)Cc1ccccc1c2ccc(NC(=O)Nc3cccnc3Oc4ccccc4C(C)(C)C)c(F)c2,5.27,Dev-set
CHEMBL443922,CN(C)Cc1ccccc1Oc2ccc(Cl)c(Cl)c2,5.67,Dev-set
CHEMBL216314,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(nc3)c4ccc(F)cc4,5,Dev-set
CHEMBL2029721,CN(CC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4CC(CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL1682272,CN(CC(=O)N)Cc1onc(n1)c2cn(CC3CCOCC3)c4c(Cl)cccc24,4.5,Dev-set
CHEMBL205437,CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F,5.89,Dev-set
CHEMBL2029726,CN(CC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4C[C@H](CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL506827,CN(C)CCN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5,Dev-set
CHEMBL128007,CN(C)CCN1C(=O)C(NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c3ccccc3)c4ccccc14,7,Dev-set
CHEMBL2029725,CN(CC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4C[C@@H](CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL499554,CN(C)CCN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccccn8)cc5,5.22,Dev-set
CHEMBL506789,CN(Cc1ccc2ccccc2c1)[C@H]3CCNC3,5.3,Dev-set
CHEMBL551536,CN(Cc1ccccc1)C(=O)c2ccc(cc2)C3=CC4(CCNCC4)Oc5ccccc35,5.8,Dev-set
CHEMBL1802910,CN(Cc1ccccc1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5,4.52,Dev-set
CHEMBL550818,CN(CC1CCOCC1)C2CCN(CC2)c3nc4ccccc4n3Cc5ccc(F)cc5,7.54,Dev-set
CHEMBL214432,CN(CC(=O)N(C)C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cc3)c4ccc(F)cc4,5.74,Dev-set
CHEMBL518148,CN(C1CCNCC1)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F,4.7,Dev-set
CHEMBL220755,CN(CC(=O)O)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3,5.9,Dev-set
CHEMBL206249,CN(C1CCNCC1)C(=O)N2CC(=CC2c3cccc(O)c3)c4cc(F)ccc4F,5.18,Dev-set
CHEMBL1809039,CN(C)CCn1cc2C[C@H]3N(C[C@@H](C=C3c4cccc1c24)C(=O)N5CCCC5)C(=O)Nc6ccccc6,4.52,Dev-set
CHEMBL1215755,CN(C)CCN(C)C(=O)c1ccc(cc1)C2=NN(C(C2)c3ccc(F)cc3)c4ccc(cc4)C#N,6.77,Dev-set
CHEMBL2347993,CN(C)CCCn1nc(c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c4ccc(C)cc14,4.52,Dev-set
CHEMBL359808,CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c3cn(c4cncc5ccccc45)c6ccccc36)c7ccccc17,6.3,Dev-set
CHEMBL248296,CN(C)CCCOc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1F,4.19,Dev-set
CHEMBL2012023,CN(c1ccc(Cl)cc1)c2ccc(Nc3nccc(N)n3)cc2,6.1,Dev-set
CHEMBL1822792,CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5,4.52,Dev-set
CHEMBL1289399,CN(C)CCCn1ncc2cc(ccc12)N3C=CC(=CC3=O)OCc4ccccc4,5.85,Dev-set
CHEMBL1223599,CN(c1ccc(cc1)[C@]23CNC[C@H]2C3)S(=O)(=O)c4ccccc4,4.2,Dev-set
CHEMBL503652,CN(C)CCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)C8=CNC(=O)C=C8)cc5,6.1,Dev-set
CHEMBL455071,CN(C)CCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8cc[n+]([O-])cc8)cc5,5.1,Dev-set
CHEMBL503270,CN(C)CCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccc(N)nc8)cc5,5.46,Dev-set
CHEMBL443661,CN(C)CCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccccn8)cc5,5.68,Dev-set
CHEMBL2347419,CN(C)CCCn1nc(c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c4cc(OC(F)F)ccc14,5.2,Dev-set
CHEMBL359486,CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c3cn(c4cnc5ccccc5c4)c6ccccc36)c7ccccc17,7.5,Dev-set
CHEMBL559061,CN(C)CCN(C)C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4,6.1,Dev-set
CHEMBL2347415,CN(C)CCCn1nc(c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c4cc(OC(F)F)ccc14,6.52,Dev-set
CHEMBL2069923,CN(CC1=Nc2ccccc2C(=O)N1)Cc3oc(nn3)c4ccccc4,4.48,Dev-set
CHEMBL455511,CN(C)Cc1cc(C)ccc1Oc2ccc(Cl)c(Cl)c2,5.47,Dev-set
CHEMBL425994,CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc3ncnc4ccccc34,5,Dev-set
CHEMBL3314362,CN(C)Cc1cc2CCN(Cc2cc1C)C(=O)c3cc4cc(Cl)ccc4n3C,4.89,Dev-set
CHEMBL488069,CN(C)Cc1ccc(cc1Oc2ccc(Cl)c(Cl)c2)C(F)(F)F,5.95,Dev-set
CHEMBL2010838,CN(C1CCN(Cc2ccc(cn2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,5.38,Dev-set
CHEMBL2010835,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(NC(=O)C)cc3,5.35,Dev-set
CHEMBL368416,CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c3cn(c4cccnc4)c5ccccc35)c6ccccc16,6.2,Dev-set
CHEMBL2010841,CN(C1CCN(Cc2ccc(cc2)c3noc(C)n3)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,5.19,Dev-set
CHEMBL217820,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(nc3)c4ccc(Cl)cc4,5.29,Dev-set
CHEMBL216741,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cc3)c4ccc(Cl)cn4,4.85,Dev-set
CHEMBL3314352,CN(C)Cc1ccc2CN(CCc2c1)C(=O)c3cc4cc(Br)ncc4n3C,4.5,Dev-set
CHEMBL216406,CN(C)Cc1ccc2C[C@H](CCc2c1)N(C)C(=O)c3ccc(cn3)c4ccccc4,4.7,Dev-set
CHEMBL1200462,CN(C)CC/C=C\1c(cccc2)c2OCc(c13)cccc3,5,Dev-set
CHEMBL1595524,CN(C)CC/C=C\1c(cccc2)c2Sc(c13)cc(Cl)cc3,5.55,Dev-set
CHEMBL2325727,CN(C)CC[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL101740,CN(C)CC\C=C/1\c2ccccc2COc3ccccc13,5.19,Dev-set
CHEMBL2010837,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccccc3,5.8,Dev-set
CHEMBL2010831,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,5.52,Dev-set
CHEMBL2010840,CN(C1CCN(Cc2ccc(c(F)c2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,5.55,Dev-set
CHEMBL208422,CN(C1CCN(CC1)C(=O)C)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F,5,Dev-set
CHEMBL2010836,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,5.92,Dev-set
CHEMBL216666,CN(Cc1ccc(cc1)c2ccccc2)C(=O)N3CCC[C@H]3CN4CCCC4,5.29,Dev-set
CHEMBL558863,CN(CC1(O)CCCCC1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.67,Dev-set
CHEMBL2010833,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(c(F)c3)S(=O)(=O)C,5.54,Dev-set
CHEMBL2069922,CN(CC1=Nc2ccccc2C(=O)N1)Cc3onc(n3)c4ccccc4,4.58,Dev-set
CHEMBL2010839,CN(C1CCN(Cc2ccc(nc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,4.89,Dev-set
CHEMBL2010842,CN(C1CCN(Cc2nc3cc(F)ccc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,5.89,Dev-set
CHEMBL2010843,CN(C1CCN(Cc2nc3CCCCc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,5.12,Dev-set
CHEMBL481920,CN(C1CCN(CCF)CC1)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F,4.86,Dev-set
CHEMBL94454,CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)C5=NC=CC(=O)N5,6.45,Dev-set
CHEMBL481959,CN(C1CCN(C)CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F,5.92,Dev-set
CHEMBL2010832,CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C,5.59,Dev-set
CHEMBL481921,CN(C1CCN(CC1)C2CC2)C(=O)N3CC(=C[C@@]3(CO)c4ccccc4)c5cc(F)ccc5F,4.8,Dev-set
CHEMBL455681,CN1C(=O)c2ccccc2N=C1c3ccc(OC4CCN(CC4)C5CCCC5)cc3,5.54,Dev-set
CHEMBL560935,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5ccccc5)\[C@@H]4O)[C@@]2(C)C=CC1=O,6.6,Dev-set
CHEMBL3590453,CN(CCCCOc1ccc(cc1)[N+](=O)[O-])Cc2ccc(cc2)[N+](=O)[O-],7.2,Dev-set
CHEMBL556848,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5ccncc5)\[C@@H]4O)[C@@]2(C)C=CC1=O,6.5,Dev-set
CHEMBL562471,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cccc(F)c5)\[C@@H]4O)[C@@]2(C)C=CC1=O,7.5,Dev-set
CHEMBL207220,CN(CCCCN1CCN(CC1)c2cccc(NC(=O)C)c2)S(=O)(=O)CC3CCCCC3,5.4,Dev-set
CHEMBL514217,CN(CCN1CCCCC1)C(=O)[C@@H]2CC[C@]3(CC2)OC(=O)c4ccccc34,5,Dev-set
CHEMBL3590452,CN(CCCCOc1ccc(cc1)[N+](=O)[O-])CCc2ccc(cc2)[N+](=O)[O-],8.8,Dev-set
CHEMBL220807,CN(CCCC(=O)O)C(=N)c1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cn3,5.9,Dev-set
CHEMBL549375,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cnc(C)nc5)\[C@@H]4O)[C@@]2(C)C=CC1=O,4.8,Dev-set
CHEMBL454407,CN1[C@@H](C[C@H](CN2CCCCC2)C1=O)C#Cc3ccccc3,5.16,Dev-set
CHEMBL2107804,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3cc(Cl)cc(Cl)c3,5.45,Dev-set
CHEMBL3084891,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4N,4.95,Dev-set
CHEMBL1642895,CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.63,Dev-set
CHEMBL562780,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cccnc5)\[C@@H]4O)[C@@]2(C)C=CC1=O,5.4,Dev-set
CHEMBL556431,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cc(F)cc(F)c5)\[C@@H]4O)[C@@]2(C)C=CC1=O,7.3,Dev-set
CHEMBL1642896,CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.28,Dev-set
CHEMBL564948,CN(CCN1CCN(C1=O)c2ccc(C)cc2)C[C@@]34CC[C@@H](CC3)C4(C)C,5.6,Dev-set
CHEMBL2029718,CN(CCCC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4CC(CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL557210,CN(CCO)C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4,6.9,Dev-set
CHEMBL2029739,CN(CCCC(=O)NCC#N)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL523167,CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(NS(=O)(=O)C)cc2,6.43,Dev-set
CHEMBL206798,CN(CCO)C(=O)N1CC(=C[C@H]1c2cccc(O)c2)c3cc(F)ccc3F,4.8,Dev-set
CHEMBL3590445,CN(CCOc1ccc(cc1)[N+](=O)[O-])CCc2ccc(cc2)[N+](=O)[O-],7.6,Dev-set
CHEMBL2158289,CN(CCO)CC(=O)N1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL1939738,CN(CCO)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,4.82,Dev-set
CHEMBL2029738,CN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL550513,CN(CCC(=O)N1CCCC1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.55,Dev-set
CHEMBL382587,CN(CCCN)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F,5.89,Dev-set
CHEMBL1214177,CN(CCCN1CCN(CC1)c2cccc(Cl)c2Cl)C(=O)c3cc(c4ccccc4)n(C)c3C,6.3,Dev-set
CHEMBL492556,CN(CC1COc2ccccc12)S(=O)(=O)c3ccc4CCNCCc4c3,5.5,Dev-set
CHEMBL2029734,CN(CCCC(=O)NC1COC1)C(=O)c2ccc3c(c2)c4C[C@@H](CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL2029723,CN(CCC(=O)NC1CC1)C(=O)c2ccc3c(c2)c4CC(CCc4n3C)C5CCOCC5,4.48,Dev-set
CHEMBL1802909,CN(Cc1cnccn1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5,5.15,Dev-set
CHEMBL559246,CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O,3.89,Dev-set
CHEMBL3299132,Clc1ccc2OC=C(CC3SC(=O)NC3=O)C(=O)c2c1,6.87,Dev-set
CHEMBL1956107,CN[C@@H]1CC[C@@H](CC1)N2CCc3ccc(NC(=N)c4cccs4)cc23,4.89,Dev-set
CHEMBL1113,Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,5,Dev-set
CHEMBL194564,Clc1ccc2OC(=O)C=C(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1,5.65,Dev-set
CHEMBL1642897,CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.8,Dev-set
CHEMBL2376806,CN[C@@H]1CCN(C1)c2nc(N)nc3cc(cnc23)C4CC4,4,Dev-set
CHEMBL1915540,CN[C@@H]1CCN(C1)c2cc(NCC3CC3)nc(N)n2,5.5,Dev-set
CHEMBL230915,CN[C@@H](CC#N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4C(C)COc2c34)C(=O)O,3.8,Dev-set
CHEMBL1824042,Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,5.52,Dev-set
CHEMBL208473,Clc1ccc2N(Cc3ccncc3)C(=O)C=C(NC4CCN(Cc5ccc6OCOc6c5)CC4)c2c1,6.4,Dev-set
CHEMBL1080789,Clc1cccc(C(=O)N(CCC2CC2)[C@H]3CCNC3)c1Cl,5.15,Dev-set
CHEMBL317520,Clc1cccc(c1)C(=O)N2CC[C@@H](C2)NCc3cncn3Cc4ccc(cc4)C#N,5.24,Dev-set
CHEMBL206314,Clc1ccc2N(Cc3ccccn3)C(=O)C=C(NC4CCN(Cc5ccc6OCOc6c5)CC4)c2c1,6.3,Dev-set
CHEMBL2030402,Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,4.52,Dev-set
CHEMBL845,Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4,5.35,Dev-set
CHEMBL377084,Clc1ccc2N(Cc3ccccn3)C(=O)C=C(NC4CCN(Cc5ccc6ccccc6c5)CC4)c2c1,7.1,Dev-set
CHEMBL1643513,CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c3ccccc13,5.49,Dev-set
CHEMBL1523964,CN[C@@H](C)[C@H](O)c1ccccc1,4.45,Dev-set
CHEMBL556229,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@@H]34)[C@@]2(C)C=CC1=O,6.6,Dev-set
CHEMBL2436225,CN[C@@H](C)C(=O)N[C@@H]([C@H](C)N1C(=O)C)C(=O)N(c(c12)ccc(C#N)c2)Cc3c(OC)ccc(c34)cccc4,4.7,Dev-set
CHEMBL230599,CN[C@@H](C)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O,3.8,Dev-set
CHEMBL551269,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cncnc5)\[C@@H]4O)[C@@]2(C)C=CC1=O,5,Dev-set
CHEMBL2449003,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3,4.9,Dev-set
CHEMBL1258165,CN1[C@@H]2CC[C@H]1C[C@@H](C2)Oc3cccc(c3)C(=O)N,7.48,Dev-set
CHEMBL551270,CN1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C\C(=C/c5cnc(nc5)C6CC6)\[C@@H]4O)[C@@]2(C)C=CC1=O,5.3,Dev-set
CHEMBL230600,CN[C@@H](CC#N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O,3.8,Dev-set
CHEMBL2023803,Cn(n1)cc(c1C)NC(=O)Cc2c(OC)cc(cc2)Oc3ccnc(c34)cc(cc4)OC,4,Dev-set
CHEMBL377241,CN[C@@H]1CCN(C1)c2ccc(cn2)N3N=Cc4cc(sc4C3=O)c5ccc(cc5)C(F)(F)F,5.74,Dev-set
CHEMBL1915048,CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ncc(Cl)cc34,5,Dev-set
CHEMBL473,CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2,8,Dev-set
CHEMBL2436226,CN[C@@H](C)C(=O)N[C@@H]([C@H](C)N1C(=O)C)C(=O)N(c(c12)ccc(C#N)c2)Cc3c(C)ccc(c34)cccc4,4.45,Dev-set
CHEMBL1289313,CN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(=O)N)cn(Cc4ccc(F)cc4)c2cn1,4.52,Dev-set
CHEMBL3590454,CN(CCOc1ccc(Cl)c(Cl)c1)CCc2ccc(Cl)c(Cl)c2,5.3,Dev-set
CHEMBL1642487,CN(CCOc1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3)Cc4ccccc4,9.09,Dev-set
CHEMBL1951608,CN1C(=O)N(Cc2nccc3ccccc23)C(=O)c4c1c(C#N)c(N5CCCNCC5)n4CC=C(C)C,5.72,Dev-set
CHEMBL1951602,CN1C(=O)N(Cc2ncccc2C#N)C(=O)c3c1c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C,4.77,Dev-set
CHEMBL448110,CN1C(=O)N=C(NC2CC3CCC(C2)N3Cc4ccc5OCOc5c4)c6cc(Cl)ccc16,6.5,Dev-set
CHEMBL207296,CN1C(=O)N=C(NC2CCN(Cc3ccc4ccccc4c3)CC2)c5cc(Cl)ccc15,6.8,Dev-set
CHEMBL207257,CN1C(=O)C(=C(NC2CCN(Cc3ccc4ccccc4c3)CC2)c5cc(Cl)ccc15)C#N,5.7,Dev-set
CHEMBL208340,CN1C(=O)C(=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc15)C#N,5.7,Dev-set
CHEMBL381335,CN1C(=O)C(=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc15)C(=O)N6CCCC6,5.7,Dev-set
CHEMBL1089865,CN1C(=O)C(=Cc2cnn(c12)c3c(F)cccc3F)c4cc(ccc4C)C(=O)NC5CC5,4.44,Dev-set
CHEMBL1081867,Cn1c(SCCCN2C[C@@H]3C[C@@]3(C2)c4ccc(cc4)C(F)(F)F)nnc1c5ccnnc5,5.4,Dev-set
CHEMBL207308,CN1C(=O)N=C(NC2CCN(Cc3ccc4ncccc4c3)CC2)c5cc(Cl)ccc15,5.8,Dev-set
CHEMBL1258034,Cn1c(SCCCN2CCC3CC3(CC2)c4ccc(cc4)C(F)(F)F)nnc1c5ccnnc5,5.3,Dev-set
CHEMBL1081686,Cn1c(SCCCN2C[C@@H]3C[C@@]3(C2)c4ccc(cc4)C(F)(F)F)nnc1c5ccccc5,6.2,Dev-set
CHEMBL1951609,CN1C(=O)N(Cc2nc(C)c3ccccc3n2)C(=O)c4c1c(C#N)c(N5CCCNCC5)n4CC=C(C)C,5.7,Dev-set
CHEMBL1951611,CN1C(=O)N(Cc2ncc3ccccc3c2C#N)C(=O)c4c1c(C#N)c(N5CCCNCC5)n4CC=C(C)C,5.74,Dev-set
CHEMBL1951599,CN1C(=O)N(Cc2nccc3ccccc23)C(=O)c4c1c(C#N)c(N5CCC[C@H](N)C5)n4CC=C(C)C,5.05,Dev-set
CHEMBL1951596,CN1C(=O)N(Cc2nccc3ccccc23)C(=O)c4c1c(C#N)c(N5CCC[C@H](N)C5)n4Cc6ccccc6,5.55,Dev-set
CHEMBL3291065,CN1C(=O)C=C(N[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c4cnn(C)c4Cl)c5cccnc15,4.48,Dev-set
CHEMBL338109,CN1C(=O)[C@H](NC(=O)C(N)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14,5.06,Dev-set
CHEMBL340353,CN1C(=O)[C@H](NC(=O)CCC2CCCCC2)N=C(c3ccccc3)c4ccccc14,6,Dev-set
CHEMBL9387,CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c3ccccc3)c4ccccc14,5.3,Dev-set
CHEMBL3194842,CN1C(=O)\C(=N/OC(=O)c2cccc3ccccc23)\c4ccccc14,5.9,Dev-set
CHEMBL2147072,CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5ccc(cc15)C#N,5.92,Dev-set
CHEMBL508712,CN1C(=O)c2cccc(C)c2N=C1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.7,Dev-set
CHEMBL453894,CN1C(=O)c2cccc(c2N=C1c3ccc(OC4CCN(CC4)C5CCC5)cc3)C(F)(F)F,6.46,Dev-set
CHEMBL453893,CN1C(=O)c2cccc(Cl)c2N=C1c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.96,Dev-set
CHEMBL1938867,CN1C(=O)C=C(N)N=C1SCc2ccc(cc2)C(C)(C)C,4.8,Dev-set
CHEMBL254316,CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O,3.5,Dev-set
CHEMBL3291062,CN1C(=O)C=C(N[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c4noc(C)c4C)c5cc(F)c(F)cc15,4.8,Dev-set
CHEMBL1945721,CN1C(=O)C(=Cc2nnc(c3c(F)cccc3Cl)n12)c4cc(cc(F)c4C)C(=O)NC5CC5,4.52,Dev-set
CHEMBL3084761,CN1[C@@H]2CCC[C@H]1C[C@@H](C2)NC(=O)c3cccc4oc(nc34)N5CCOCC5,5.85,Dev-set
CHEMBL3127404,CN1[C@H](CN(Cc2ccc(Cl)cc2)S(=O)(=O)c3cccc(c3)C#N)CCC1=O,4.52,Dev-set
CHEMBL70380,CN1C(=O)[C@@H](NC(=O)Nc2cccc(C)c2)N=C(c3ccccc3)c4ccccc14,5,Dev-set
CHEMBL332826,CN1C(=O)[C@H](NC(=O)\C=C\c2ccc(Cl)cc2Cl)N=C(c3ccccc3)c4ccccc14,5.82,Dev-set
CHEMBL1079475,Cn1c(SCCCN2C[C@@H]3C[C@@]3(C2)c4ccc(cc4)C(F)(F)F)nnc1c5cncnc5,5.5,Dev-set
CHEMBL554738,CN(CCN1CCN(C1=O)c2cccc(Cl)c2)Cc3cc4ccccc4s3,5.8,Dev-set
CHEMBL3084778,CN1[C@@H]2CCC[C@H]1C[C@@H](C2)NC(=O)c3cccc4oc(nc34)C5CC5,6.7,Dev-set
CHEMBL562948,CN(CCN1CCN(C1=O)c2ccccc2)C[C@@]34CC[C@@H](CC3)C4(C)C,5.4,Dev-set
CHEMBL563274,CN(CCN1CCN(C1=O)c2cccc(Cl)c2)C[C@@]34CC[C@@H](CC3)C4(C)C,5.5,Dev-set
CHEMBL1951597,CN1C(=O)N(C)c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc4ccccc4)c2C1=O,5.37,Dev-set
CHEMBL1819090,CN1C(=O)N(C)c2cc(N3CCC[C@@](C)(N)C3)n(Cc4cc(F)ccc4C#N)c2C1=O,4.52,Dev-set
CHEMBL26138,CN1C(=O)N(C)c2nc(\C=C\c3cccc(Cl)c3)n(C)c2C1=O,4.95,Dev-set
CHEMBL113,CN1C(=O)N(C)c2ncn(C)c2C1=O,5.31,Dev-set
CHEMBL567919,CN(CCN1CCN(C2COOC2)C1=O)C[C@@]34CC[C@@H](CC3)C4(C)C,5.2,Dev-set
CHEMBL560270,CN(CCN1CCN(C1=O)c2cccc(C)c2)C[C@@]34CC[C@@H](CC3)C4(C)C,5.8,Dev-set
CHEMBL1762806,CN(CCO)Cc1csc(n1)c2cn(CC3CCOCC3)c4c(Cl)cccc24,5.7,Dev-set
CHEMBL2324254,CN(CCOc1ccc(C)cc1)CCc2ccc(C)cc2,8.29,Dev-set
CHEMBL564347,CN(CCN1CCN(C1=O)c2ccc3OCOc3c2)C[C@@]45CC[C@@H](CC4)C5(C)C,5.2,Dev-set
CHEMBL549438,CN(CCN1CCN(C1=O)c2cccc(Cl)c2)Cc3onc(C)c3,4.3,Dev-set
CHEMBL558058,CN(CCN1CCN(C1=O)c2cccc(c2)C(F)(F)F)C[C@@]34CC[C@@H](CC3)C4(C)C,5.2,Dev-set
CHEMBL562836,CN(CCN1CCN(C1=O)c2ccc(F)cc2)C[C@@]34CC[C@@H](CC3)C4(C)C,5.5,Dev-set
CHEMBL1951601,CN1C(=O)N(Cc2cnc3ccccc3n2)C(=O)c4c1c(C#N)c(N5CCC[C@H](N)C5)n4CC=C(C)C,5.3,Dev-set
CHEMBL469345,CN1C(=O)COc2c(CCN3CCN(CC3)c4cccc5nc(C)ccc45)cccc12,5.4,Dev-set
CHEMBL472289,CN1C(=O)COc2cc(CCN3CCN(CC3)c4cccc5nc(C)ccc45)ccc12,5.5,Dev-set
CHEMBL256652,CN1C(=O)COc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc12,5.3,Dev-set
CHEMBL257534,CN1C(=O)COc2cc3CCN(CCCSc4nnc(c5ocnc5C)n4C)CCc3cc12,4.6,Dev-set
CHEMBL207668,CN1C(=O)N=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc15,6.8,Dev-set
CHEMBL1114,CN1C(=O)NC(=O)c2c1ncn2C,4.6,Dev-set
CHEMBL664,CN1C(CCC1=O)c2cccnc2,5.5,Dev-set
CHEMBL480501,Cn1c(nc2cc(ccc12)C(F)(F)F)N(Cc3ccc(cc3)C(=O)Nc4nnn[nH]4)[C@@H]5CC[C@H](CC5)C(C)(C)C,5,Dev-set
CHEMBL1951610,CN1C(=O)N(Cc2cn3ccccc3n2)C(=O)c4c1c(C#N)c(N5CCCNCC5)n4CC=C(C)C,5.74,Dev-set
CHEMBL522257,CN1C(=O)COc2ccc(CCN3CCN(CC3)c4cccc5nc(C)ccc45)cc12,6.1,Dev-set
CHEMBL1951600,CN1C(=O)N(Cc2nc(C)c3ccccc3n2)C(=O)c4c1c(C#N)c(N5CCC[C@H](N)C5)n4CC=C(C)C,5.17,Dev-set
CHEMBL1949693,CN1C(=O)N(Cc2c(cnc3ccccc23)C#N)C(=O)c4c1c(C#N)c(N5CCCNCC5)n4CC=C(C)C,6.05,Dev-set
CHEMBL487064,CN1C(=O)c2ccccc2N=C1c3ccc(OCCCN4CCCCC4)cc3,5.55,Dev-set
CHEMBL469589,CN1C(=O)COc2c(CCCN3CCN(CC3)c4cc(F)cc5nc(C)ccc45)cccc12,5.2,Dev-set
CHEMBL469375,CN1C(=O)COc2c(CCCN3CCN(CC3)c4cccc5nc(C)ccc45)cccc12,5.3,Dev-set
CHEMBL469374,CN1C(=O)COc2c(CCN3CCN(CC3)c4cc(F)cc5nc(C)ccc45)cccc12,5.4,Dev-set
CHEMBL225336,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCNC(=O)Nc6ccccc6)c2)CC1,5.1,Dev-set
CHEMBL224968,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCNC(=O)Oc6ccccc6)c2)CC1,5.56,Dev-set
CHEMBL426009,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCNc6ccccc6)c2)CC1,5.76,Dev-set
CHEMBL376779,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCNS(=O)(=O)c6ccccc6)c2)CC1,5.31,Dev-set
CHEMBL224497,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccc(C)c(C)c6)c2)CC1,5.6,Dev-set
CHEMBL387929,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccc(Cl)cc6)c2)CC1,5.44,Dev-set
CHEMBL225240,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccc(CN7CCOCC7)cc6)c2)CC1,5.59,Dev-set
CHEMBL225319,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6cccc(Cl)c6)c2)CC1,5.59,Dev-set
CHEMBL225334,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)C(=O)C1,4.28,Dev-set
CHEMBL225278,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)CC1=O,5,Dev-set
CHEMBL225318,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6Cl)c2)CC1,6.1,Dev-set
CHEMBL223219,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6cccnc6)c2)CC1,5.47,Dev-set
CHEMBL225192,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOCC(=O)N)c2)CC1,5,Dev-set
CHEMBL214808,CN1CCN(Cc2ccc3cc(ccc3n2)N4C=Nc5cc(sc5C4=O)c6ccc(Cl)cc6)CC1,4.66,Dev-set
CHEMBL3321963,CN1CCN(Cc2ccc3nc(Nc4ccc(cn4)C(F)(F)F)[nH]c3c2)CC1,4.67,Dev-set
CHEMBL571581,CN1CCN(Cc2ccc3oc(cc3c2)c4cncc(C#N)c4Nc5ccc6[nH]ccc6c5C)CC1,4.52,Dev-set
CHEMBL3221126,CN1CCN(CC1)c2cnc3cc(cc(NCc4ccc5cccnc5c4)c3c2)C(F)(F)F,4.12,Dev-set
CHEMBL2181296,CN1CCN(CC1)C(=O)c2ccc(cc2)c3cnc(N)c(c3)c4ccc(cc4)C(F)(F)F,4.79,Dev-set
CHEMBL2181490,CN1CCN(CC1)C(=O)c2ccc(cc2)c3cnc(N)c(c3)c4ccc(nc4)C(F)(F)F,5.09,Dev-set
CHEMBL390735,CN1CCN(CC1)C(=O)c2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2,5.76,Dev-set
CHEMBL1410748,CN1CCN(CC1)c(cc2)nc(c23)cccc3,4.45,Dev-set
CHEMBL1201155,CN1CCN(CC1)C2=Nc(cccc3)c3Oc(c24)ccc(Cl)c4,5,Dev-set
CHEMBL42,CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,4.98,Dev-set
CHEMBL715,CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24,6.74,Dev-set
CHEMBL100454,CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(CO)cc24,4.94,Dev-set
CHEMBL1256656,CN1CCN(CC1)c2c(OC)ccc(c2)NC(=O)c3ccc(cc3)-c(c4C)ccc(c4)-c(no5)nc5C,5.45,Dev-set
CHEMBL2333628,CN1CCN(CC1)c2cc(cc(COCC3(CCNCC3)c4ccccc4)n2)C(F)(F)F,4.8,Dev-set
CHEMBL1256737,CN1CCN(CC1)C2Cc(cccc3)c3Sc(c24)ccc(c4)SC,5.65,Dev-set
CHEMBL1256660,CN1CCN(CC1)C2Cc(cccc3)c3Sc(c24)ccc(Cl)c4,5.95,Dev-set
CHEMBL3321968,CN1CCN(CC1)c2cc(Cl)c3nc(Nc4ccc(Br)cn4)[nH]c3c2,5.14,Dev-set
CHEMBL3321980,CN1CCN(CC1)c2cc3[nH]c(Nc4cc(C5CC5)c(F)c(C)n4)nc3cn2,5.06,Dev-set
CHEMBL1651456,CN1CCN(CC1)c2ccc(cc2)c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Cl)cnc4[nH]3,5.64,Dev-set
CHEMBL1236904,CN1CCN(CC1)c2ccc(cc2)c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3,5.52,Dev-set
CHEMBL2333625,CN1CCC(COCc2cc(cc(n2)N3CCC4CC34)C(F)(F)F)(CC1)c5ccc(F)cc5,4.92,Dev-set
CHEMBL2204256,Cn1ccc(n1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.3,Dev-set
CHEMBL2333630,CN1CCC(COCc2cc(ccn2)C(F)(F)F)(CC1)c3ccc(F)cc3,4.54,Dev-set
CHEMBL2333629,CN1CCC(COCc2cc(cc(n2)N3CCC(CC3)C#N)C(F)(F)F)(CC1)c4ccc(F)cc4,5.11,Dev-set
CHEMBL2333646,CN1CCC(COCc2cncc(Br)c2)(CC1)c3ccccc3,4.89,Dev-set
CHEMBL2420425,CN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,5,Dev-set
CHEMBL1834851,Cn1ccc(n1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,7.3,Dev-set
CHEMBL2333616,CN1CCC(COCc2cc(Cl)cc(n2)C(F)(F)F)(CC1)c3ccccc3,4.92,Dev-set
CHEMBL3219119,Cn1ccc(NC(=O)c2cc(OC(CF)CF)cc(Oc3ccc(cc3)C(=O)N4CCC4)c2)n1,4.55,Dev-set
CHEMBL2146484,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cccnc4C2=O,5.6,Dev-set
CHEMBL1095201,CN1CCC[C@@H](C1)c2nc3ccccc3n2Cc4ccccn4,5,Dev-set
CHEMBL3219117,Cn1ccc(NC(=O)c2cc(O[C@H]3CCOC3)cc(Oc4ccc(cc4)C(=O)N5CCC5)c2)n1,4.46,Dev-set
CHEMBL1767136,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,6.7,Dev-set
CHEMBL2333624,CN1CCC(COCc2cc(cc(n2)N3CCCC3)C(F)(F)F)(CC1)c4ccccc4,5.13,Dev-set
CHEMBL2146804,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ccncc4C2=O,5.9,Dev-set
CHEMBL1626,CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3,6.4,Dev-set
CHEMBL496555,CN1CCN(CC1)c2ncnc3c2nc(c4ccccc4Cl)n3c5ccc(Cl)cc5,6.2,Dev-set
CHEMBL3221111,CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)C#N)c3c2)C(F)(F)F,6.76,Dev-set
CHEMBL507204,CN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8cc[n+]([O-])cc8)cc5,5.01,Dev-set
CHEMBL3221125,CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc5nonc45)c3c2)C(F)(F)F,6.97,Dev-set
CHEMBL1766528,CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,7.31,Dev-set
CHEMBL1086582,CN1CCN(CC1)c2nc3c(N4CCN(Cc5cc(C)on5)CC4)c(Cl)cnc3[nH]2,5.64,Dev-set
CHEMBL225311,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCNC(=O)c6ccccc6)c2)CC1,5.13,Dev-set
CHEMBL445212,CN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccc(N)nc8)cc5,5.21,Dev-set
CHEMBL1086579,CN1CCN(CC1)c2nc3c(N4CCN(Cc5cc(C)on5)CC4)c(Br)cnc3[nH]2,5.52,Dev-set
CHEMBL498411,CN1CCN(CC1)c2ncnc3c2nc(c4ccc(Cl)cc4Cl)n3c5ccc(Cl)cc5,6.46,Dev-set
CHEMBL225639,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCCO)c2)CC1,5,Dev-set
CHEMBL480844,CN1CCN(CC1=O)C(=O)c2ccc(OCc3cccc(Cl)c3)c(Cl)c2,7.4,Dev-set
CHEMBL453288,CN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5,Dev-set
CHEMBL223998,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCCc6ccccc6)c2)CC1,5.32,Dev-set
CHEMBL3221113,CN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)C(=O)C)c3c2)C(F)(F)F,4.03,Dev-set
CHEMBL225090,CN1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCCOc6ccccc6)c2)CC1,6.35,Dev-set
CHEMBL2436978,CN1CCN(Cc2ccc(cc2)c3cnc4[nH]cc(c5ccc6[nH]ccc6c5)c4c3)CC1,4.68,Dev-set
CHEMBL1795913,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cc(CCCC#N)cc(Cl)c3Cl)C4CC4,5.1,Dev-set
CHEMBL1795915,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cc(CCNC(=O)C)cc(Cl)c3Cl)C4CC4,4.5,Dev-set
CHEMBL289469,CN1C2CCCC1CC(C2)NC(=O)c3nn(C)c4ccccc34,5.43,Dev-set
CHEMBL1950490,Cn1c2CCN(Cc2c3cc(ccc13)C(=O)N4CCCCC4)C5CCOCC5,4.74,Dev-set
CHEMBL1796074,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cn(Cc4cccc(F)c4)c5cccc(F)c35)C6CC6,5.9,Dev-set
CHEMBL1796073,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cn(Cc4ccccc4)c5cccc(F)c35)C6CC6,6,Dev-set
CHEMBL1796072,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3c[nH]c4cccc(F)c34)C5CC5,4.5,Dev-set
CHEMBL1795914,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cc(CCC#N)cc(Cl)c3Cl)C4CC4,4.8,Dev-set
CHEMBL1957790,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2c3ccc(cc3Cl)c4ccccc4CCNC(=O)C,5.24,Dev-set
CHEMBL2029720,Cn1c2CCC(Cc2c3cc(ccc13)C(=O)NCCCC(=O)NC4CC4)C5CCOCC5,4.51,Dev-set
CHEMBL3323181,CN1C[C@H](c2ccc3sccc3c2)c4ccc(cc4C1)N5CCOCC5,6,Dev-set
CHEMBL2177919,CN1C=C(C=C(C)C1=O)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,4.48,Dev-set
CHEMBL1082330,CN1c2nc(c(cc2C(CC1(C)C)C(=O)NCO)c3ccc(Cl)cc3)c4ccc(Cl)cc4Cl,7.4,Dev-set
CHEMBL779,CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O,4.1,Dev-set
CHEMBL1796077,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cn(Cc4cccnc4)c5cccc(F)c35)C6CC6,4.9,Dev-set
CHEMBL1796078,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cn(Cc4ccncc4)c5cccc(F)c35)C6CC6,4.8,Dev-set
CHEMBL1795908,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cccc(Cl)c3Cl)C4CC4,4.9,Dev-set
CHEMBL563251,CN1C[C@@H]2[C@@H](CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)cn4)[C@@H]2C1,5.07,Dev-set
CHEMBL556247,CN1C[C@@H]2[C@@H](CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c4cn(C)cn4)[C@@H]2C1,5.42,Dev-set
CHEMBL1083616,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]c(C)cc5c4,7.9,Dev-set
CHEMBL1083614,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]c(cc5c4)C(F)(F)F,8.7,Dev-set
CHEMBL1085091,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5[nH]ncc5c4,7.3,Dev-set
CHEMBL1085779,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5cc[nH]c5c4,8.5,Dev-set
CHEMBL2177587,CN1C[C@@H]([C@H](C1)c2ccc(\C=C\C(=O)Nc3ccccc3N)cc2)C(=O)Nc4ccc(Cl)cc4,5,Dev-set
CHEMBL2177582,CN1C[C@@H]([C@H](C1)c2ccc(\C=C\C(=O)Nc3ccccc3N)cc2F)C(=O)Nc4ccc(Cl)cc4,5.15,Dev-set
CHEMBL1085778,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4cccc5[nH]ccc45,7.5,Dev-set
CHEMBL1085824,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccccc4,8,Dev-set
CHEMBL1796075,CN1C=CC(=CC1=O)[C@H]2CCNC[C@@H]2C(=O)N(Cc3cn(Cc4ccc(F)cc4)c5cccc(F)c35)C6CC6,6.1,Dev-set
CHEMBL1085599,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4cccc5[nH]ccc45,7.9,Dev-set
CHEMBL1083304,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]ccc5c4,7.7,Dev-set
CHEMBL1083303,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]ncc5c4,7.3,Dev-set
CHEMBL1085089,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5occc5c4,8.6,Dev-set
CHEMBL1085090,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5sccc5c4,9.3,Dev-set
CHEMBL443620,CN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccccn8)cc5,5.04,Dev-set
CHEMBL2031465,CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5,4,Dev-set
CHEMBL2069402,CN1CCN(CC1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCCC(F)(F)F)nc4,4.9,Dev-set
CHEMBL499961,CN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccc(N)nc8)cc5,5.33,Dev-set
CHEMBL3321873,CN1CCN(CC1)c2ccc3nc(Nc4ccc(C)cn4)[nH]c3c2,4.9,Dev-set
CHEMBL508098,CN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5.08,Dev-set
CHEMBL452823,CN1CCN(CC1)c2ccc3nc(c4ccc(CN5CCC(CC5)c6nnc([nH]6)c7ccccn7)cc4)c(nc3n2)c8ccccc8,5.67,Dev-set
CHEMBL3321871,CN1CCN(CC1)c2ccc3nc(Nc4ccc(Br)cn4)[nH]c3c2,5.46,Dev-set
CHEMBL2069400,CN1CCN(CC1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OC(F)(F)F)cc4,5.1,Dev-set
CHEMBL2203775,CN1CCN(CC1)c2cccc(c2)c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Cl)cnc4[nH]3,5.02,Dev-set
CHEMBL224547,CN1CCN(CC1)c2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2,5.76,Dev-set
CHEMBL392586,CN1CCN(CC1)c2cccc3ccc(OCc4noc(n4)c5ccc(Cl)cc5)cc23,5.9,Dev-set
CHEMBL2069403,CN1CCN(CC1)c2cccc3OC[C@H](Cc23)NC(=O)c4nn(nc4C)c5ccccc5,5.1,Dev-set
CHEMBL2069401,CN1CCN(CC1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,5.1,Dev-set
CHEMBL486162,CN1CCN(CC1)c2cccc(n2)c3cc(NC(=O)C)nc(n3)n4nc(C)cc4C,6.27,Dev-set
CHEMBL2069404,CN1CCN(CC1)c2cccc3OC[C@H](Cc23)NC(=O)c4nn(nc4C)c5ccc(C)cc5C,5,Dev-set
CHEMBL3289806,CN1CCN(CC1)c2ccc3nc(N)n(CC(O)c4ccc(cc4Cl)C(F)(F)F)c3n2,4.91,Dev-set
CHEMBL2036415,CN1C[C@@H]2CN(C[C@H]12)c3ccc(nc3)c4ccc5[nH]ccc5c4,5.7,Dev-set
CHEMBL1085581,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccccc4,7.7,Dev-set
CHEMBL1813314,CN1C[C@H]2CCCC[C@]2(C1)c3ccc(Cl)c(Cl)c3,5.38,Dev-set
CHEMBL1813315,CN1C[C@@H]2CCCC[C@@]2(C1)c3ccc(Cl)c(Cl)c3,5.63,Dev-set
CHEMBL19215,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45,5.65,Dev-set
CHEMBL2177588,CN1C[C@H]([C@@H](C1)c2ccc(\C=C\C(=O)Nc3ccccc3N)cc2)C(=O)Nc4ccc(Cl)cc4,5.3,Dev-set
CHEMBL1813478,CN1C[C@@H]2CCC[C@@]2(C1)c3ccc(Cl)c(Cl)c3,5.25,Dev-set
CHEMBL563283,CN1C[C@H](CC1=O)N(Cc2ccccc2F)c3ccc(C#N)c(Cl)c3,5.19,Dev-set
CHEMBL598659,CN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3cccc(OC(F)(F)F)c3)C(=O)c4cn(C)cn4,5.6,Dev-set
CHEMBL2323189,CN1C[C@H](OC1=O)c2ccc(cn2)c3ccc4N5[C@@H](COc4c3)[C@H](CO)OC5=O,4.4,Dev-set
CHEMBL2333641,CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c3ccc(Cl)cc3,4.64,Dev-set
CHEMBL599482,CN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c5cn(C)cn5,5.3,Dev-set
CHEMBL2207665,CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C(=CC1=O)C(F)(F)F,4.9,Dev-set
CHEMBL1813484,CN1C[C@H]2CCC[C@]2(C1)c3ccc(Cl)c(Cl)c3,5.27,Dev-set
CHEMBL603695,CN1C[C@H]2C[C@H](C[C@H]2C1)N(Cc3ccc(F)c(c3)C(F)(F)F)C(=O)c4cn(C)cn4,5.76,Dev-set
CHEMBL563998,CN1C[C@H]2CCN([C@H]2C1)c3ccc(cc3)c4ccc(cc4)C#N,6.5,Dev-set
CHEMBL2380459,COC1CC(N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4,5.49,Dev-set
CHEMBL3353405,COc1cc(N2CC(C2)N(C)C)c(NC(=O)C=C)cc1Nc3ncc(Cl)c(n3)c4cnn5ccccc45,5.4,Dev-set
CHEMBL3353403,COc1cc(N2CC[C@H](C2)N(C)C)c(NC(=O)C=C)cc1Nc3ncc(Cl)c(n3)c4cnn5ccccc45,5.25,Dev-set
CHEMBL2426277,COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc3ncc(Cl)c(n3)c4cnn5ccccc45,5.15,Dev-set
CHEMBL575022,COc1cc(ccn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,6,Dev-set
CHEMBL2337725,COc1cc(ccc1OCCN2CCCC2)N3Cc4ccc(Sc5ccc(F)cc5)nc4C3=O,4.6,Dev-set
CHEMBL1779009,COc1cc(F)ccc1c2cncc(c2)C3CCCN3,5.06,Dev-set
CHEMBL2177911,COc1cc(ccn1)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,5.66,Dev-set
CHEMBL2023926,COc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCN4CCOCC4)nn3,4.8,Dev-set
CHEMBL250699,COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1,4.52,Dev-set
CHEMBL3612925,COc1cc(nc(C)c1C#N)C(O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,4.8,Dev-set
CHEMBL2312142,COc1cc(Nc2cc(ccn2)c3cccc(c3)C#N)ccc1N4CCN(C)CC4,5.89,Dev-set
CHEMBL3353411,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34,4.76,Dev-set
CHEMBL3353410,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34,4.79,Dev-set
CHEMBL325109,COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2,6.22,Dev-set
CHEMBL286136,COc1cc(N)c(Cl)cc1C(=O)OCCN2CCCCC2,4.6,Dev-set
CHEMBL1829621,COc1cc(ccn1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.21,Dev-set
CHEMBL470840,COc1cc(ccc1OCCN2CCCC2)N3C=CN=C(CCCc4ccccc4)C3=O,5.14,Dev-set
CHEMBL470633,COc1cc(ccc1OCCN2CCCC2)N3C=CN=C(NCCc4ccccc4)C3=O,5.21,Dev-set
CHEMBL214957,COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,5.93,Dev-set
CHEMBL3618324,COc1cc(ccc1OCCN2CCCC2)N3C=Nn4cc(cc4C3=O)c5ccc(Cl)cc5,5.26,Dev-set
CHEMBL1926865,COc1cc(F)c2nccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4cc5OCCOc5cn4)c2c1,3.95,Dev-set
CHEMBL1809054,COc1cc(CN2CCOCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,5,Dev-set
CHEMBL2146876,COc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,5.8,Dev-set
CHEMBL2031983,COc1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc(OC)c1OC,7.4,Dev-set
CHEMBL573034,COc1cc(ccn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,6.69,Dev-set
CHEMBL3612797,COc1cc(CCN2CCN(CC(C)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N,5.55,Dev-set
CHEMBL3612798,COc1cc(CCN2CCN(CC(F)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N,5.62,Dev-set
CHEMBL3612799,COc1cc(CCN2CCN(CC(O)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N,5.05,Dev-set
CHEMBL1809053,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCOCC5,5.49,Dev-set
CHEMBL1822525,COc1cc(ccc1Nc2ncc3ccc(c4ccccc4N(C)S(=O)(=O)C)n3n2)N5CCN(C[C@H](C)O)CC5,5.04,Dev-set
CHEMBL1224699,COc1cc(ccc1NS(=O)(=O)c2ccc(cc2)C(C)C)[C@]34CNC[C@H]3C4,5.9,Dev-set
CHEMBL1924024,COc1cc(ccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F)C(=O)NCCN4CCCC4,4.6,Dev-set
CHEMBL3609636,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5cc(F)ccc5N(CC(F)(F)F)C4=O,5.57,Dev-set
CHEMBL1809061,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCNCC5,5.34,Dev-set
CHEMBL3609626,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(CC(F)(F)F)C4=O,5.45,Dev-set
CHEMBL3609637,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,5.58,Dev-set
CHEMBL1779007,COc1cc(F)ccc1c2cncc(CNC3CCCCC3)c2,5.66,Dev-set
CHEMBL1778865,COc1cc(F)ccc1c2cncc(CNCC3CC3)n2,5.72,Dev-set
CHEMBL1779011,COc1cc(F)ccc1c2cncc(NC3CCCOC3)c2,5.03,Dev-set
CHEMBL1779010,COc1cc(F)ccc1c2cncc(NCc3ccccc3)c2,5.28,Dev-set
CHEMBL3609631,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(Cc6cccnc6)C4=O,5.35,Dev-set
CHEMBL3609639,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5c(F)c(Br)ccc5N(CC(F)(F)F)C4=O,6.28,Dev-set
CHEMBL3609624,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(CCF)C4=O,5.49,Dev-set
CHEMBL3609629,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(Cc6ccccn6)C4=O,5.12,Dev-set
CHEMBL3609635,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5c(ccc6ccccc56)N(CC(F)(F)F)C4=O,6.05,Dev-set
CHEMBL3609623,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(C)C4=O,5.39,Dev-set
CHEMBL3609638,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5c(F)cc(F)cc5N(CC(F)(F)F)C4=O,5.74,Dev-set
CHEMBL2017573,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC[C@H]5CCCC[C@@H]5NC4=O,4.68,Dev-set
CHEMBL3353408,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34,4.83,Dev-set
CHEMBL1779008,COc1cc(F)ccc1c2cncc(CNC(C)C)c2,5.18,Dev-set
CHEMBL3353404,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(Cl)c(n2)c3cnn4ccccc34,5.17,Dev-set
CHEMBL1778867,COc1cc(F)ccc1c2cncc(CNC3CCCC3)n2,4.8,Dev-set
CHEMBL1779012,COc1cc(F)ccc1c2cncc(CNC(=O)c3cnccn3)c2,5.15,Dev-set
CHEMBL2426279,COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc3nccc(n3)c4c[nH]c5ccccc45,5.04,Dev-set
CHEMBL2022736,COc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCCN4CCCCC4)nn3,4.8,Dev-set
CHEMBL2022738,COc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCCN4CCOCC4)nn3,4.2,Dev-set
CHEMBL2022495,COc1cc(NC(=O)c2ccccc2F)ccc1c3oc(NCCCN4CCCCC4)nn3,5.3,Dev-set
CHEMBL3353409,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(C)c(n2)c3cn(C)c4ccccc34,4.81,Dev-set
CHEMBL1779014,COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccc3)c2,4.73,Dev-set
CHEMBL3353407,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(Cl)c(n2)c3cn(C)c4ccccc34,5.13,Dev-set
CHEMBL3353406,COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2ncc(C#N)c(n2)c3cn(C)c4ccccc34,5.37,Dev-set
CHEMBL1779016,COc1cc(F)ccc1c2cncc(CNC(=O)C3CCC3)c2,4.73,Dev-set
CHEMBL1779003,COc1cc(F)ccc1c2cncc(CNC3CCCC3)c2,5.72,Dev-set
CHEMBL1779013,COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2,4.57,Dev-set
CHEMBL1779019,COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2,4.48,Dev-set
CHEMBL250877,CN1CCCc2cc(NC(=O)c3oc(cc3)c4ccc(Cl)cc4)ccc12,5.28,Dev-set
CHEMBL2326691,CN1CCCCC(C1)c2ccc(Cl)c(Cl)c2,5,Dev-set
CHEMBL2036748,CN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,5.8,Dev-set
CHEMBL3696118,CN1CCCC1\C=C\c2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4,6.01,Dev-set
CHEMBL2146805,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cnccc4C2=O,5.6,Dev-set
CHEMBL2333614,CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4cccc(Cl)c4,5.04,Dev-set
CHEMBL550455,Cn1cccc1CNC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.62,Dev-set
CHEMBL1642491,CN1CCCC1COc2ccc(cc2)N3C=CC(=CC3=O)OCc4ccccc4,8.03,Dev-set
CHEMBL3425929,CN1CCN(C)c2nc(CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4)ccc12,4.51,Dev-set
CHEMBL270467,CN1CCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1,6.02,Dev-set
CHEMBL1087,CN1CCCCC1C(=O)Nc2c(C)cccc2C,3.81,Dev-set
CHEMBL43697,CN1CCCCC1c2c([nH]c3ccccc23)c4ccccc4,5.2,Dev-set
CHEMBL440464,CN1CCCC1c2cccnc2,3.61,Dev-set
CHEMBL3699567,CN1CCCC1CCc2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4,6.59,Dev-set
CHEMBL558532,CN1CCN(C(C1)c2ccccc2)C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3,5.33,Dev-set
CHEMBL2036784,CN1CCN(C)C(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,4.89,Dev-set
CHEMBL2333615,CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4cccc(F)c4,5.05,Dev-set
CHEMBL2333607,CN1CCC(COCc2cc(cc(n2)C3CC3(C)C)C(F)(F)F)(CC1)c4ccc(F)cc4,5.05,Dev-set
CHEMBL2333612,CN1CCC(COCc2cc(cc(n2)C3CC3)C#N)(CC1)c4ccc(F)cc4,4.77,Dev-set
CHEMBL2333643,CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c3ccc(F)cc3,5.22,Dev-set
CHEMBL2333640,CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c3ccccc3,4.6,Dev-set
CHEMBL2333627,CN1CCC(COCc2cc(cc(n2)N3CCC(C3)C#N)C(F)(F)F)(CC1)c4ccc(F)cc4,5.08,Dev-set
CHEMBL1094549,CN1CCC[C@@H](C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5.2,Dev-set
CHEMBL2333608,CN1CCC(COCc2cc(cc(n2)C3(F)CC3)C(F)(F)F)(CC1)c4ccc(F)cc4,5.37,Dev-set
CHEMBL2333609,CN1CCC(COCc2cc(cc(n2)C3(F)CC3)C(F)(F)F)(CC1)c4ccccc4,4.92,Dev-set
CHEMBL2333610,CN1CCC(COCc2cc(cc(n2)C3CCCC3)C(F)(F)F)(CC1)c4ccc(F)cc4,4.92,Dev-set
CHEMBL2333626,CN1CCC(COCc2cc(cc(n2)N3CC=CC3)C(F)(F)F)(CC1)c4ccc(F)cc4,5.06,Dev-set
CHEMBL2333613,CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4ccc(Cl)cc4,5.51,Dev-set
CHEMBL2333637,CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4ccc(F)cc4,4.89,Dev-set
CHEMBL2333644,CN1CCC(COCc2cc(cc(Cl)n2)C(F)(F)F)(CC1)c3ccccc3F,4.37,Dev-set
CHEMBL2333631,CN1CCC(COCc2cc(cc(n2)C#N)C(F)(F)F)(CC1)c3ccccc3,4.48,Dev-set
CHEMBL2333604,CN1CCC(COCc2cc(cc(n2)C3CC3)C(F)(F)F)(CC1)c4ccccc4,5.05,Dev-set
CHEMBL2333611,CN1CCC(COCc2cc(cc(n2)C3CC3)C4CC4)(CC1)c5ccc(F)cc5,4.77,Dev-set
CHEMBL2031958,COc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc(OC)c1OC,5.47,Dev-set
CHEMBL260259,COc1cc(Cl)ccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3,5.5,Dev-set
CHEMBL2158561,COc1cc(Cl)c(cc1O)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23,4.52,Dev-set
CHEMBL2031998,COc1cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc(OC)c1OC,7,Dev-set
CHEMBL43819,CN1CCCC(C1)c2c([nH]c3ccccc23)c4ccccc4,5,Dev-set
CHEMBL1087089,CN1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5,Dev-set
CHEMBL404258,COc1cc(Cl)ccc1Oc2ccccc2CN(C)C,5.1,Dev-set
CHEMBL2165055,CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,3.72,Dev-set
CHEMBL1779005,COc1cc(F)ccc1c2cccc(CNC3CCCC3)n2,5.21,Dev-set
CHEMBL240878,COc1cc(F)ccc1\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F,5.9,Dev-set
CHEMBL311158,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,4.45,Dev-set
CHEMBL1779004,COc1cc(F)ccc1c2cccc(CNC3CCCC3)c2,5.67,Dev-set
CHEMBL221905,COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3ccc(cc3F)C(=N)N4CCC(CC4)C(=O)O,5,Dev-set
CHEMBL3612796,COc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2)ccc1C#N,6,Dev-set
CHEMBL1779006,COc1cc(F)ccc1c2cc(CNC3CCCC3)ccn2,5.41,Dev-set
CHEMBL2158562,COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23,4.52,Dev-set
CHEMBL498100,CN1CCc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H]1C6=O)c5c4)c3,6.74,Dev-set
CHEMBL441618,CN1CCc2ccccc2Cc3[nH]c4ccccc4c3CC1,5.05,Dev-set
CHEMBL3,CN1CCC[C@H]1c2cccnc2,3.61,Dev-set
CHEMBL2146812,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4nccnc4C2=O,5.9,Dev-set
CHEMBL2326488,CN1CCc2cc3nc(N)sc3cc2CC1,4.48,Dev-set
CHEMBL1642490,CN1CCCCC1COc2ccc(cc2)N3C=CC(=CC3=O)OCc4ccccc4,8.24,Dev-set
CHEMBL409419,CN1CCCN(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1,6.55,Dev-set
CHEMBL459176,Cn1ccc2cc(ccc12)C3(Cc4ccccc4)CCNC3,5.15,Dev-set
CHEMBL639,CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,7,Dev-set
CHEMBL1094510,CN1CCCC(C1)c2nc3ccccc3n2CCOc4ccccc4,5.2,Dev-set
CHEMBL1094511,CN1CCCC(C1)c2nc3ccccc3n2Cc4ccccn4,5,Dev-set
CHEMBL525368,CN1CCc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@H]1C6=O)c5c4)c3,5.31,Dev-set
CHEMBL1094512,CN1CCCC(C1)c2nc3ccccc3n2Cc4nc(C)cs4,5,Dev-set
CHEMBL1095200,CN1CCC[C@H](C1)c2nc3ccccc3n2Cc4ccccn4,4.99,Dev-set
CHEMBL2146809,CN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ncccc4C2=O,6.8,Dev-set
CHEMBL1098125,CN1CCCC(C1)c2nc3ccccc3n2CC4CCCO4,6.2,Dev-set
CHEMBL1095819,CN1CCC[C@H](C1)c2nc3ccccc3n2Cc4ccc(F)cc4,6.14,Dev-set
CHEMBL1086481,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5[nH]c(cc5c4)C(F)(F)F,8.7,Dev-set
CHEMBL772,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,5.3,Dev-set
CHEMBL2165058,CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,3.75,Dev-set
CHEMBL2313780,CO[C@H]1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F)NC5CCOCC5OC,4.3,Dev-set
CHEMBL1760318,CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2,5.7,Dev-set
CHEMBL2010847,CO[C@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,5.92,Dev-set
CHEMBL1782568,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cncc(n4)C(F)(F)F,5.12,Dev-set
CHEMBL2165054,CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,3.76,Dev-set
CHEMBL1289516,CO[C@H]1CCN(CCn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5)C1,5.74,Dev-set
CHEMBL74656,CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC,7.1,Dev-set
CHEMBL2165059,CO[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,3.91,Dev-set
CHEMBL3400821,CO[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,5.14,Dev-set
CHEMBL2017110,CO[C@@]1(CCNC[C@@H]1c2noc(c2Br)c3ccccc3CCNC(=O)C)c4ccc(F)c(F)c4,4.67,Dev-set
CHEMBL1782567,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4ccnc(c4)C(F)(F)F,4.05,Dev-set
CHEMBL1671903,CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C,3.99,Dev-set
CHEMBL3586404,CO[C@@H]1CC[C@H](CC1)N2C(=O)CNc3ncc(nc23)c4ccc(nc4)C(C)(C)O,4.48,Dev-set
CHEMBL2010846,CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,5.7,Dev-set
CHEMBL1782574,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4nc(cs4)C(F)(F)F,2.41,Dev-set
CHEMBL462387,CNCc1ccc(Cl)cc1Oc2ccc(Cl)cc2,6.19,Dev-set
CHEMBL487223,CNCc1ccc(F)cc1Oc2ccc(Cl)c(Cl)c2,5.52,Dev-set
CHEMBL453880,CNCc1ccc(Cl)cc1Oc2ccc(F)c(c2)C(F)(F)F,6.06,Dev-set
CHEMBL445754,CNCc1ccc(Cl)cc1Oc2ccc(Cl)c(F)c2,5.91,Dev-set
CHEMBL449048,CNCc1ccc(Cl)cc1Oc2cccc(Cl)c2,5.68,Dev-set
CHEMBL507075,CNCc1ccc(cc1Oc2ccc(Cl)cc2)C(F)(F)F,5.29,Dev-set
CHEMBL500329,CNCc1ccc(OC)cc1Oc2ccc(Cl)c(Cl)c2,6.16,Dev-set
CHEMBL453879,CNCc1ccc(Cl)cc1Oc2ccc(F)c(Cl)c2,5.68,Dev-set
CHEMBL3400822,CO[C@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.61,Dev-set
CHEMBL2181880,CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35,4.63,Dev-set
CHEMBL1782569,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4ccnc(n4)C(F)(F)F,4.44,Dev-set
CHEMBL1782566,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cncc(c4)C(F)(F)F,5.68,Dev-set
CHEMBL1802907,CNS(=O)(=O)Nc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(C)c4,4.52,Dev-set
CHEMBL455184,CNCc1ccc(Cl)cc1Oc2ccc(F)c(C)c2,5.52,Dev-set
CHEMBL1683075,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4nccc(n4)C(F)(F)F,5.31,Dev-set
CHEMBL1782571,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4nncc(n4)C(F)(F)F,5.05,Dev-set
CHEMBL1809073,CNCC(=O)N1CCN(CC1)c2ccc(Nc3ncc(Cl)c(n3)c4cnc5ccccn45)c(OC)c2,5.02,Dev-set
CHEMBL1255663,CNCC(O)c1cc(O)c(O)cc1,4.9,Dev-set
CHEMBL3617330,CNc1nc(NCCN2CCNCC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F,5.85,Dev-set
CHEMBL563597,CNc1ncc(\C=C\2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1,4.65,Dev-set
CHEMBL3120274,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(cc3)C(F)(F)F,5.57,Dev-set
CHEMBL3120287,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(cc3)N4CCOCC4,5.74,Dev-set
CHEMBL2172192,CNc1nn2cc3CN(C)CCc3nc2c1S(=O)(=O)c4ccccc4,6.3,Dev-set
CHEMBL523374,CNc1noc2c(c(C)ccc12)c3ccc4c(nncc4c3)N5CCOC[C@@H]5C,4.89,Dev-set
CHEMBL1256686,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O,5.5,Dev-set
CHEMBL3314420,CNc1ccc(\C=C\c2c(F)cccc2Cl)cc1,4.3,Dev-set
CHEMBL2204592,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1c3cnn(C)c3,4.92,Dev-set
CHEMBL3314417,CNc1ccc(\C=C\c2c(F)cccc2F)cc1,4.31,Dev-set
CHEMBL1668584,CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c3ccccc3,4.52,Dev-set
CHEMBL2172186,CNc1nn2c3CCN(C)Cc3cnc2c1S(=O)(=O)c4ccccc4,4.27,Dev-set
CHEMBL3314430,CNc1ccc(\C=C\c2c(F)cccc2Cl)cn1,4.7,Dev-set
CHEMBL2376803,CNC1CN(C1)c2nc(N)nc3cc(cnc23)C4CCCC4,4,Dev-set
CHEMBL2392692,CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccc(Br)cc3OC(F)(F)F,5,Dev-set
CHEMBL1782570,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ncn4)C(F)(F)F,4.37,Dev-set
CHEMBL1683073,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F,5.41,Dev-set
CHEMBL2165061,CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,4.57,Dev-set
CHEMBL1782377,CO[C@@H]1COCC[C@@H]1N(C)[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,4.77,Dev-set
CHEMBL2313761,CO[C@@H]1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F)NC5CCOCC5OC,4.3,Dev-set
CHEMBL1908360,CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OCCO,1.8,Dev-set
CHEMBL1683074,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F,5.77,Dev-set
CHEMBL1782572,CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(cnn4)C(F)(F)F,4.5,Dev-set
CHEMBL3120265,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccccc3,5.07,Dev-set
CHEMBL3120280,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(OC(F)(F)F)cc3,5.55,Dev-set
CHEMBL3617334,CNc1nc(NCC(F)(F)F)c2sc(cc2n1)c3ccc(cc3)C(F)(F)F,4.48,Dev-set
CHEMBL3120293,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc4nonc4c3,5.7,Dev-set
CHEMBL1782378,CO[C@@H]1COCC[C@@H]1N(C)[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(cnn4)C(F)(F)F,4.28,Dev-set
CHEMBL2313764,CO[C@@H]1COCC[C@@H]1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL3120281,CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(OC)nc3,5.17,Dev-set
CHEMBL451137,CNCc1ccc(Br)cc1Oc2ccc(Cl)c(Cl)c2,6.01,Dev-set
CHEMBL3407784,CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5ccc(Cl)s5,4.9,Dev-set
CHEMBL377091,Cn1nnc(n1)C2(F)CC3(NC2CCC3OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5ccccc5,5,Dev-set
CHEMBL3291063,Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)Nc4n[nH]c5ccc(F)cc45)c1Cl,4.48,Dev-set
CHEMBL206983,Cn1nnnc1C2CC3(NC2CCC3OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5ccccc5,5.9,Dev-set
CHEMBL403594,CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,4.49,Dev-set
CHEMBL2064645,CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5ccc(F)c(F)c5,4.57,Dev-set
CHEMBL380684,Cn1nnc(n1)C2CC3(NC2CCC3OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5ccccc5,7,Dev-set
CHEMBL2064657,CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCc5cccc(Cl)c5)nc(nc34)C#Cc6ccc(F)c(F)c6,4.91,Dev-set
CHEMBL550652,Cn1cnnc1C2CCN(CC2)C(=O)NC3CC3c4ccccc4,4.52,Dev-set
CHEMBL3582333,CN1N=C(OC1=O)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cn[nH]c7,4.67,Dev-set
CHEMBL3582334,CN1N=C(OC1=O)[C@@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7cnn(C)c7,4.59,Dev-set
CHEMBL2347413,Cn1nc(c2cnc3[nH]cc(C(=O)N[C@@]4(C)C[C@@H](N)C4)c3n2)c5ccc(F)cc15,4.52,Dev-set
CHEMBL2347414,Cn1nc(c2cnc3[nH]cc(C(=O)N[C@@]4(C)C[C@H](N)C4)c3n2)c5ccc(F)cc15,6,Dev-set
CHEMBL2430983,Cn1nc(cc1NC(=O)[C@H](Cc2ccccc2)NCC(=O)O)c3ccncc3,4.52,Dev-set
CHEMBL1833983,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)C#C)c4cc(ccc14)C(F)(F)F,7.3,Dev-set
CHEMBL1834638,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)C#N)c4cc(ccc14)C(F)(F)F,4.62,Dev-set
CHEMBL3407783,CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5cccs5,4.94,Dev-set
CHEMBL434381,CN1CCN=C1c2ccc(cc2)C(=O)N3CCN(CC3CC(=O)N4CCCC(C4)C(=O)O)S(=O)(=O)c5cc6ccc(Cl)cc6s5,5,Dev-set
CHEMBL2170231,CN1CCN(CCOc2cc(C)n(n2)c3ccc(Cl)c(Cl)c3)CC1,5.13,Dev-set
CHEMBL491923,Cn1cncc1C(=O)N(CC2=CC(=O)Nc3c(F)c(F)ccc23)c4cccc(Cl)c4,5.1,Dev-set
CHEMBL303345,CN1CCN=C1c2ccc(cc2)C(=O)N3CCN(CC3CC(=O)N4CCC(CC4)C(=O)O)S(=O)(=O)c5cc6ccc(Cl)cc6s5,5,Dev-set
CHEMBL3425927,CN1CCOc2ccc(CNC34CCC(C[C@]5(O)CN6C(=O)C=Cc7ncc(F)c5c67)(CC3)OC4)nc12,4.22,Dev-set
CHEMBL65219,CN1CCN=C1c2ccc(cc2)C(=O)N3CCN(CC3CC(=O)N4CCOCC4)S(=O)(=O)c5cc6ccc(Cl)cc6s5,6.2,Dev-set
CHEMBL2036783,CN1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,4.7,Dev-set
CHEMBL2204255,Cn1ccnc1[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.82,Dev-set
CHEMBL3290768,Cn1ncc(C(=O)N2CCC(CC2)NC3=CC(=O)Nc4cc(F)c(F)cc34)c1Cl,4,Dev-set
CHEMBL3290767,Cn1ncc(C(=O)N2CCC(CC2)NC3=CC(=O)Nc4ccc(F)cc34)c1Cl,4,Dev-set
CHEMBL3290766,Cn1ncc(C(=O)N2CCC(CC2)NC3=CC(=O)Nc4ccccc34)c1Cl,4,Dev-set
CHEMBL1083750,Cn1nccc1c2cc(NC(=O)c3ccc(F)cc3F)ccc2OCCN4CCOCC4,5.39,Dev-set
CHEMBL1086317,Cn1nccc1c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2OCCN4CCOCC4,6.05,Dev-set
CHEMBL1822850,Cn1nccc1c2ccc(OCCCN3CCCCC3)cc2,6.7,Dev-set
CHEMBL2346973,Cn1nccc1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F,4.75,Dev-set
CHEMBL1910314,Cn1ncnc1Cn2cc(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c6c(F)cccc26,5.4,Dev-set
CHEMBL1200332,CNCCCC1c(cccc2)c2C=Cc(c13)cccc3,4.5,Dev-set
CHEMBL1271380,CNCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,6.2,Dev-set
CHEMBL3353412,CNCCN(C)c1cc(OC)c(Nc2nccc(n2)c3cn(C)c4ccccc34)cc1NC(=O)C=C,4.48,Dev-set
CHEMBL1784521,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7cccc(F)c7)c(Cl)cc1F,4.72,Dev-set
CHEMBL2181493,CNS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(OC)nc3,4.96,Dev-set
CHEMBL3124986,CNS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F,4.48,Dev-set
CHEMBL2207284,CNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.7,Dev-set
CHEMBL1784476,CNS(=O)(=O)c1cccc(c1)C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7ccccc7,4.2,Dev-set
CHEMBL488260,CNCc1ccc(cc1Oc2ccc(Cl)c(Cl)c2)C(F)(F)F,5.92,Dev-set
CHEMBL452091,CNCc1ccc(Cl)cc1Oc2ccc(Cl)c(C)c2,5.75,Dev-set
CHEMBL475121,CNCc1ccc(Cl)cc1Oc2ccc(C)c(C)c2,5.76,Dev-set
CHEMBL510435,CNCc1ccc(cc1Oc2ccc(Cl)c(Cl)c2)C#N,5.88,Dev-set
CHEMBL447864,CNCc1ccc(Cl)cc1Oc2ccc(C)cc2,5.79,Dev-set
CHEMBL2336329,CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,4.76,Dev-set
CHEMBL488261,CNCc1ccc(Cl)cc1Oc2ccc(Cl)c(Cl)c2,5.91,Dev-set
CHEMBL451330,CNCc1ccc(Cl)cc1Oc2ccc(C)c(Cl)c2,5.97,Dev-set
CHEMBL256818,CNCc1ccccc1Oc2ccc(Cl)cc2OC,5.4,Dev-set
CHEMBL1834642,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)C(=O)N)c4cc(ccc14)C(F)(F)F,4.49,Dev-set
CHEMBL1834641,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)C(=O)O)c4cc(ccc14)C(F)(F)F,4.6,Dev-set
CHEMBL1834635,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4ccc5OCOc5c4)c6cc(ccc16)C(F)(F)F,6.08,Dev-set
CHEMBL1834789,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4cccnc4)c5cc(ccc15)C(F)(F)F,4.62,Dev-set
CHEMBL1834793,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4cncs4)c5cc(ccc15)C(F)(F)F,4.36,Dev-set
CHEMBL1834794,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4nccs4)c5cc(ccc15)C(F)(F)F,4.57,Dev-set
CHEMBL1834643,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CO)CC3)c4cc(ccc14)C(F)(F)F,4.49,Dev-set
CHEMBL1834645,Cn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](COCC=C)CC3)c4cc(ccc14)C(F)(F)F,5.3,Dev-set
CHEMBL407815,CNCc1ccccc1Oc2ccc(Cl)cc2F,5.2,Dev-set
CHEMBL1093044,CNCCc1sc2ccccc2c1[C@@H](C)c3ccccn3,5.3,Dev-set
CHEMBL273208,CNCc1cnc(C)cc1Oc2ccccc2Oc3ccccc3,4.95,Dev-set
CHEMBL488912,CNCc1ccccc1Oc2ccc(Cl)c(Cl)c2,5.41,Dev-set
CHEMBL1201156,CNCCC=C1c(cccc2)c2CCc(c13)cccc3,5.1,Dev-set
CHEMBL2204587,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F,6,Dev-set
CHEMBL1237135,CNCCCC12c3c(cccc3)C(CC2)c4c1cccc4,4.8,Dev-set
CHEMBL487763,CNCCC(c1ccccc1)c2c[nH]c3ccccc23,6,Dev-set
CHEMBL3355541,CN1CCC(CNc2ccn3ncc(c4cccc(OC(F)(F)F)c4)c3n2)CC1,5.72,Dev-set
CHEMBL497048,CN1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@H]1C6=O)c5c4)c3,5.36,Dev-set
CHEMBL2333636,CN1CCC(COCc2cc(cc(C=C(C)C)n2)C(F)(F)F)(CC1)c3ccc(F)cc3,4.74,Dev-set
CHEMBL2326473,Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1,4.48,Dev-set
CHEMBL496065,CN1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5CC[C@@H](N6CC[C@@H]1C6=O)c5c4)c3,5.59,Dev-set
CHEMBL2347999,CN1CCC(CC1)c2nn(c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)c5ccccc25,5,Dev-set
CHEMBL1642470,CN1CCC(C1)Oc2ccc(cc2)N3C=CC(=CC3=O)OCc4ccccc4,8,Dev-set
CHEMBL1950171,CN1CC2CN(CC2C1)c3ccc4Oc5ccccc5C(=O)c4c3,6,Dev-set
CHEMBL362721,CN1Cc2ccccc2[C@H](N=C1CCc3ccccc3)c4ccccc4,7.05,Dev-set
CHEMBL223999,CN1CCC(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)CC1,5.68,Dev-set
CHEMBL2321995,CN1CC=CCC(C1)c2ccc(Cl)c(Cl)c2,5.12,Dev-set
CHEMBL2326689,CN1CC=CCC(C1)c2oc3ccccc3c2,4.82,Dev-set
CHEMBL193544,CN1CCC(CC1)Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,5.3,Dev-set
CHEMBL3608755,Cn1ccc(COc2cnc3C=CC(=O)N(CCN4CCC(CC4)NCc5ccc6OCC(=O)Nc6n5)c3c2)n1,4,Dev-set
CHEMBL3358114,CN1CCC(CCCc2cc(Cl)c(c(Cl)c2)S(=O)(=O)N(C(F)F)c3c(C)nn(C)c3C)CC1,6.22,Dev-set
CHEMBL450660,CN1CCC(CC1)Nc2nccc(n2)c3c[nH]nc3c4ccc(Cl)cc4,6,Dev-set
CHEMBL1940308,CN1CCC(CC1)NC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2,4,Dev-set
CHEMBL3582323,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7noc(CN)n7,5.43,Dev-set
CHEMBL1830042,CN1CC(C1)c2c[nH]c3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5,4.92,Dev-set
CHEMBL3422246,Cn1cc(cn1)[C@H]2C[C@H]3[C@@H](CF)SC(=N[C@]3(CO2)c4ccc(F)cc4F)N,4.86,Dev-set
CHEMBL3323084,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cncc(c7)C(=O)O,4.92,Dev-set
CHEMBL33884,Cn1cc(C(=O)OCC2CCN(CCNS(=O)(=O)C)CC2)c3ccccc13,4.45,Dev-set
CHEMBL2420700,Cn1cc(c2ccncc2)c(n1)c3ccc(F)cc3,4,Dev-set
CHEMBL102714,Cn1cc(C2=C(C(=O)NC2=O)c3ccc(Cl)cc3Cl)c4ccccc14,5.6,Dev-set
CHEMBL1214731,Cn1cc(Br)c(n1)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2,4.72,Dev-set
CHEMBL558664,CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3,6.11,Dev-set
CHEMBL3323086,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7ccc(cn7)C(=O)O,4.02,Dev-set
CHEMBL272679,CN1CCC(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)CC1,5.38,Dev-set
CHEMBL3321972,CN1CCC(CC1)c2ccc3nc(Nc4ccc(cn4)C(F)(F)F)[nH]c3c2,5.37,Dev-set
CHEMBL3323082,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cc(ccn7)C(=O)O,4.71,Dev-set
CHEMBL3582330,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cn6)c7oc(N)nn7,4.45,Dev-set
CHEMBL3323080,Cn1cc(cn1)[C@]2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cccc(n7)C(=O)O,5.06,Dev-set
CHEMBL2204931,Cn1cc(cn1)[C@@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6,5.7,Dev-set
CHEMBL1082315,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4cccc5[nH]ccc45,7.2,Dev-set
CHEMBL1082786,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5[nH]c(cc5c4)C(F)(F)F,8.7,Dev-set
CHEMBL1086524,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5[nH]ccc5c4,8.4,Dev-set
CHEMBL1086523,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5[nH]ncc5c4,7.5,Dev-set
CHEMBL1086506,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5cc[nH]c5c4,8,Dev-set
CHEMBL1084021,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5occc5c4,8.3,Dev-set
CHEMBL1083301,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5occc5c4,8.1,Dev-set
CHEMBL1083302,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5sccc5c4,8.7,Dev-set
CHEMBL1083617,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccccc4,7.6,Dev-set
CHEMBL1086525,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5[nH]c(cc5c4)C(F)(F)F,8.7,Dev-set
CHEMBL1086480,CN1C[C@@H]2C[C@H]1CN2c3ccc(cn3)c4ccc5[nH]ccc5c4,8,Dev-set
CHEMBL1083615,CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5cc[nH]c5c4,7.9,Dev-set
CHEMBL1085805,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5occc5c4,8.9,Dev-set
CHEMBL1085806,CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5sccc5c4,9.3,Dev-set
CHEMBL1084022,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5sccc5c4,8.9,Dev-set
CHEMBL1086505,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4cccc5[nH]ccc45,7.3,Dev-set
CHEMBL1082466,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5[nH]ccc5c4,7.9,Dev-set
CHEMBL2321996,CN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2,5,Dev-set
CHEMBL2326684,CN1CC=CCC(C1)c2ccc(Cl)c(C)c2,4.59,Dev-set
CHEMBL1837037,CN1Cc2cc(Cl)ccc2n3c(C1)nnc3C4CCN(CC4)c5ccccn5,4.75,Dev-set
CHEMBL270853,CN1Cc2cc3CCN(CCCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2C1=O,4.5,Dev-set
CHEMBL3262622,Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc5C=CNC(=O)c35)cccc2n1,4.52,Dev-set
CHEMBL2179674,Cn1cc2c(OCC3CCN(CCc4ccc(cc4)C(=O)O)CC3)nc5ccccc5c2c1,5,Dev-set
CHEMBL70,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35,3,Dev-set
CHEMBL563341,CN1CC[C@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3,6.11,Dev-set
CHEMBL3261921,CN1Cc2cc(ccc2C1=O)c3ccc(C[C@H](NC(=O)[C@@H]4CCCCN4)C#N)cc3,4.48,Dev-set
CHEMBL3650841,Cn1cc2cc(ccc2n1)c3ccc4OCC5(CC5)C6(COC(=N6)N)c4c3,5,Dev-set
CHEMBL1083587,CN1C[C@@H]2C[C@H]1CN2c3cnc(cn3)c4ccc5[nH]ncc5c4,7.2,Dev-set
CHEMBL1671905,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c5ccc6OCOc6c5)C1=O,4,Dev-set
CHEMBL3261928,CN1Cc2ccc(cc2C1=O)c3ccc(C[C@H](NC(=O)C4(N)CCOCC4)C#N)cc3,4.48,Dev-set
CHEMBL3092629,CN1Cc2cccc(Oc3ncccc3NC(=O)Nc4ccc(OC(F)(F)F)cc4)c2C1C(C)(C)C,5.14,Dev-set
CHEMBL2179672,Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc5ccccc5c2c1,8,Dev-set
CHEMBL3261923,CN1Cc2cc(ccc2C1=O)c3ccc(C[C@H](NC(=O)[C@@H]4C[C@@H](O)CCN4)C#N)cc3,4.48,Dev-set
CHEMBL487188,CNCc1cc(OC)c(OC)cc1Oc2ccc(Cl)c(Cl)c2,5,Dev-set
CHEMBL488434,CNCc1cc(F)ccc1Oc2ccc(Cl)cc2,5.13,Dev-set
CHEMBL488021,CNCc1cc(F)ccc1Oc2ccc(C)c(C)c2,4.7,Dev-set
CHEMBL258060,CNCc1cc(NS(=O)(=O)C)ccc1Oc2ccc(Cl)cc2C,5.1,Dev-set
CHEMBL2420702,CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3,4.42,Dev-set
CHEMBL401877,CNCc1cc(ccc1Oc2ccc(Cl)cc2OC)C(=O)N,5.1,Dev-set
CHEMBL442923,CNCc1cc(F)ccc1Oc2ccc(F)c(Cl)c2,5.08,Dev-set
CHEMBL257481,CNCc1cc(ccc1Oc2ccc(Cl)cc2OC)C(=O)NC,5.1,Dev-set
CHEMBL472388,CNCc1cc(ccc1Oc2ccc(C)cc2)C(F)(F)F,4.98,Dev-set
CHEMBL451076,CNCc1cc(ccc1Oc2ccc(Cl)c(Cl)c2)C#N,5.34,Dev-set
CHEMBL455426,CNCc1cc(ccc1Oc2ccc(Cl)c(Cl)c2)C(=O)N,5.26,Dev-set
CHEMBL507884,CNCc1cc(ccc1Oc2ccc(Cl)c(Cl)c2)C(F)(F)F,5.88,Dev-set
CHEMBL448461,CNCc1cc(F)ccc1Oc2ccc(Cl)c(F)c2,5.33,Dev-set
CHEMBL454657,CNCc1cc(F)c(OC)cc1Oc2ccc(Cl)c(Cl)c2,5.67,Dev-set
CHEMBL438889,CNCc1cc(ccc1Oc2ccc(Cl)cc2Cl)N3CCCS3(=O)=O,5.8,Dev-set
CHEMBL488060,CNCc1cc(F)ccc1Oc2ccc(Cl)c(Cl)c2,5.25,Dev-set
CHEMBL402345,CNCc1cc(ccc1Oc2ccc(Cl)cc2OC)C(=O)N(C)C,5.1,Dev-set
CHEMBL2376804,CNC1CN(C1)c2nc(N)nc3cc(cnc23)C4CC4,4,Dev-set
CHEMBL2376790,CNC1CN(C1)c2nc(N)nc3cc(ccc23)C4CCCC4,6.1,Dev-set
CHEMBL425518,CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2,6.7,Dev-set
CHEMBL2376805,CNC1CN(C1)c2nc(N)nc3cc(cnc23)C(C)C,4.89,Dev-set
CHEMBL2203842,CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1c4cnn(C)c4,4.72,Dev-set
CHEMBL2204588,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C3CC3,5.22,Dev-set
CHEMBL2376802,CNC1CN(C1)c2nc(N)nc3cc(cnc23)C#N,4,Dev-set
CHEMBL2204586,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl,6,Dev-set
CHEMBL462225,CNCc1cc(Cl)ccc1Oc2ccc(C)c(C)c2,5.28,Dev-set
CHEMBL505091,CNCc1cc(Cl)ccc1Oc2ccc(Cl)c(Cl)c2,5.51,Dev-set
CHEMBL462226,CNCc1cc(Cl)ccc1Oc2ccc(Cl)cc2,5.32,Dev-set
CHEMBL455675,CNCc1cc(F)c(Cl)cc1Oc2ccc(Cl)c(Cl)c2,5.49,Dev-set
CHEMBL2376794,CNC1CN(C1)c2nc(N)nc3cc(ccc23)C4CC4,5.4,Dev-set
CHEMBL3618330,CNC1CCN(C1)c2ccc(cn2)N3C=Nn4cc(cc4C3=O)c5ccc(Cl)cc5,5.52,Dev-set
CHEMBL33720,CNCC(O)c1ccc(O)cc1,4.65,Dev-set
CHEMBL1643511,CNC1CCN(c2ccc(Cl)c(Cl)c2)c3ccccc13,5.11,Dev-set
CHEMBL1258392,Cn1cc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)cn1,7.48,Dev-set
CHEMBL2326472,Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1,4.48,Dev-set
CHEMBL2347416,CN1CC(Cn2nc(c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c5cc(OC(F)F)ccc25)C1,6.53,Dev-set
CHEMBL562869,Cn1cc(nn1)C2CCN(CC2)C(=O)NC3CC3c4ccccc4,4.52,Dev-set
CHEMBL2204942,Cn1cc(cn1)[C@H]2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6,6.5,Dev-set
CHEMBL2204939,Cn1cc(cn1)C2(N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccc(F)cc6)c7cnn(C)c7,5.6,Dev-set
CHEMBL3354721,Cn1cc(cn1)c2cc(F)c3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F,4.8,Dev-set
CHEMBL3286737,Cn1cc(cn1)c2ccc(N)c(NC(=O)c3ccc(nc3)N4CCC5(CC4)CNC(=O)O5)c2,5,Dev-set
CHEMBL2420703,Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4,4.59,Dev-set
CHEMBL3422238,Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N,5.31,Dev-set
CHEMBL1214946,Cn1cc(Cl)c(n1)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2,4.52,Dev-set
CHEMBL2420704,Cn1cc(c2ccnc(c2)C3COCCN3)c(n1)c4ccc(F)cc4,4.59,Dev-set
CHEMBL1802602,Cn1cc(cn1)c2cnc3C=Cc4ccc(NS(=O)(=O)C)cc4C(=O)c3c2,5,Dev-set
CHEMBL1802906,Cn1cc(cn1)c2cnc3C=Cc4ccc(NS(=O)(=O)N)cc4C(=O)c3c2,5.37,Dev-set
CHEMBL1802912,Cn1cc(cn1)c2cnc3C=Cc4ccc(NS(=O)(=O)N5CC(F)C5)cc4C(=O)c3c2,4.52,Dev-set
CHEMBL1802911,Cn1cc(cn1)c2cnc3C=Cc4ccc(NS(=O)(=O)N5CCC5)cc4C(=O)c3c2,4.52,Dev-set
CHEMBL1835142,Cn1cc(cn1)c2ccc3c(c2)[nH]c4c(cnc(N[C@H](C5CC5)C(F)(F)F)c34)C(=O)N,5.47,Dev-set
CHEMBL403090,CNCc1cc(ccc1Oc2ccc(Cl)cc2C)N3CCCS3(=O)=O,5.8,Dev-set
CHEMBL258063,CNCc1cc(ccc1Oc2ccc(Cl)cc2Cl)C#N,5.7,Dev-set
CHEMBL258271,CNCc1cc(ccc1Oc2ccc(Cl)cc2Cl)C(=O)N,5.1,Dev-set
CHEMBL404754,CNCc1cc(ccc1Oc2ccc(Cl)cc2Cl)C(=O)NC,5.8,Dev-set
CHEMBL641,CNCC[C@@H](Oc1ccccc1C)c2ccccc2,5.68,Dev-set
CHEMBL1175,CNCC[C@H](Oc1cccc2ccccc12)c3cccs3,5,Dev-set
CHEMBL488435,CNCc1cc(Br)ccc1Oc2ccc(Cl)c(Cl)c2,5.79,Dev-set
CHEMBL455425,CNCc1cc(C)c(C)cc1Oc2ccc(Cl)c(Cl)c2,5.83,Dev-set
CHEMBL1835035,Cn1cc(cn1)c2ccc3c(c2)[nH]c4c(ccc(NC5CCCCC5)c34)C(=O)N,6.21,Dev-set
CHEMBL3288854,CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C\3/C(=O)Nc4ccc(F)cc34)c2C)CC1,4.73,Dev-set
CHEMBL1835141,Cn1cc(cn1)c2ccc3c(c2)[nH]c4c(cnc(NC(C5CC5)C6CC6)c34)C(=O)N,5.77,Dev-set
CHEMBL470156,Cn1cc(cn1)c2ccc(N)c(NC(=O)c3ccc(nc3)N4CCC5(CCNC5)CC4)c2,4.72,Dev-set
CHEMBL455424,CNCc1cc(ccc1Oc2ccc(Cl)c(Cl)c2)S(=O)(=O)NC,5.32,Dev-set
CHEMBL401819,CNCc1cc(ccc1Oc2ccc(Cl)cc2C)C(=O)N,5.4,Dev-set
CHEMBL272493,CNCc1cc(ccc1Oc2ccc(Cl)cc2C)C(=O)N(C)C,5.4,Dev-set
CHEMBL404317,CNCc1cc(ccc1Oc2ccc(Cl)cc2C)C(=O)NC,5.1,Dev-set
CHEMBL3609752,COc1cc(ccc1c2cn(nn2)[C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)n5cnc(C)c5,5.7,Dev-set
CHEMBL246259,COc1cc(ccc1CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)C(=O)NCCN5CCCC5,5.18,Dev-set
CHEMBL3218856,COc1cc(ccc1c2nc3c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)c(Cl)cnc3[nH]2)N6CCC(CC6)N7CCOCC7,5,Dev-set
CHEMBL3612805,COc1cc(ccc1C#N)C(O)CN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2,5.66,Dev-set
CHEMBL2322875,COc1cc(ccc1Cl)N2CCN(CC2)C(=O)Cn3nc(c(Cl)c3C)C(F)(F)F,4.8,Dev-set
CHEMBL2031996,COc1cc(cc(OC)c1OC)C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2,6.12,Dev-set
CHEMBL2208427,COc1cc(ccc1N)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,6.6,Dev-set
CHEMBL3218855,COc1cc(ccc1c2nc3c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)c(Cl)cnc3[nH]2)N6CCN(C)CC6,5,Dev-set
CHEMBL1642190,COc1cc(\C=C\c2nc(NCc3ccccc3)c4c5CCCc5sc4n2)ccc1n6cnc(C)c6,5.95,Dev-set
CHEMBL1642173,COc1cc(\C=C\c2nc3ccccc3[nH]2)ccc1n4cnc(C)c4,6.17,Dev-set
CHEMBL1642183,COc1cc(\C=C\C2=Nc3sc4CCCc4c3C(=O)N2)ccc1n5cnc(C)c5,5.33,Dev-set
CHEMBL1642181,COc1cc(\C=C\C2=Nc3scc(C)c3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL3612802,COc1cc(CC(C)N2CCN(CCc3ccc4C(=O)OCc4c3C)CC2)ccc1C#N,5.89,Dev-set
CHEMBL3218857,COc1cc(ccc1c2nc3c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)c(Cl)cnc3[nH]2)N6CCC(CC6)N7CCN(C)CC7,5,Dev-set
CHEMBL1642184,COc1cc(\C=C\c2nc(N)c3ccccc3n2)ccc1n4cnc(C)c4,6.85,Dev-set
CHEMBL1642187,COc1cc(\C=C\c2nc(N)nc(Nc3ccccc3)n2)ccc1n4cnc(C)c4,6.52,Dev-set
CHEMBL2031981,COc1cc(cc(OC)c1OC)C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2,7,Dev-set
CHEMBL193,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C,3.56,Dev-set
CHEMBL93655,COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3,4.45,Dev-set
CHEMBL205741,COC(=O)C1=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc5N(C)C1=O,5.8,Dev-set
CHEMBL1671902,COC(=O)C1=C(C)NC(=C(C1c2cccc3NONc23)C(=O)OC(C)C)C,4.3,Dev-set
CHEMBL412663,COC(=O)C1=CCC2CCC1N2C,3.77,Dev-set
CHEMBL1836166,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3cccc(c3)C(F)(F)F)CC1,5.55,Dev-set
CHEMBL1822865,COC(=O)c1c(C)noc1c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,5.22,Dev-set
CHEMBL451136,COC(=O)C1=CC[C@@H]2CC[C@H]1N2C,3.77,Dev-set
CHEMBL3612803,COc1cc(ccc1C#N)C(C)CN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2,5.96,Dev-set
CHEMBL3612811,COc1cc(ccc1C#N)C(O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,5.29,Dev-set
CHEMBL2333632,COc1cc(cc(COCC2(CCN(C)CC2)c3ccc(F)cc3)n1)C(F)(F)F,5,Dev-set
CHEMBL273648,COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(COC3=O)[C@@H](O)c4cc5OCOc5cc24,6.3,Dev-set
CHEMBL3219120,COC[C@H](C)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4cnc(C)cn4,4.74,Dev-set
CHEMBL1726,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C,4.64,Dev-set
CHEMBL22,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,3.62,Dev-set
CHEMBL3612804,COc1cc(ccc1C#N)C(C)(C)CN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2,5.92,Dev-set
CHEMBL3609633,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](C)c5ccccc5N(CC(F)(F)F)C4=O,5.18,Dev-set
CHEMBL2017577,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(CC(C)(C)C)C4=O)C(C)(C)C,5.68,Dev-set
CHEMBL1818831,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc(c4)n5cccn5)nn3,5,Dev-set
CHEMBL1818822,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc(F)c4)nn3,5.57,Dev-set
CHEMBL1818834,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc(cc4)c5noc(n5)c6ccncc6)nn3,5,Dev-set
CHEMBL1818837,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc(cc4)c5oc6ccccc6n5)nn3,5,Dev-set
CHEMBL1818821,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccccc4F)nn3,5.6,Dev-set
CHEMBL1818835,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4csc5ccccc45)nn3,5.67,Dev-set
CHEMBL2017415,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(Cc4ccccc4)[C@H](C)c5ccccc5)nn3,6.37,Dev-set
CHEMBL2017565,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(CC(F)(F)F)c4ccc5OC(F)(F)Oc5c4)nn3,5.72,Dev-set
CHEMBL2017416,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N([C@H](C)c4ccccc4)[C@H](C)c5ccccc5)nn3,6.08,Dev-set
CHEMBL2017413,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(Cc4ccc(F)cc4)C5C6CC7CC(CC5C7)C6)nn3,6.6,Dev-set
CHEMBL1818825,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc(OC(F)(F)F)c4)nn3,6.14,Dev-set
CHEMBL1818830,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc5cccnc45)nn3,5.27,Dev-set
CHEMBL2017567,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(CC(F)(F)F)c4cccc5ccccc45)nn3,6.1,Dev-set
CHEMBL1818828,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nn3,6.41,Dev-set
CHEMBL1818829,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc(cc4)C(C)(C)C)nn3,6.41,Dev-set
CHEMBL1809056,COc1cc(CC(=O)N2CCOCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,5.06,Dev-set
CHEMBL257670,COc1cc(CC(=O)Nc2cc(nc(n2)c3oc(C)cc3)n4nc(C)cc4C)cc(OC)c1,5.52,Dev-set
CHEMBL3286436,COc1cc(C#N)c2C=CC(=O)N(CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N)c2c1,5.6,Dev-set
CHEMBL3422953,COc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.54,Dev-set
CHEMBL1642189,COc1cc(\C=C\c2nc(N)c3c(oc4ccccc34)n2)ccc1n5cnc(C)c5,6.29,Dev-set
CHEMBL1642191,COc1cc(\C=C\c2nc(N)c3c4CCCCCc4sc3n2)ccc1n5cnc(C)c5,6.41,Dev-set
CHEMBL3415599,COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(=O)N)c1,4.52,Dev-set
CHEMBL2441410,COc1cc(CC(=O)N2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1n5cnnn5,5.09,Dev-set
CHEMBL1818832,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc(c4)c5noc(C)n5)nn3,5,Dev-set
CHEMBL1818823,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc(F)cc4)nn3,5.66,Dev-set
CHEMBL1818833,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc(cc4)c5noc(C)n5)nn3,5.09,Dev-set
CHEMBL1818824,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cccc(c4)C(F)(F)F)nn3,5.9,Dev-set
CHEMBL3422967,COc1cc(C)c2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.28,Dev-set
CHEMBL3415593,COc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)c1,5.77,Dev-set
CHEMBL1818836,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4ccc5ccsc5c4)nn3,5,Dev-set
CHEMBL3589153,COc1cc(ccc1N2C[C@H](O)[C@@H](O)C2)N3Cc4cn(nc4C3=O)c5ccc(Cl)cc5,4.52,Dev-set
CHEMBL1836249,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3ccc(OC)cc3)CC1,6.89,Dev-set
CHEMBL513338,COC(=O)C(CCCN1CCN(CC1)c2ccccc2OC)(C(C)C)c3ccc(Br)cc3,5.86,Dev-set
CHEMBL370805,COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3,5.24,Dev-set
CHEMBL1836252,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3ccc(cc3)C(F)(F)F)CC1,6.54,Dev-set
CHEMBL1836247,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3ccccc3OC)CC1,6.8,Dev-set
CHEMBL1836251,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3cccc(c3)C(F)(F)F)CC1,6.05,Dev-set
CHEMBL1836253,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CC3=Cc4ccccc4OC3(C)C)CC1,4.86,Dev-set
CHEMBL1836250,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3ccccc3C(F)(F)F)CC1,6.34,Dev-set
CHEMBL3290357,CO[C@H]1CN(CCN2C(=O)C=Cc3ncc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,4,Dev-set
CHEMBL3290352,CO[C@H]1CN(CCN2C(=O)C=Cc3ncc(OC)cc23)CC[C@H]1NCc4cnc(C)c(c4)C#N,3.82,Dev-set
CHEMBL2165060,CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@@H]1NCc4cc5OCCOc5cn4,4.03,Dev-set
CHEMBL2165056,CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4cc5OCCOc5cn4,4.12,Dev-set
CHEMBL2165057,CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,4.06,Dev-set
CHEMBL2313765,CO[C@H]1COCC[C@H]1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL1241737,CO\N=C(/C)\c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.6,Dev-set
CHEMBL566880,CO\N=C(\c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)/c5ccc(F)c(F)c5,6.6,Dev-set
CHEMBL1836248,COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc3cccc(OC)c3)CC1,6.44,Dev-set
CHEMBL3359761,COC(C)(C)C#Cc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,5,Dev-set
CHEMBL1795916,COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,4.8,Dev-set
CHEMBL579219,COC(=O)c1oc(CSc2ncnc3sc(C)c(C)c23)cc1,4.96,Dev-set
CHEMBL3354692,COC(C)(C)C#Cc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,5.8,Dev-set
CHEMBL3359751,COC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cccnc5F,5.5,Dev-set
CHEMBL291057,COC(C)(C)CCCC(C)C\C=C\C(=C\C(=O)OC(C)C)\C,4.5,Dev-set
CHEMBL1957792,COC(=O)NCCc1ccccc1c2ccc([C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c(Cl)c2,5,Dev-set
CHEMBL3354698,COC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5,4.8,Dev-set
CHEMBL3605004,COC(=O)[C@H]1C[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,6.3,Dev-set
CHEMBL2440410,COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Br)cc3,5.33,Dev-set
CHEMBL2440407,COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(OC4CCCC4)cc3,5.02,Dev-set
CHEMBL3115194,COC(=O)C(CCC(=O)N(C)CCCc1nc2ccccc2[nH]1)(C(C)C)c3ccc(Br)cc3,4.9,Dev-set
CHEMBL3115195,COC(=O)C(CCC(=O)N1CCN(CC1)c2ccccc2OC)(C(C)C)c3ccc(Br)cc3,4.77,Dev-set
CHEMBL468397,COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(C(C)C)c3ccc(Br)cc3,6.75,Dev-set
CHEMBL3115345,COC(=O)C(CCCN1CCC(=CC1)c2ccccc2OC)(C(C)C)c3ccc(Br)cc3,5.9,Dev-set
CHEMBL3115346,COC(=O)C(CCCN1CCC(CC1)c2ccccc2OC)(C(C)C)c3ccc(Br)cc3,6.11,Dev-set
CHEMBL3581791,COC(=O)c1ccc2[nH]c(NCCCNC(=O)c3cc(Cl)cc(Cl)c3)nc2c1,4.3,Dev-set
CHEMBL3422768,COC(=O)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.06,Dev-set
CHEMBL1824034,COC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.83,Dev-set
CHEMBL1784472,COC(=O)c1cccc(c1)C(=O)N2CCC(CCN3C4CCC3CC(C4)n5c(C)nc6ccccc56)(CC2)c7ccccc7,6.1,Dev-set
CHEMBL497575,COC(=O)C1CCN(CCCOc2ccc(cc2)n3c(nc4cc(F)ccc34)c5ccccn5)CC1,7.3,Dev-set
CHEMBL2204583,COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C,4.52,Dev-set
CHEMBL1645164,COC(=O)c1coc(CN2CCN(CC2)C(=O)CC(c3ccc(F)cc3)c4ccc(Br)cc4)n1,5.65,Dev-set
CHEMBL1645167,COC(=O)c1coc(CN2CCN(CC2)C(=O)CC(c3ccc(F)cc3)c4ccc(cc4)C(F)(F)F)n1,5.42,Dev-set
CHEMBL1836164,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3ccc(OC)cc3)CC1,6.32,Dev-set
CHEMBL3605006,COC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,5.8,Dev-set
CHEMBL1836163,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3cccc(OC)c3)CC1,6.51,Dev-set
CHEMBL1836167,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3ccc(cc3)C(F)(F)F)CC1,5.63,Dev-set
CHEMBL1836162,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3ccccc3OC)CC1,5.72,Dev-set
CHEMBL32363,COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,5.14,Dev-set
CHEMBL507727,COC(=O)c1[nH]c2cc(F)ccc2c1[C@@H]3CNCC[C@H]3F,5.1,Dev-set
CHEMBL1836165,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc3ccccc3C(F)(F)F)CC1,5.3,Dev-set
CHEMBL453066,COC(=O)c1cc2c(cn1)[nH]c3ccccc23,4.5,Dev-set
CHEMBL1671899,CO\N=C\1/CN(CC12CNC2)c3nc4N(CC(C(=O)O)C(=O)c4cc3F)C5CC5,3.66,Dev-set
CHEMBL245642,CO\N=C\COc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1F,5.49,Dev-set
CHEMBL1111,COC([C@H](Oc1nc(C)cc(C)n1)C(=O)O)(c2ccccc2)c3ccccc3,2.1,Dev-set
CHEMBL537669,COC(=O)[C@@H]([C@@H](O)CC1)[C@@H](C2)[C@@H]1CN(CC3)[C@@H]2c(c3c45)[nH]c4cccc5,4.95,Dev-set
CHEMBL3605002,COC(=O)[C@@H]1C[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,6.22,Dev-set
CHEMBL1257131,COC(=O)[C@H]([C@@H](O)CC1)[C@@H](C2)[C@H]1CN(CC3)[C@@H]2c(c3c45)[nH]c4cccc5,4.6,Dev-set
CHEMBL9843,COC(=O)[C@H](NC(=O)c1cc(nc2ccccc12)c3ccccc3)c4ccccc4,6.1,Dev-set
CHEMBL1232472,COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C,3.38,Dev-set
CHEMBL1822866,COC(=O)c1cc(on1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,4.77,Dev-set
CHEMBL218127,COC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(cc3)C(=N)N(C)C)c(c2)C(=O)Nc4ccc(Cl)cn4)cc1,6.2,Dev-set
CHEMBL1829614,COC(=O)c1ccc(cc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.89,Dev-set
CHEMBL1546834,COC(=O)c1c2CCCCc2sc1NS(=O)(=O)c3ccc4ccccc4c3,5.1,Dev-set
CHEMBL52999,COC(=O)c1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25,7.44,Dev-set
CHEMBL1836168,COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(CC3=Cc4ccccc4OC3(C)C)CC1,5.89,Dev-set
CHEMBL221921,COC(=O)c1ccc(Sc2ccc(NC(=O)c3ccc(cc3)C(=N)N(C)C)c(c2)C(=O)Nc4ccc(Cl)cn4)cc1,7.1,Dev-set
CHEMBL494265,COC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,6.18,Dev-set
CHEMBL32,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O,4.52,Dev-set
CHEMBL390003,COc1c(N2CC[C@H](C2)[C@H](C)NCCC#N)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.8,Dev-set
CHEMBL395556,COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.97,Dev-set
CHEMBL1086273,COc1c(F)cccc1CC(N2CCNCC2)c3ccccc3,4.68,Dev-set
CHEMBL230598,COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,4.07,Dev-set
CHEMBL230811,COc1c(ccc2C(=O)C(=CN(C3CC3)c12)C(=O)O)N4CC[C@H](C4)[C@@H](N)CC#N,3.8,Dev-set
CHEMBL31,COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.9,Dev-set
CHEMBL387837,COc1c(N2CC[C@H](C2)[C@@H](N)CC#N)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,3.82,Dev-set
CHEMBL551613,O=C(N1Cc2ccccc2C1)c3ccc(cc3)C4=CC5(CCNCC5)Oc6ccccc46,5.46,Dev-set
CHEMBL271768,O=C(N1CCC2(CCN(Cc3ccccc3Oc4ccccc4)CC2)CC1)c5ccncc5,7.68,Dev-set
CHEMBL271801,O=C(N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1)c5ccncc5,6.44,Dev-set
CHEMBL1271520,O=C(N[C@@H]1CN2CCC1CC2)c3cccc4oc(nc34)N5CCOCC5,5.49,Dev-set
CHEMBL572537,O=C(N1CCC2(CCN(Cc3cccc4CCOc34)CC2)CC1)c5ccncc5,5.11,Dev-set
CHEMBL231315,COc1c(N2CC[C@@H](CN)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,4.6,Dev-set
CHEMBL566974,O=C(N1CCC2(CCN(Cc3ccccc3Oc4ccccc4)CC2)CC1)c5ccncn5,6.64,Dev-set
CHEMBL410885,O=C(N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1)c5ccncn5,5.85,Dev-set
CHEMBL230704,COc1c(ccc2C(=O)C(=CN(C3CC3)c12)C(=O)O)N4CC[C@H](C4)[C@H](C)N,4.21,Dev-set
CHEMBL1642180,COc1cc(\C=C\C2=Nc3cc(ccc3C(=O)N2)C(F)(F)F)ccc1n4cnc(C)c4,6.06,Dev-set
CHEMBL1642186,COc1cc(\C=C\C2=Nc3ccccc3C(=O)N2C)ccc1n4cnc(C)c4,6.51,Dev-set
CHEMBL1642177,COc1cc(\C=C\C2=Nc3cc(Cl)ccc3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL1642178,COc1cc(\C=C\C2=Nc3cc(Br)ccc3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL1642174,COc1cc(\C=C\C2=Nc3ccccc3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL77971,COc1c(OC)cc(cc1OC)-c2c(C(=O)OC)n(-c(cc3)ccc3N)c(=O)c(c24)cc(cc4)OCc5ccccn5,5.25,Dev-set
CHEMBL1642185,COc1cc(\C=C\C2=Nc3ccccc3C(=O)N2c4ccccc4)ccc1n5cnc(C)c5,6,Dev-set
CHEMBL1642176,COc1cc(\C=C\C2=Nc3ccc(F)cc3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL3609755,COc1c(F)c(ccc1c2cn(nn2)[C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)n5cnc(C)c5,5.1,Dev-set
CHEMBL3608387,COc1c(F)c(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,5.5,Dev-set
CHEMBL387838,COc1c(ccc2C(=O)C(=CN(C3CC3)c12)C(=O)O)N4CC[C@@H](CN)C4,4.19,Dev-set
CHEMBL230703,COc1c(ccc2C(=O)C(=CN(C3CC3)c12)C(=O)O)N4CC[C@@H](CNCCC#N)C4,4,Dev-set
CHEMBL1951032,COc1c(Nc2ccc(nc2C)S(=O)(=O)C)ncnc1OC3CCN(CC3)C(=O)OC(C)C,5,Dev-set
CHEMBL1642179,COc1cc(\C=C\C2=Nc3cc(ccc3C(=O)N2)S(=O)(=O)C)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL390854,COc1c(ccc2C(=O)C(=CN(C3CC3)c12)C(=O)O)N4CC[C@H](C4)[C@H](C)NCCC#N,4,Dev-set
CHEMBL2441422,COc1c(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)ccc5C(=O)OCc15,4.4,Dev-set
CHEMBL578346,O=C(N(C1CCC1)C2CCNCC2)c3ccc4ccccc4c3,5,Dev-set
CHEMBL1258006,O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)c4oc5ccccc5c4,4.27,Dev-set
CHEMBL549584,O=C(N(CC1CCC1)[C@H]2CCNC2)c3ccccc3Oc4ccccc4,6.12,Dev-set
CHEMBL561878,O=C(N(C1CCC1)[C@H]2CCNC2)c3ccccc3Oc4ccccc4,5.53,Dev-set
CHEMBL562822,O=C(N[C@@H]1C[C@H]1c2ccccc2)N3CCC(CC3)c4onc(n4)c5ccccn5,4.52,Dev-set
CHEMBL2158297,O=C(Cc1ccncc1)N2CCC(CC2)c3ccc(NC(=O)c4nc(c[nH]4)C#N)c(c3)C5=CCCCC5,5.49,Dev-set
CHEMBL85606,O=C(N[C@@H]1CC[C@@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c4ccnc5ccccc45,5.7,Dev-set
CHEMBL3261919,O=C(N[C@@H](Cc1ccc(cc1)c2ccc(cc2)C#N)C#N)[C@@H]3CCCCN3,5.85,Dev-set
CHEMBL484754,O=C(NC1CC1)C2=CN(c3cccc(c3)c4ccncc4)c5ncccc5C2=O,4.73,Dev-set
CHEMBL2031871,O=C(NC1CC1)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,4.96,Dev-set
CHEMBL2071097,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5CCOCc5s4,4,Dev-set
CHEMBL2070951,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cnccc5s4,4,Dev-set
CHEMBL3127691,O=C(N1CCCN(CC1)C2CCC2)N3CCC4(CCN(CC4)S(=O)(=O)c5ccccc5)C3,4.48,Dev-set
CHEMBL562569,O=C(N(CC1CCC1)[C@H]2CCNC2)c3ccccc3C4CCCC4,5.66,Dev-set
CHEMBL521509,O=C(NC1CC1)C2=CN(c3cccc(c3)C#Cc4cccnc4)c5ncccc5C2=O,4.78,Dev-set
CHEMBL519355,O=C(NC1CC1)C2=CN(c3cccc(c3)c4cccnc4)c5ncccc5C2=O,4.47,Dev-set
CHEMBL252201,O=C(CCc1ccccc1)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23,6.3,Dev-set
CHEMBL2031875,O=C(N1CCCC1)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,5.06,Dev-set
CHEMBL3127689,O=C(N1CCCN(CC1)C2CCC2)N3CCC4(CCCN(C4)S(=O)(=O)c5ccccc5)C3,4.48,Dev-set
CHEMBL1822860,O=C(N1CCCCC1)c2ccccc2c3ccc(OCCCN4CCCCC4)cc3,6.1,Dev-set
CHEMBL564922,O=C(N1CCCC1)c2ccc(cc2)C3=CC4(CCNCC4)Oc5ccccc35,4.98,Dev-set
CHEMBL3127681,O=C(N1CCCN(CC1)C2CCC2)N3CCC4(CCCN(C4)C5CCOCC5)C3,4.48,Dev-set
CHEMBL384427,O=C(N1Cc2ccccc2C1)N3CCC[C@H]3CN4CCCC4,4.55,Dev-set
CHEMBL3127690,O=C(N1CCCN(CC1)C2CCC2)N3CCC4(CCN(CC4)C(=O)c5ccccc5)C3,4.48,Dev-set
CHEMBL1171756,O=C(N1CCCN(CC1)C2CCC2)c3ccc(Oc4cccc(c4)C#N)nc3,5.27,Dev-set
CHEMBL3356246,O=C(CNCC1CCCCC1)N2CCc3ccccc3C2C4CCCCC4,4.59,Dev-set
CHEMBL564935,O=C(N([C@H]1CCNC1)c2ccccc2)c3ccccc3Oc4ccccc4,5.55,Dev-set
CHEMBL2046894,O=C(Cc1ccccc1)NCCN(c2ccccc2)c3ccccc3,5.1,Dev-set
CHEMBL2158296,O=C(Cc1cccnc1)N2CCC(CC2)c3ccc(NC(=O)c4nc(c[nH]4)C#N)c(c3)C5=CCCCC5,5,Dev-set
CHEMBL1272072,O=C(N[C@@H]1CN2CCC1CC2)c3cccc4oc(nc34)C5CC5,6.15,Dev-set
CHEMBL550261,O=C(N1CCCCC1)c2ccc(cc2)C3=CC4(CCNCC4)Oc5ccccc35,5.52,Dev-set
CHEMBL2158299,O=C(CN1CCOCC1)N2CCC(CC2)c3ccc(NC(=O)c4nc(c[nH]4)C#N)c(c3)C5=CCCCC5,5,Dev-set
CHEMBL1829610,O=C(CNC(=O)c1ccccc1)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4ccc5OCOc5c4,5.55,Dev-set
CHEMBL1642182,COc1cc(\C=C\C2=Nc3sc(C)c(C)c3C(=O)N2)ccc1n4cnc(C)c4,5,Dev-set
CHEMBL2017562,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N4CCC(CC4)c5oc6ccccc6n5)nn3,4.99,Dev-set
CHEMBL189881,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c3ccc(F)cc3,5.96,Dev-set
CHEMBL2031997,COc1c(cc(cc1C(C)(C)C)C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)C(C)(C)C,6.19,Dev-set
CHEMBL2017414,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(Cc4ccccc4)Cc5ccccc5)nn3,6.06,Dev-set
CHEMBL1818827,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cc(Br)cc(Br)c4)nn3,7,Dev-set
CHEMBL2017412,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)NC4C5CC6CC(CC4C6)C5)nn3,5.39,Dev-set
CHEMBL2017563,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(Cc4ccccc4)CC(F)(F)F)nn3,5.54,Dev-set
CHEMBL2180028,COc1c(C)cc(cc1C)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL2180029,COc1c(C)cc(cc1C)[C@@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL2031980,COc1c(cc(cc1C(C)(C)C)C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)C(C)(C)C,7,Dev-set
CHEMBL2180031,COc1c(C)cc(cc1C)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cncc(c4)C#CC,4.76,Dev-set
CHEMBL2031974,COc1c(cc(cc1C(C)(C)C)C(=O)N2CCN(C[C@@H]2C)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,5.31,Dev-set
CHEMBL2177917,COc1c(C)cc(nc1C)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,5.42,Dev-set
CHEMBL2180030,COc1c(C)cc(cc1C)[C@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL2031973,COc1c(cc(cc1C(C)(C)C)C(=O)N2CCN([C@@H](C)C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,6.05,Dev-set
CHEMBL1818826,COc1cc(ccc1n2cnc(C)c2)c3cn(Cc4cc(cc(c4)C(C)(C)C)C(C)(C)C)nn3,6.49,Dev-set
CHEMBL1534525,c1cc(F)cc(c12)CC[C@]([C@H]2C(C)C)(OC(=O)COC)CCN(C)CCCc(n3)[nH]c(c34)cccc4,5.87,Dev-set
CHEMBL1275,CSC[C@H](C1)CN(CCC)[C@H](C2)[C@H]1c3cccc4[nH]cc2c34,5.7,Dev-set
CHEMBL809,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13,5.08,Dev-set
CHEMBL1712,C1C(=O)Nc(c12)cc(Cl)c(c2)CCN3CCN(CC3)c4nsc(c45)cccc5,6.92,Dev-set
CHEMBL2017566,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(CC(F)(F)F)c4ccc5ccccc5c4)nn3,6.2,Dev-set
CHEMBL3589152,COc1cc(ccc1N2CC[C@@H](O)C2)N3Cc4cn(nc4C3=O)c5ccc(Cl)cc5,4.1,Dev-set
CHEMBL1708,O1COc(c12)ccc(c2)OC[C@H]3[C@@H](CCNC3)c4ccc(F)cc4,5.05,Dev-set
CHEMBL2017564,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)N(CC(F)(F)F)c4ccc5CCCc5c4)nn3,5.83,Dev-set
CHEMBL180672,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N,6.71,Dev-set
CHEMBL1409,c1cc(C(F)(F)F)ccc1C(=N\OCCN)\CCCCOC,4.8,Dev-set
CHEMBL2017411,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4ccc5OC(F)(F)Oc5c4)nn3,5,Dev-set
CHEMBL537847,c1cc(Cl)ccc1-c(o2)ccc2/C=N/N(CC3=O)C(=O)N3CCCCN4CCN(C)CC4,6.25,Dev-set
CHEMBL2017410,COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cccc5ccccc45)nn3,5,Dev-set
CHEMBL1201193,CCCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C,4.68,Dev-set
CHEMBL83,CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3,5.8,Dev-set
CHEMBL552659,c1ccccc1\C=C\CN(CC2)CCN2C(c3ccc(F)cc3)c4ccc(F)cc4,6.35,Dev-set
CHEMBL3221484,COC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4cnc(C)cn4,4.1,Dev-set
CHEMBL1289054,COC[C@H]1CCCN1CCn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5,6.1,Dev-set
CHEMBL295038,COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)C4CCC5=O)OC(=O)C)[C@]1(C)c23,4.75,Dev-set
CHEMBL382331,COC1(CCN(C1=O)[C@@]2(CC[C@H](CC2)N3CCC4(CCOC4)CC3)c5ccccc5)c6cc(cc(c6)C(F)(F)F)C(F)(F)F,6,Dev-set
CHEMBL605785,COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2,4.02,Dev-set
CHEMBL562,COC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O,4.15,Dev-set
CHEMBL426482,COc1c(C(=O)C)c(O)c(OCc2ccc(Br)cc2)c3occc13,5,Dev-set
CHEMBL1373568,COc1c(c(C)c(cc1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],4.5,Dev-set
CHEMBL3356240,COc1c(OC(C)(C)C)cc(CN2CC(=O)N(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2=O)cc1OC(C)(C)C,4,Dev-set
CHEMBL1950433,COc1cc(\C=C\2/CCCN3C2=NOC3(C)c4ccc(F)cc4)ccc1n5cnc(C)c5,6.13,Dev-set
CHEMBL1224151,COc1cc(\C=C\2/CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1n4cnc(C)c4,5.92,Dev-set
CHEMBL382154,COc1c(O)c(C(=O)C)c(OCc2ccc(Cl)cc2)c3ccoc13,5.3,Dev-set
CHEMBL1950434,COc1cc(\C=C\2/CCCN3C2=NO[C@]3(CO)c4ccc(F)cc4)ccc1n5cnc(C)c5,5.48,Dev-set
CHEMBL2031965,COc1c(cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc1C(C)(C)C)C(C)(C)C,7,Dev-set
CHEMBL140,COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O,5.5,Dev-set
CHEMBL1950535,COc1cc(\C=C\2/CCCN3[C@H](CON=C23)c4cc(F)c(F)c(F)c4)ccc1n5cnc(C)c5,6,Dev-set
CHEMBL3219121,COC[C@H](C)Oc1cc(Oc2ccc(nc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4cnc(C)cn4,4.4,Dev-set
CHEMBL2031988,COc1c(cc(cc1C(C)(C)C)C(=O)NC[C@H]2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,5.3,Dev-set
CHEMBL2031968,COc1c(cc(cc1C(C)(C)C)C(=O)N2CCN(CC2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,5.05,Dev-set
CHEMBL2177918,COc1c(C)cc(cc1C#N)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,5.68,Dev-set
CHEMBL2031989,COc1c(cc(cc1C(C)(C)C)C(=O)NC[C@@H]2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,5.7,Dev-set
CHEMBL2031967,COc1c(cc(CN2CCN(CC2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)cc1C(C)(C)C)C(C)(C)C,6.89,Dev-set
CHEMBL2031977,COc1c(cc(cc1C(C)(C)C)C(=O)NCC2CCN(C2)C(=O)CCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C(C)(C)C,5.72,Dev-set
CHEMBL2031966,COc1c(cc(cc1C(C)(C)C)C(=O)N2CCN(CCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)C(C)(C)C,6.18,Dev-set
CHEMBL2032000,COc1c(cc(CN2CCC(CNCCCCCC(c3ccc(F)cc3)c4ccc(F)cc4)C2)cc1C(C)(C)C)C(C)(C)C,6.96,Dev-set
CHEMBL3217922,COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,5.16,Dev-set
CHEMBL3221482,COC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4,4.3,Dev-set
CHEMBL3219124,COC[C@H](C)Oc1cc(Oc2cnc(cn2)C(=O)N3CCC3)cc(c1)C(=O)Nc4cnc(C)cn4,4,Dev-set
CHEMBL3217923,COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nc(C)ns3,5.12,Dev-set
CHEMBL237119,CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3ccc(F)cc3,5.34,Dev-set
CHEMBL3415588,COC[C@H](N)CNc1cnc(C(=O)N)c(Nc2cc(C)cc(C)n2)c1,5.8,Dev-set
CHEMBL3221483,COC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(C)cn4,4,Dev-set
CHEMBL3219123,COC[C@H](C)Oc1cc(Oc2ncc(cc2Cl)C(=O)N3CCC3)cc(c1)C(=O)Nc4cnc(C)cn4,4.7,Dev-set
CHEMBL247688,COC(C)(C)CCOc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1,5.37,Dev-set
CHEMBL2409408,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(CC4)C(=O)[C@@H](C)O,4.52,Dev-set
CHEMBL2409398,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCCN(C)CC4,5.22,Dev-set
CHEMBL3394201,COc1ccc(CC(=O)N2CCC3(CC2)CN(C3)[C@@H]4CCc5cc(ccc45)c6cc(C)ncn6)c(c1)C(=O)N,4.33,Dev-set
CHEMBL1683036,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,4.52,Dev-set
CHEMBL2409403,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCOCC4,4.52,Dev-set
CHEMBL2409397,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(CC4)C(C)C,4.77,Dev-set
CHEMBL2409402,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCCN(CCO)CC4,4.85,Dev-set
CHEMBL2409407,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(CCO)CC4,4.52,Dev-set
CHEMBL559045,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5cccnc5)C(C)(C)C2,5.02,Dev-set
CHEMBL551608,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5oc(C)nn5)C(C)(C)C2,5,Dev-set
CHEMBL551132,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5ocnn5)C(C)(C)C2,5,Dev-set
CHEMBL561594,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(N4CCCCC4)c5ccccc5)C(C)(C)C2,5.17,Dev-set
CHEMBL561392,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(N4CCCCC4=O)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL551933,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(N4CCCNC4=O)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL561332,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(N4CCCOC4=O)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL196983,COc1ccc(cc1)[C@@H](O)C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23,6.1,Dev-set
CHEMBL2409406,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(CC4)S(=O)(=O)C,4.52,Dev-set
CHEMBL1668261,COc1ccc(c(OC)n1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC[C@H](CC5)C(=O)O,5,Dev-set
CHEMBL3329684,COc1ccc(C(=O)NC(=O)Nc2ccc3\C(=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)\C(=O)Nc3c2)c(F)c1,5.01,Dev-set
CHEMBL2409405,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCS(=O)(=O)CC4,4.8,Dev-set
CHEMBL3586441,COc1ccc(c(c1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)c4nc(C)cc(C)n4)n5nccn5,5.09,Dev-set
CHEMBL1084215,COc1ccc(c2ccccc12)S(=O)(=O)N3C[C@H](C(=O)N4CCCNCC4)c5ccccc35,5.9,Dev-set
CHEMBL2158776,COc1ccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)cc1,5,Dev-set
CHEMBL495346,COc1ccc(C(=O)NC2(CCN(CC2)c3cc(N)ccn3)c4ccccc4)c(OC)c1,7.1,Dev-set
CHEMBL430090,COc1ccc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)noc14,4.52,Dev-set
CHEMBL3422972,COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2nc1C(=O)O,7.88,Dev-set
CHEMBL3422964,COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2nc1OC,8.84,Dev-set
CHEMBL3623278,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCOCC4,4.77,Dev-set
CHEMBL1940274,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(c4)C(C)C)cc3)c2cc1OC,3.86,Dev-set
CHEMBL2409409,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1C4CCN(CC4)C(C)C,4.96,Dev-set
CHEMBL2409410,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1C4CCN(CCO)CC4,4.85,Dev-set
CHEMBL2409399,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4C[C@@H](C)N[C@@H](C)C4,4.7,Dev-set
CHEMBL2409400,COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCC(CC4)N(C)C,4.68,Dev-set
CHEMBL560795,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(CC3)(c4ccccc4)c5nnc(C)s5)C(C)(C)C2,5,Dev-set
CHEMBL561193,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(CC3)(N(C)C(=O)C)c4ccccc4)C(C)(C)C2,5,Dev-set
CHEMBL556915,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(CC3)(NC(=O)C)c4ccccc4)C(C)(C)C2,5,Dev-set
CHEMBL562000,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N(C)C)c4ccccc4)C(C)(C)C2,5,Dev-set
CHEMBL561999,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL552762,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCCC4)c5ccccc5)C(C)(C)C2,5.05,Dev-set
CHEMBL551206,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5ccc(Cl)nc5)C(C)(C)C2,5.68,Dev-set
CHEMBL171377,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5ccc(OC)nc5)C(C)(C)C2,6.28,Dev-set
CHEMBL2041171,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)C7=CC(=O)NN7,4.77,Dev-set
CHEMBL2041010,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(s6)C(=O)O,4.92,Dev-set
CHEMBL1097,CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1,4.43,Dev-set
CHEMBL416956,OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F,5.26,Dev-set
CHEMBL2043324,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6F)C(=O)O,4.27,Dev-set
CHEMBL3422971,COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2nc1C#N,8.71,Dev-set
CHEMBL2041173,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc7[nH]ncc7c6,5.33,Dev-set
CHEMBL2043171,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6Cl)C(=O)O,4.22,Dev-set
CHEMBL148342,COc1ccc(CC(=O)NCc2ccccc2c3ccccc3C(=O)NCc4ccc(F)cc4F)cc1,4.4,Dev-set
CHEMBL1829612,COc1ccc(cc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.52,Dev-set
CHEMBL23,COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,4.76,Dev-set
CHEMBL563052,COc1ccc(cc1)[C@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2,5.33,Dev-set
CHEMBL3634013,COc1ccc(cc1)[C@H](C)NC(=O)COc2cc(c3c(nn(C)c3n2)c4ccccc4)C(F)(F)F,4.52,Dev-set
CHEMBL538380,COc1ccc(cc1)[C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2)C(F)(F)F,5.13,Dev-set
CHEMBL540466,COc1ccc(cc1)[C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2)C(F)F,5,Dev-set
CHEMBL1760222,COc1ccc(cc1)[C@H]2CN(Cc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,6.22,Dev-set
CHEMBL1760248,COc1ccc(cc1)[C@H]2CN(CCC3(O)CCOCC3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,5.08,Dev-set
CHEMBL1671910,COc1ccc(CC(=O)Nc2cc3[C@H](NC4CC4)[C@@H](O)C(C)(C)Oc3cc2[N+](=O)[O-])cc1,4.4,Dev-set
CHEMBL504479,COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1,5.46,Dev-set
CHEMBL1671897,COc1ccc(CC(=O)NCc2ccccc2c3ccccc3C(=O)NCCc4cccnc4)cc1,5,Dev-set
CHEMBL2426677,COc1ccc(CC(=O)N2CCC3(CC2)CN(C3)[C@@H]4CCc5cc(ccc45)c6ncccn6)cc1,5.54,Dev-set
CHEMBL523475,COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1,5.44,Dev-set
CHEMBL549851,COc1ccc(cc1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(c4ccccc4)c5ccccc5)C(C)(C)C2,6.28,Dev-set
CHEMBL1829632,COc1ccc(cc1)[C@@]2(O)CC[C@@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.05,Dev-set
CHEMBL486278,COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3NC(=O)Nc23)cc1,7.93,Dev-set
CHEMBL3609622,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5NC4=O,4.75,Dev-set
CHEMBL2017569,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4C5CCC(C5)NC4=O,5.27,Dev-set
CHEMBL1809071,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)[C@@H](C)O,4.82,Dev-set
CHEMBL1809074,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)[C@H](C)N,5.03,Dev-set
CHEMBL3608322,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4(C)CCc5ccccc5N(CC(F)(F)F)C4=O,5.22,Dev-set
CHEMBL2017575,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC(CCNC4=O)C5CCCCC5,5.43,Dev-set
CHEMBL2017572,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC(C)(C)CCNC4=O,4.68,Dev-set
CHEMBL2017584,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4CCCCN(CC(F)(F)F)C4=O,4.66,Dev-set
CHEMBL1809063,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC(=O)N(C)C)CC5,4.92,Dev-set
CHEMBL1809075,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)[C@@H](C)N,4.85,Dev-set
CHEMBL1809065,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)S(=O)(=O)C,4.48,Dev-set
CHEMBL1809062,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCO)CC5,5.43,Dev-set
CHEMBL1809070,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)[C@H](C)O,5.09,Dev-set
CHEMBL1809044,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,4.48,Dev-set
CHEMBL1809060,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6COCC(C5)N6,5,Dev-set
CHEMBL1809048,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCCN(CC5)C(=O)C,4.96,Dev-set
CHEMBL2017571,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC(CNC4=O)C(F)(F)F,4.52,Dev-set
CHEMBL3609642,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC[C@@H]5CCCC[C@H]5N(Cc6ccccc6)C4=O,5.05,Dev-set
CHEMBL3609627,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(CC6CC6)C4=O,5.8,Dev-set
CHEMBL2017580,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(Cc5ccccc5)C4=O)C(F)(F)F,5.26,Dev-set
CHEMBL2017583,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CN(CC(F)(F)F)C4=O)C(F)(F)F,4.88,Dev-set
CHEMBL3609632,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(CC6(C)COC6)C4=O,4.74,Dev-set
CHEMBL3609630,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(Cc6ccncc6)C4=O,5.21,Dev-set
CHEMBL3609628,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(Cc6ccccc6)C4=O,6,Dev-set
CHEMBL3609625,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ccccc5N(CC(F)F)C4=O,5.05,Dev-set
CHEMBL2017576,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(CC56CC7CC(CC(C7)C5)C6)C4=O)C(C)(C)C,6.06,Dev-set
CHEMBL2017581,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(Cc5ccccc5)C4=O)[Si](C)(C)C,4.39,Dev-set
CHEMBL2017574,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC(CCNC4=O)[Si](C)(C)C,5.2,Dev-set
CHEMBL2017570,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CC(CCNC4=O)C(F)(F)F,4.52,Dev-set
CHEMBL2017579,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4CC[C@@H](CN(Cc5ccccc5)C4=O)c6ccccc6,6.7,Dev-set
CHEMBL3609749,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,4.89,Dev-set
CHEMBL2017582,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(CC(F)(F)F)C4=O)C(F)(F)F,4.5,Dev-set
CHEMBL2017585,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(CC(F)(F)F)C4=O)c5ccccc5,5.65,Dev-set
CHEMBL1642258,COc1cc(ccc1Nc2nc(Nc3cc4CCN(CC(=O)N(C)C)CCc4cc3OC)ncc2Cl)N5CCOCC5,5.41,Dev-set
CHEMBL1809055,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(=O)N5CCOCC5,5.57,Dev-set
CHEMBL413931,COc1ccc(Br)cc1CCc2c(Cl)cccc2C(=O)N=C(N)N,5.5,Dev-set
CHEMBL2312146,COc1cc(Nc2cc(ccn2)c3cccc(c3)C#N)ccc1N4CCOCC4,5.11,Dev-set
CHEMBL1809046,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5,5.04,Dev-set
CHEMBL1809059,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CN(CCO)CC(C5)O6,5.82,Dev-set
CHEMBL2415096,COc1cc(ccc1n2cnc(C)c2)c3nc4[C@H](CCCn4n3)c5ccc(F)cc5C,6.1,Dev-set
CHEMBL3609759,COc1cc(ccc1n2cnc(C)n2)c3cn(nn3)[C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O,4.8,Dev-set
CHEMBL1458833,COc1ccc(\C=C\2/SC(=N)N(C2=O)c3nccs3)cc1OC,4.07,Dev-set
CHEMBL217442,COc1cc2OC(=CC(=O)c2cc1F)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,7.8,Dev-set
CHEMBL270084,COc1ccc(c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c4c(N)noc14,4.52,Dev-set
CHEMBL3194024,COc1ccc(\C=C/2\SC(=NC2=O)N\N=C\3/CC4CCC3(C)C4(C)C)cc1,6.7,Dev-set
CHEMBL1625,COc1ccc(C(=O)c2ccccc2)c(O)c1,4.45,Dev-set
CHEMBL1421168,COc1ccc(\C=C\C(=O)NC(=S)N(CC=C)CC=C)cc1,5.5,Dev-set
CHEMBL429023,COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,4.6,Dev-set
CHEMBL205912,COc1ccc(Br)cc1CCc2c(Cl)cccc2C3=NCCN3,6.1,Dev-set
CHEMBL1809057,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(CO)CO,4.48,Dev-set
CHEMBL1809067,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N,4.48,Dev-set
CHEMBL1809068,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N(C)C,4.8,Dev-set
CHEMBL2415095,COc1cc(ccc1n2cnc(C)c2)c3nc4[C@@H](CCCn4n3)c5ccc(F)cc5C,5.1,Dev-set
CHEMBL1809058,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CNCC(C5)O6,5.28,Dev-set
CHEMBL1809064,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCS(=O)(=O)C)CC5,5.03,Dev-set
CHEMBL1809047,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCNC(=O)C5,4.48,Dev-set
CHEMBL1809072,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)CN,4.8,Dev-set
CHEMBL1809069,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)CO,4.85,Dev-set
CHEMBL2017568,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCCCNC4=O,4.36,Dev-set
CHEMBL3609641,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5cccnc5N(CC(F)(F)F)C4=O,5.06,Dev-set
CHEMBL1809045,COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCN(CC5)C(=O)C,4.92,Dev-set
CHEMBL2016588,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCCC(NC4=O)C(C)(C)C,4.35,Dev-set
CHEMBL2415098,COc1cc(ccc1n2cnc(C)c2)c3nc4[C@@H](OCCn4n3)c5ccccc5C(F)(F)F,5,Dev-set
CHEMBL3609634,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CSc5ccccc5N(CC(F)(F)F)C4=O,5.32,Dev-set
CHEMBL3609640,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)C4CCc5ncccc5N(CC(F)(F)F)C4=O,4.3,Dev-set
CHEMBL2415097,COc1cc(ccc1n2cnc(C)c2)c3nc4[C@@H](CCCn4n3)c5ccccc5C(F)(F)F,5,Dev-set
CHEMBL218321,COC(=O)N(NC(=O)c1c(OC2CCN(CC2)C3CCOCC3)c(nc4ccccc14)c5ccccc5)c6ccccc6,5.1,Dev-set
CHEMBL385738,COC(=O)N(NC(=O)c1c(OCCN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,7.1,Dev-set
CHEMBL1910111,COC(=O)CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O,4.1,Dev-set
CHEMBL375639,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3(C)CCOCC3)c(nc4c(F)cccc14)c5ccccc5)c6ccccc6,5,Dev-set
CHEMBL3120454,COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cc6[nH]c(nc6s5)[C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C,4.4,Dev-set
CHEMBL3393730,COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(s4)c5cc6[nH]c(nc6s5)[C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C,4.6,Dev-set
CHEMBL219162,COC(=O)N(NC(=O)c1c(OC)c(nc2ccccc12)c3ccccc3)c4ccccc4,5.1,Dev-set
CHEMBL426714,COC(=O)N(NC(=O)c1c(OC2CCN(CC2)C(C)(C)C)c(nc3ccccc13)c4ccccc4)c5ccccc5,5.5,Dev-set
CHEMBL3605119,COC(=O)CCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.4,Dev-set
CHEMBL1382216,COC(=O)c1sccc1NS(=O)(=O)c2ccc(F)cc2F,5.5,Dev-set
CHEMBL220803,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc3c(F)cccc13)c4ccccc4)c5ccccc5,5,Dev-set
CHEMBL220757,COC(=O)CCc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc3ccc(Cl)cn3,6.1,Dev-set
CHEMBL221444,COC(=O)N(NC(=O)c1c(CC2CCN(CC2)C3CCOCC3)c(nc4ccccc14)c5ccccc5)c6ccccc6,5.1,Dev-set
CHEMBL402450,COC(=O)CCCN1CCC(CN2CCC(CC2)Oc3ccc(CO)c(Cl)c3)CC1,1.69,Dev-set
CHEMBL415944,COC(=O)Cc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25,6.88,Dev-set
CHEMBL3604804,COC(=O)N(Cc1ccc2OCC(=O)Nc2n1)C34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4,5.21,Dev-set
CHEMBL3125176,COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc(cc2)c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c5ccccc5)cc3)c6ccccc6,5,Dev-set
CHEMBL2325940,COc1cc(Oc2ccccc2)ccc1c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)c35,4.82,Dev-set
CHEMBL1809049,COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,5,Dev-set
CHEMBL374307,COC(=O)N(NC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)c(nc4ccccc14)c5ccccc5)c6ccccc6,6.3,Dev-set
CHEMBL2017586,COc1cc(ccc1n2cnc(C)c2)c3cn(nn3)[C@H]4C[C@H](CCN(CC(F)(F)F)C4=O)C(C)(C)C,5.27,Dev-set
CHEMBL1809052,COc1cc(OC2CNC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,5.23,Dev-set
CHEMBL2441425,COc1cc2C(=O)OCc2cc1CCN3CCN(CC3)C(=O)Cc4ccc(cc4)n5cnnn5,5.25,Dev-set
CHEMBL1836153,COc1cc(OC)cc(c1)C(=O)NCC2(CCN(CCc3ccccc3)CC2)C#N,5.8,Dev-set
CHEMBL3234858,COc1cc(OC)cc(c1)c2oc(nn2)[C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c5ccccc5)C3=O,4.89,Dev-set
CHEMBL221238,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3CCSCC3)c(nc4ccccc14)c5ccccc5)c6ccccc6,6.3,Dev-set
CHEMBL221237,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3CCCCC3)c(nc4ccccc14)c5ccccc5)c6ccccc6,5.7,Dev-set
CHEMBL3394868,COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C)C[C@H]1c2nc(c[nH]2)c3ccc(cc3)c4ccc(cc4)c5ccc6[nH]c(nc6c5)[C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C,4.52,Dev-set
CHEMBL220963,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3CCOCC3)c(nc4ccccc14)c5ccccc5)c6ccccc6,5.2,Dev-set
CHEMBL221299,COC(=O)N(NC(=O)c1c(CN2CCNCC2)c(nc3ccccc13)c4ccccc4)c5ccccc5,6.1,Dev-set
CHEMBL222078,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)S(=O)(=O)c3ccccc3)c(nc4ccccc14)c5ccccc5)c6ccccc6,5.6,Dev-set
CHEMBL375638,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3CCOCC3)c(nc4c(F)cccc14)c5ccccc5)c6ccccc6,5,Dev-set
CHEMBL375222,COC(=O)N(NC(=O)c1c(CN2CCNCC2)c(nc3c(F)cccc13)c4ccccc4)c5ccccc5,5.1,Dev-set
CHEMBL555744,COC[C@@H]1CCCN1N2CCN(C2=O)c3cccc(Cl)c3,5.3,Dev-set
CHEMBL205710,COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C,4.74,Dev-set
CHEMBL1256666,COc(c1)c(OC)c(OC)cc1C(=O)OCCCCCCCCN(CC)CC,4.95,Dev-set
CHEMBL538877,COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O,4.4,Dev-set
CHEMBL3219115,COC[C@H](C)Oc1cc(Oc2ccc(cc2)C(=O)N3CCC3)cc(c1)C(=O)Nc4ccn(C)n4,4.44,Dev-set
CHEMBL1957797,COC[C@H](C)COCc1ccc(cc1)[C@@]2(O)CCNC[C@@H]2c3ccc(cc3C)c4ccccc4CCNC(=O)C,5.05,Dev-set
CHEMBL3577936,COC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)N(C)C(C)C,4.1,Dev-set
CHEMBL3217758,COC[C@H](C)Oc1cc(Oc2ccc(cc2)C(=O)N(C)C)cc(c1)C(=O)Nc3cc[nH]n3,4.02,Dev-set
CHEMBL1221916,COC(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL1823050,COC(=O)N1CC(CC1C(=O)N2CCCN(CC2)C3CCC3)Oc4ccc(F)cc4,5,Dev-set
CHEMBL1823049,COC(=O)N1CC(CC1C(=O)N2CCCN(CC2)C3CCC3)Oc4cccc(F)c4,5,Dev-set
CHEMBL1837038,COC(=O)N1Cc2cc(Cl)ccc2n3c(C1)nnc3C4CCN(CC4)c5ccccn5,4.33,Dev-set
CHEMBL3289443,COC(=O)N1CCC(C)(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1,4.77,Dev-set
CHEMBL2069512,COC(=O)N1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.15,Dev-set
CHEMBL1649910,COC(=O)N1CCc2c(C1)nc(C)n2[C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5cccc(F)c5,5.7,Dev-set
CHEMBL1809066,COC(=O)N1CCN(CC1)c2ccc(Nc3ncc(Cl)c(n3)c4cnc5ccccn45)c(OC)c2,4.48,Dev-set
CHEMBL2017113,COC[C@H](C)COCc1ccc(cc1)[C@@]2(O)CCNC[C@@H]2c3noc(c3Br)c4ccccc4CCNC(=O)C,4.51,Dev-set
CHEMBL219330,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C(=O)C)c(nc3ccccc13)c4ccccc4)c5ccccc5,5,Dev-set
CHEMBL222072,COC(=O)N(NC(=O)c1c(CC2CCNCC2)c(nc3ccccc13)c4ccccc4)c5ccccc5,6.3,Dev-set
CHEMBL2023898,COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C,4.53,Dev-set
CHEMBL374438,COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(nc3ccccc13)c4ccccc4)c5ccccc5,6.5,Dev-set
CHEMBL375419,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C3(C)CCCCC3)c(nc4c(F)cccc14)c5ccccc5)c6ccccc6,5.7,Dev-set
CHEMBL221445,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C(C)(C)C)c(nc3c(F)cccc13)c4ccccc4)c5ccccc5,5,Dev-set
CHEMBL221077,COC(=O)N(NC(=O)c1c(CN2CCCCC2)c(nc3ccccc13)c4ccccc4)c5ccccc5,5.3,Dev-set
CHEMBL218639,COC(=O)N(NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc3ccccc13)c4ccccc4)c5ccccc5,6.1,Dev-set
CHEMBL1256940,COc(c1)c(OC)c(OC)cc1C(C#N)(C(C)C)CCCN(C)CCc2cc(OC)c(cc2)OC,5.7,Dev-set
CHEMBL493439,COc(c1)c(OC)cc(c12)CCN3[C@H]2C[C@@H]([C@H](C3)CC)C[C@H]4NCCc(c45)cc(OC)c(c5)OC,5,Dev-set
CHEMBL1515001,COc(c1)ccc(c1[C@]234)C[C@@H](NCC4)[C@@H]2CCCC3,4.95,Dev-set
CHEMBL1256839,COc(cc1)c(OC)cc1CCN(C)CCc2cc(OC)c(cc2)OC,5.2,Dev-set
CHEMBL3590499,COc(cc1)ccc1-c(cc2)ccc2C#Cc3cccc([n+]3C)C#Cc4ccc(cc4)-c5ccc(cc5)OC,6.6,Dev-set
CHEMBL1590980,COc(cc1)ccc1CCCOc(c(cc2)OC)cc2CCn3ccnc3,5.35,Dev-set
CHEMBL3612800,COC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c3ccc4C(=O)OCc4c3C,5.05,Dev-set
CHEMBL58323,COC[C@@H](NC(=O)C)C(=O)NCc1ccccc1,1.3,Dev-set
CHEMBL27,CC(C)NCC(O)COc1cccc2ccccc12,5.18,Dev-set
CHEMBL1201063,c1ccccc1CCC(=O)c2c(cccc2)OCC(O)CNCCC,5.85,Dev-set
CHEMBL1200916,CN1CCCCC1CCN2c(cccc3)c3Sc(c24)ccc(c4)SC,6.63,Dev-set
CHEMBL1201006,n1ccccc1N(CCN(C)C)Cc2ccc(cc2)OC,5.5,Dev-set
CHEMBL900,CN(C)CCOC(c1ccccc1)c2ccccc2C,5.56,Dev-set
CHEMBL2178521,COc1cc(Nc2cccc3c2nc(c4ccc(F)cc4)n3C)cnc1n5cnc(C)c5,5.74,Dev-set
CHEMBL1314751,C1CN(C)CCN1CCCN2c(cccc3)c3Sc(c24)ccc(Cl)c4,5.91,Dev-set
CHEMBL605,c1cc(N)ccc1C(=O)NCCN(CC)CC,4.25,Dev-set
CHEMBL2043326,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(C(=O)O)c(C)c6,4.64,Dev-set
CHEMBL2043172,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(C(=O)O)c(Cl)c6,5.24,Dev-set
CHEMBL2041176,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)C#N,6.43,Dev-set
CHEMBL2041177,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)C(=O)N,6.19,Dev-set
CHEMBL2151218,COc1cc(Nc2cccc3c2nc(c4ccc(F)cc4)n3C)ccc1n5cnc(C)c5,5.7,Dev-set
CHEMBL1710,FC(F)(F)c(c1)ccc(c12)Sc3c(cccc3)N2CCCN4CCN(C)CC4,5.38,Dev-set
CHEMBL2203845,COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1c4cnn(C)c4,4.8,Dev-set
CHEMBL2203843,COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1c3cnn(C)c3,5.3,Dev-set
CHEMBL2103830,COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(=O)(O)O)c4n3)n2)cc(OC)c1OC,6,Dev-set
CHEMBL2041181,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(nc5)c6ccc(cc6C)C(=O)O,5.15,Dev-set
CHEMBL2041165,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6coc(c6)C(=O)O,4.22,Dev-set
CHEMBL2041174,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc7nc[nH]c7c6,4.82,Dev-set
CHEMBL2041180,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(nc5)c6ccc(cc6)C(=O)O,4.34,Dev-set
CHEMBL2043325,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6C)C(=O)O,4.89,Dev-set
CHEMBL2043168,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)C(=O)O,5.19,Dev-set
CHEMBL2041164,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6csc(c6)C(=O)O,5.1,Dev-set
CHEMBL2041168,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)c7ccn[nH]7,5.7,Dev-set
CHEMBL1088029,COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c3ncc(F)cn3)n1,4.49,Dev-set
CHEMBL2041179,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6)C(=O)N(C)C,5.05,Dev-set
CHEMBL3612810,COc1cc(ncc1C#N)[C@@H](O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,4.77,Dev-set
CHEMBL2151326,COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,4.49,Dev-set
CHEMBL273575,CN1CC(c2ccccc2)c3cccc(N)c3C1,4.74,Dev-set
CHEMBL2041172,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc7cn[nH]c7c6,6.14,Dev-set
CHEMBL2043169,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6cccc(c6)C(=O)O,5.15,Dev-set
CHEMBL2043170,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccccc6C(=O)O,5.62,Dev-set
CHEMBL385049,COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN5CCC[C@@H]5CO,4.52,Dev-set
CHEMBL3627894,COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnc(C)n4)c5cccc(F)c5,5,Dev-set
CHEMBL3422968,COc1cc(OC)c2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.75,Dev-set
CHEMBL1836152,COc1cc(OC)cc(c1)C(=O)NCC2(CCN(CC3=Cc4ccccc4OC3(C)C)CC2)C#N,5.33,Dev-set
CHEMBL1916546,COc1cc2N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)C(=O)C=Cc2cn1,4.48,Dev-set
CHEMBL2,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4,5.8,Dev-set
CHEMBL1671906,COc1cc2nc(nc(C)c2cc1OC)N(C)CCCNC(=O)C3CCCO3,4.08,Dev-set
CHEMBL3355574,COc1cc2N(C[C@H](N)[C@@H]3CC[C@H](CC3)NCc4ncc5OCC(=O)Nc5n4)C(=O)C=Nc2cc1F,3.48,Dev-set
CHEMBL3261265,COc1cc(OC)c(\C=C\S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1,4.6,Dev-set
CHEMBL3261266,COc1cc(OC)c(\C=C\S(=O)(=O)Cc2cnc(OC)c(NS(=O)(=O)C)c2)c(OC)c1,4.6,Dev-set
CHEMBL1809050,COc1cc(OC2CCNCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,5.32,Dev-set
CHEMBL1809051,COc1cc(OC2CN(C2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,4.48,Dev-set
CHEMBL1836149,COc1cc(OC)cc(c1)C(=O)NCC2(CCN(Cc3ccccc3C(F)(F)F)CC2)C#N,5.32,Dev-set
CHEMBL1836146,COc1cc(OC)cc(c1)C(=O)NCC2(CCN(Cc3ccccc3OC)CC2)C#N,6.04,Dev-set
CHEMBL3261276,COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1,4.6,Dev-set
CHEMBL3261277,COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(NS(=O)(=O)C)n2)c(OC)c1,4.6,Dev-set
CHEMBL3421646,COc1cc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2nc1OC,7.86,Dev-set
CHEMBL2216904,COc1cc2CCN(C)[C@H](Cc3ccc(O)c(Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4)c3)c2cc1O,5.02,Dev-set
CHEMBL2043010,COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3C(=O)O)c5ccc(cc5)c6ccccc6,4.52,Dev-set
CHEMBL218992,COc1cc2CCN(Cc2cc1OC)C(=O)N3CCN(CC3)C(C)C,3.94,Dev-set
CHEMBL197467,COc1cc2CCN(C)[C@@H](C[C@H](O)c3ccc(Cl)cc3)c2cc1OC,6.4,Dev-set
CHEMBL3612809,COc1cc(ncc1C#N)[C@H](O)CN2CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2,4.74,Dev-set
CHEMBL3612806,COc1cc(ncc1C#N)C(O)CN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2,5.19,Dev-set
CHEMBL1952143,COc1cc(NCC2CCNCC2)nc3c1nnn3c4cccc(c4)N(C)C,4.5,Dev-set
CHEMBL1952142,COc1cc(NCC2CCNCC2)nc3c1nnn3c4cccc(OC(F)(F)F)c4,5.5,Dev-set
CHEMBL502,COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC,5.7,Dev-set
CHEMBL602875,COc1cc2CC[C@@H](Oc2c(c1)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,4.72,Dev-set
CHEMBL709,COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3,4.9,Dev-set
CHEMBL611,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4,4.75,Dev-set
CHEMBL3601397,COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[C@H](CC5)N6CCNC(=O)C6,4.8,Dev-set
CHEMBL442717,COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC,4.8,Dev-set
CHEMBL1200961,n1ccccc1C(CCN(C)C)c2ccc(Br)cc2,5.4,Dev-set
CHEMBL201307,COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,5,Dev-set
CHEMBL1289726,CN1CCN=C1Cn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5,5.48,Dev-set
CHEMBL2181481,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)C(=O)N(C)C,4.96,Dev-set
CHEMBL2181486,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)C(=O)N4CCN(C)CC4,4.69,Dev-set
CHEMBL573485,COc1ccc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,7,Dev-set
CHEMBL446966,COc1ccc(cn1)c2nnc([nH]2)C3CCN(Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)CC3,5.91,Dev-set
CHEMBL2181492,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)N(C)C,5.01,Dev-set
CHEMBL2181497,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)N4CCN(C)CC4,5,Dev-set
CHEMBL1092812,COc1ccc(cn1)C(C)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL553196,COc1ccc(cn1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5ccc(F)cc5,5.76,Dev-set
CHEMBL3398280,COc1ccc(cn1)c2cc(on2)c3ccc4C(=O)N(Cc4c3)C(C)C,4.92,Dev-set
CHEMBL575483,COc1ccc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.95,Dev-set
CHEMBL3237578,COc1ccc(Nc2cc(NCCN)nnc2C(=O)N)nc1C(C)C,4.9,Dev-set
CHEMBL1835072,COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(=O)N)cc1,4.3,Dev-set
CHEMBL244945,COc1ccc(cn1)c2nnc(SCCCN3CCc4ccc(cc4CC3)c5cc(C)on5)n2C,6.8,Dev-set
CHEMBL1935447,COc1ccc(Cn2c(nc3ccccc23)[C@H]4CNCCS4)cc1,5.82,Dev-set
CHEMBL2181496,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)N4CCOCC4,4.96,Dev-set
CHEMBL2181495,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)NC4CC4,5.68,Dev-set
CHEMBL2181487,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)C(=O)N4CCOCC4,4.96,Dev-set
CHEMBL1094852,COc1ccc(Cn2c(nc3ccccc23)C4CCCN(C4)C5CCOCC5)cc1,5,Dev-set
CHEMBL1087367,COc1ccc(Cn2c(nc3ccccc23)N4CC[C@H](C4)N(C)C)cc1,6.31,Dev-set
CHEMBL1836148,COc1ccc(CN2CCC(CNC(=O)c3cc(OC)cc(OC)c3)(CC2)C#N)cc1,5.49,Dev-set
CHEMBL2326479,COc1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1,5.48,Dev-set
CHEMBL562894,COc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)n5cc(C)cn5)cc1,5.3,Dev-set
CHEMBL563055,COc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)NCC5CCOCC5)cc1,5.8,Dev-set
CHEMBL1095364,COc1ccc(Cn2c(nc3ccccc23)C4CCCN(C4)C(C)C)cc1,5.6,Dev-set
CHEMBL1094851,COc1ccc(Cn2c(nc3ccccc23)C4CCCN(C4)C5CCCCC5)cc1,5.7,Dev-set
CHEMBL214768,COc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1F,5.08,Dev-set
CHEMBL1836257,COc1ccc(CN2CCC(CNC(=O)c3cc(CC(C)C)n(n3)c4ccccc4)(CC2)C#N)cc1,5.49,Dev-set
CHEMBL531475,COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)C,5.46,Dev-set
CHEMBL1094509,COc1ccc(Cn2c(nc3ccccc23)C4CCCN(C)C4)cc1,5.3,Dev-set
CHEMBL1537587,COc1ccc(Cn2cnc3c(NS(=O)(=O)C)c(C)c(C)cc23)cc1,4.52,Dev-set
CHEMBL344127,COc1ccc(CNC(=O)\C=C\c2ccc3[nH]cc(CCN(C)C)c3c2)cc1,4.95,Dev-set
CHEMBL387309,COc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)c(F)c1,7.83,Dev-set
CHEMBL217593,COc1ccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)cc1,8.27,Dev-set
CHEMBL1642476,COc1ccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)cc1,8.92,Dev-set
CHEMBL3601377,COc1ccc(COC2=CC(=O)N(CC(=O)c3ccc(CN(C)C)cc3C)N=C2)nc1,4.8,Dev-set
CHEMBL2316378,COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5,4.96,Dev-set
CHEMBL2440395,COc1ccc(NC(=O)Cn2cc(CCNS(=O)(=O)c3ccc(OC)cc3)c4ccccc24)cc1,5,Dev-set
CHEMBL2426288,COc1ccc(NC(=O)\C=C\CN(C)C)cc1Nc2ncc(Cl)c(n2)c3cnn4ccccc34,5.38,Dev-set
CHEMBL1541582,COc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1,6.3,Dev-set
CHEMBL495345,COc1ccc(CNC(=O)C2(CCN(CC2)c3cc(N)ccn3)c4ccccc4)cc1,6.7,Dev-set
CHEMBL3099899,COc1ccc(CNC(=O)c2cc(cnc2c3cccnc3)c4cc(Cl)cc(Cl)c4)cc1OC,5.16,Dev-set
CHEMBL218315,COc1ccc(NC(=O)c2ccc(cc2N3CCC(CC3)C(=O)O)C(=N)N(C)C)c(c1)C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL219106,COc1ccc(NC(=O)c2ccc(cc2N3CCCCC3)C(=N)N(C)C)c(c1)C(=O)Nc4ccc(Cl)cn4,6.7,Dev-set
CHEMBL550405,COCCNS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,5.13,Dev-set
CHEMBL1428,COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C,4.75,Dev-set
CHEMBL3099944,COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4)c1,6.15,Dev-set
CHEMBL2021989,COc1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL512351,COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc3ccc(Cl)cn3,5.05,Dev-set
CHEMBL515919,COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc3ccc(Cl)cn3,5.38,Dev-set
CHEMBL1584810,COc1ccc(N2CCN(CC2)C(=S)NC(=O)c3cccs3)c(c1)[N+](=O)[O-],4.91,Dev-set
CHEMBL3237565,COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)nc1OC,5.3,Dev-set
CHEMBL3237576,COc1ccc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(=O)N)nc1C(C)C,4.8,Dev-set
CHEMBL557873,COc1ccc(OC2CN(C2)C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3)cc1,5.69,Dev-set
CHEMBL2324243,COc1ccc(OCCCc2cccc(CCCOc3ccc(OC)cc3)[n+]2C)cc1,6.8,Dev-set
CHEMBL319118,COc1ccc(OC(F)(F)F)cc1CN[C@H]2CCCN[C@H]2c3ccccc3,5.7,Dev-set
CHEMBL201362,COc1ccc(OC(F)(F)F)cc1CNC2CCC3CCC2(N3)c4ccccc4,6.6,Dev-set
CHEMBL1684932,COc1ccc(nc1)[C@@H](C)NC(=O)Cc2ccc(cc2)C(C)(C)C,5,Dev-set
CHEMBL3237575,COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(=O)N)nc1C(C)C,5.7,Dev-set
CHEMBL3263869,COc1ccc(Oc2cc(C)c(c(C)c2)c3csc(NC(=O)c4ccnc(F)c4)n3)cc1,5,Dev-set
CHEMBL3417742,COc1ccc(Oc2ccc(cc2)S(=O)(=O)C3(CCC4(CCNCC4)C3)C(=O)NO)cc1,4.43,Dev-set
CHEMBL1367076,COc1ccc(NC(=O)\C=C\c2ccc(Cl)cc2)cc1,4.6,Dev-set
CHEMBL2204248,COc1ccc(nc1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.6,Dev-set
CHEMBL3593759,COc1ccc2[C@@H](C(C)C)N(CCc2c1)C(=O)CNCC3(O)CCCCC3,4,Dev-set
CHEMBL3593760,COc1ccc2[C@H](C(C)C)N(CCc2c1)C(=O)CNCC3(O)CCCCC3,4,Dev-set
CHEMBL1584540,COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2cccs2)c1,5.5,Dev-set
CHEMBL1335175,COc1ccc(OC)c(NC(=S)NC(=O)c2oc(Br)cc2)c1,8,Dev-set
CHEMBL1093623,COc1ccc2C(=C(CCN(C)C)Cc2c1)[C@@H](C)c3nccs3,4.66,Dev-set
CHEMBL1092258,COc1ccc2C(=C(CCN(C)C)Cc2c1)Cc3cnccn3,5.68,Dev-set
CHEMBL216894,COc1ccc2C(=O)N(C[C@H](O)CO)C(=C(c3ccccc3)c2c1)C#N,3.87,Dev-set
CHEMBL214553,COc1ccc2C(=O)N(CC(CO)NCc3cccnc3)C(=C(c4ccccc4)c2c1)C#N,5,Dev-set
CHEMBL206081,COc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,7.94,Dev-set
CHEMBL485388,COc1ccc2C(=O)N(C(=Nc2c1)C)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL1090175,COc1ccc2C(=C(CCN(C)C)Cc2c1)[C@@H](C)c3cnccn3,5.47,Dev-set
CHEMBL1090186,COc1ccc2C(=C(CCN(C)C)Cc2c1)[C@@H](C)c3nccnc3OC,5.3,Dev-set
CHEMBL454879,COc1ccc2C(=O)N(C)C(=Nc2c1)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.37,Dev-set
CHEMBL217571,COc1ccc2C(=O)N(C[C@@H](O)CO)C(=C(c3ccccc3)c2c1)C#N,4.12,Dev-set
CHEMBL2164745,COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@@H](O)C3)c2c1,4.82,Dev-set
CHEMBL2164748,COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,4,Dev-set
CHEMBL216168,COc1ccc2C(=O)N(CC(O)CO)C(=C(c3cccc(c3)C(F)(F)F)c2c1)C#N,4.8,Dev-set
CHEMBL215023,COc1ccc2C(=O)N(CC(O)CO)C(=C(c3cccc(F)c3)c2c1)C#N,4.47,Dev-set
CHEMBL477201,COc1ccc2C(=O)N(C(=Nc2c1)C)c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL214742,COc1ccc2C(=O)N(C)C(=C(c3ccccc3)c2c1)CN(C)C,5.28,Dev-set
CHEMBL1916540,COc1ccc2C(=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,4.64,Dev-set
CHEMBL2440387,COc1ccc2c(c1)c(\C=N\NS(=O)(=O)c3ccc(C)cc3)cn2CC(=O)Nc4ccc(Cl)cc4,3.38,Dev-set
CHEMBL513893,COc1ccc2c(c1)C(=O)O[C@@]23CC[C@H](CC3)C(=O)N(C)CCN4CCCCC4,5,Dev-set
CHEMBL214876,COc1ccc2c(NC[C@H](O)CO)nc(C#N)c(c3ccccc3)c2c1,4.82,Dev-set
CHEMBL1256868,COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5cc34,4.8,Dev-set
CHEMBL3126836,COc1ccc2c(c1)C3CC3(Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)C)C(=O)N7C8CC7CN(Cc9ccccc9)C8,4.1,Dev-set
CHEMBL3126657,COc1ccc2c(c1)C3CC3(Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)C)C(=O)N7C8CNCC7C8,4.49,Dev-set
CHEMBL3126834,COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)C)C(=O)N7C8CC7CN(C)C8,4.7,Dev-set
CHEMBL3126842,COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c2c(C5CCCCC5)c6ccc(cc46)C(=O)NS(=O)(=O)N(C)C)C(=O)N7C8CCC7CN(C)C8,4.91,Dev-set
CHEMBL215818,COc1ccc2c(nc(C#N)c(c3cccc(F)c3)c2c1)n4cnc(C)c4,4.68,Dev-set
CHEMBL214578,COc1ccc2c(nc(C#N)c(c3ccccc3)c2c1)C(=O)NCCO,4.52,Dev-set
CHEMBL1916541,COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,4.48,Dev-set
CHEMBL214969,COc1ccc2C(=O)N(CCO)C(=C(c3cccc(F)c3)c2c1)C#N,4.21,Dev-set
CHEMBL561324,COc1ccc2c(OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3)c1,5.77,Dev-set
CHEMBL383997,COc1ccc2c(OC[C@H](O)CO)nc(C#N)c(c3ccccc3)c2c1,4.69,Dev-set
CHEMBL1258492,COc1ccc2c(CCCC23CCN(CCCSc4nnc(c5ocnc5C)n4C)C3)c1,5.7,Dev-set
CHEMBL2023457,COc1ccc2c(ccnc2c1)c3cnn(c3)c4ccccc4,5.6,Dev-set
CHEMBL1916539,COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,4.47,Dev-set
CHEMBL1916545,COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.4,Dev-set
CHEMBL1916538,COc1ccc2COC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.38,Dev-set
CHEMBL207300,COc1ccc2N(C)C(=O)C=C(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1,6.1,Dev-set
CHEMBL2159347,COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(=O)O)c5cc(Cl)ccc5Cl,5.01,Dev-set
CHEMBL295124,COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC,4.18,Dev-set
CHEMBL485,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C,3.52,Dev-set
CHEMBL3355568,COc1ccc2C=CC(=O)N(C[C@H](N)[C@@H]3CC[C@H](CC3)NCc4ncc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL1956995,COc1ccc2cccc(Oc3ccc4N=C(C)N(C[C@H]5CCCN(C5)C(C)C)C(=O)c4n3)c2n1,4.87,Dev-set
CHEMBL1258605,COc1ccc2CCCC3(CCN(CCCSc4nnc(c5ocnc5C)n4C)C3)c2c1,5.2,Dev-set
CHEMBL558468,COc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)N(C)C)cc1,6.8,Dev-set
CHEMBL558663,COc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)N(C)CC5CCOCC5)cc1,7,Dev-set
CHEMBL3290342,COc1ccc2N(CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N)C(=O)C=Cc2n1,5,Dev-set
CHEMBL484189,COc1ccc2N=C(C)N(C(=O)c2c1)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL186873,COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)C(Cc5ccccc5)c2c1OC,4.85,Dev-set
CHEMBL1916537,COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.5,Dev-set
CHEMBL3290336,COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1,4.64,Dev-set
CHEMBL3352849,COc1ccc2N=CC(=O)N(C[C@H](N)[C@@H]3CC[C@H](CC3)NCc4ncc5OCC(=O)Nc5n4)c2c1,3.48,Dev-set
CHEMBL3341839,COc1ccc2N=CC(=O)N(CC(N)C3(F)CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.48,Dev-set
CHEMBL2164746,COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1,3.76,Dev-set
CHEMBL1916542,COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,4.72,Dev-set
CHEMBL2165067,COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1,4.49,Dev-set
CHEMBL2164747,COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](O)C3)c2c1,3.82,Dev-set
CHEMBL453654,COc1ccc2N=C(N(C)C(=O)c2c1)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.42,Dev-set
CHEMBL3355571,COc1ccc2N=CC(=O)N(C[C@H](N)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,3.48,Dev-set
CHEMBL2164739,COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1,4.72,Dev-set
CHEMBL2163364,COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](F)C3)c2c1,4.6,Dev-set
CHEMBL1933349,COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(=O)O)c5cc(Cl)cc(Cl)c5,5,Dev-set
CHEMBL477991,COc1ccc2N=C(C)N(C(=O)c2c1)c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL1914480,COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.51,Dev-set
CHEMBL2165063,COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.46,Dev-set
CHEMBL2165069,COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4cc5OCCOc5cn4)[C@@H](F)C3)c2c1,4.12,Dev-set
CHEMBL2164744,COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,4.48,Dev-set
CHEMBL1796062,COCCCc1cc(Br)cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,5.3,Dev-set
CHEMBL1923119,COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c1,5,Dev-set
CHEMBL1796061,COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,4.5,Dev-set
CHEMBL1923132,COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C3CC3)C(=O)[C@H]4CNCC[C@@]45OCc6cc(F)c(F)cc56)c1,4.33,Dev-set
CHEMBL1795906,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)c5ccccc45)cc(OCCOC)c1,4.6,Dev-set
CHEMBL1796064,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(c1)c5ccccc5,5.8,Dev-set
CHEMBL1923109,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OC=Cc5ccccc45)cc(OCCOC)c1,5.2,Dev-set
CHEMBL1795907,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)c5cc(Cl)ccc45)cc(OCCOC)c1,5.2,Dev-set
CHEMBL1761529,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CN(CC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)C(=O)OCC6=C(C)OC(=O)O6)cc(OC[C@H]7C[C@@H]7C(=O)O)c1,5.4,Dev-set
CHEMBL1923129,COCCCc1cc(CCCCNS(=O)(=O)C)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c1,5.1,Dev-set
CHEMBL1923110,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OC(=O)Cc5ccccc45)cc(OCCOC)c1,4.4,Dev-set
CHEMBL1795911,COCCCc1cc(Cl)cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,5.1,Dev-set
CHEMBL2325740,COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,5.03,Dev-set
CHEMBL1795912,COCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,5,Dev-set
CHEMBL1824499,COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c1,5.7,Dev-set
CHEMBL563593,COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1c3ccc(Cl)cc3,4.8,Dev-set
CHEMBL1795903,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(OCCOC)c1,4.5,Dev-set
CHEMBL1796067,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5ncccc5c1,4.57,Dev-set
CHEMBL1795905,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C(=C4C)C)cc(OCCOC)c1,4.5,Dev-set
CHEMBL1923111,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)cc(OCCOC)c1,4.6,Dev-set
CHEMBL1796066,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5ccccc5n1,4.5,Dev-set
CHEMBL2325704,CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,4,Dev-set
CHEMBL2164208,CONC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(nc3C)C(=O)NC(C)C,4.48,Dev-set
CHEMBL1796065,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5ccccc5c1,4.8,Dev-set
CHEMBL1604375,COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.65,Dev-set
CHEMBL1761673,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OC[C@H]6C[C@@H]6C(=O)NS(=O)(=O)C)c1,6.3,Dev-set
CHEMBL1761525,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OC[C@H]6C[C@@H]6C(=O)O)c1,6,Dev-set
CHEMBL1761526,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OC[C@H]6C[C@@H]6C(=O)OCC(=O)N(C)C)c1,6.7,Dev-set
CHEMBL1761528,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OC[C@H]6C[C@@H]6C(=O)OCOC(=O)C(C)(C)C)c1,7.4,Dev-set
CHEMBL1923108,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCCc5ccccc45)cc(OCCOC)c1,4.62,Dev-set
CHEMBL1923121,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c6ccccc6c1,4.9,Dev-set
CHEMBL1796063,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(Br)c1C,4.7,Dev-set
CHEMBL1923106,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5ccccc45)cc(OCCOC)c1,4.7,Dev-set
CHEMBL1910304,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)ccc(CS(=O)(=O)C)c15,5.7,Dev-set
CHEMBL1910300,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)cccc15,5.9,Dev-set
CHEMBL1761532,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCC(C)(C)C(=O)O)c1,6.4,Dev-set
CHEMBL1910296,COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c1,6,Dev-set
CHEMBL1934523,COCCCS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,4.96,Dev-set
CHEMBL1092574,COCCN(C)C(c1ccccc1)C(O)(c2cccnc2)c3cccnc3,5.46,Dev-set
CHEMBL1910306,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)ccc(Cn6ccnc6)c15,5.9,Dev-set
CHEMBL1910305,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)ccc(CN6CCOCC6)c15,6,Dev-set
CHEMBL1761530,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC6(CC(=O)O)CC6)c1,6,Dev-set
CHEMBL1761523,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC(C)(C)O)c1,6.9,Dev-set
CHEMBL1761521,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCCNS(=O)(=O)C)c1,7.1,Dev-set
CHEMBL1761518,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC6(CC#N)CC6)c1,7.2,Dev-set
CHEMBL1761533,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCCC(C)(C)C(=O)O)c1,6.7,Dev-set
CHEMBL1761674,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC6(Cc7nn[nH]n7)CC6)c1,6.3,Dev-set
CHEMBL1761536,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC[C@](C)(OC)C(=O)O)c1,5.6,Dev-set
CHEMBL1761535,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCC6(CCCC6)C(=O)O)c1,6.3,Dev-set
CHEMBL2322611,COCCCOc(c(cc1)OC)cc1C(=O)N(C(C)C)C[C@H](CNC2)[C@@H]2Cc3ccccc3,4.8,Dev-set
CHEMBL1761531,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCC(C)(C)C(=O)O)c1,6.2,Dev-set
CHEMBL1923130,COCCCc1cc(CCCNS(=O)(=O)C)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OCc5cc(F)c(F)cc45)c1,4.7,Dev-set
CHEMBL1796071,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5c(Br)cccc15,4.96,Dev-set
CHEMBL1796070,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5c(Cl)cccc15,4.64,Dev-set
CHEMBL1923131,COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C3CC3)C(=O)[C@H]4CNCC[C@@]45OCc6cc(F)c(F)cc56)c1,5.1,Dev-set
CHEMBL1923107,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@]34OC(=O)c5ccccc45)cc(OCCOC)c1,4.7,Dev-set
CHEMBL1795909,COCCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,5.3,Dev-set
CHEMBL1923127,COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C3CC3)C(=O)[C@H]4CNCC[C@@]45OCc6cc(F)c(F)cc56)c1,4.6,Dev-set
CHEMBL1923122,COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]4CNCC[C@@]45OCc6cc(F)c(F)cc56)c12,5.1,Dev-set
CHEMBL1802913,COCCCN(C)S(=O)(=O)Nc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(C)c4,4.52,Dev-set
CHEMBL3403995,COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C,4.89,Dev-set
CHEMBL1910303,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)ccc(CCC#N)c15,6.2,Dev-set
CHEMBL1796069,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5c(F)cccc15,4.5,Dev-set
CHEMBL1796068,COCCCn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c5ccccc15,4.5,Dev-set
CHEMBL1910301,COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)c[nH]c12,6,Dev-set
CHEMBL1910302,COCCCc1ccc(F)c2c(CN(C3CC3)C(=O)[C@H]4CNCC[C@]4(O)c5ccc(F)c(F)c5)cn(CCCOC)c12,6.1,Dev-set
CHEMBL215050,COCCN(C)CCN1C(=O)c2ccc(OC)cc2C(=C1C#N)c3cccc(F)c3,5.78,Dev-set
CHEMBL550337,COCCN(C)C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4,7.4,Dev-set
CHEMBL3218650,COCCN1CCC[C@@H](CN2C(=O)c3nn(cc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.6,Dev-set
CHEMBL1762805,COCCN(C)Cc1csc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6,Dev-set
CHEMBL1910114,COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O,4.1,Dev-set
CHEMBL2313227,COCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL1762804,COCCN(C)Cc1csc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCCCC4,6.6,Dev-set
CHEMBL2326694,COCCN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2,5.28,Dev-set
CHEMBL3218648,COCCN1CCC[C@@H](CN2C(=O)c3sc(cc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.68,Dev-set
CHEMBL3218649,COCCN1CCC[C@@H](CN2C(=O)c3sc(nc3N=C2c4ccccc4C)c5ccc(Cl)cc5)C1,5.43,Dev-set
CHEMBL2146803,COCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,6.6,Dev-set
CHEMBL2146808,COCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cccnc4C2=O,5.3,Dev-set
CHEMBL2146801,COCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4cnccc4C2=O,5.9,Dev-set
CHEMBL2146811,COCCN1CCC[C@@H]1CN2N=C(Cc3ccc(Cl)cc3)c4ncccc4C2=O,7.2,Dev-set
CHEMBL3218891,COCCN1CCC[C@H](CN2C(=O)c3nn(cc3N=C2c4cccnc4C)c5cccc(OC)c5)C1,4.4,Dev-set
CHEMBL3218892,COCCN1CCC[C@H](CN2C(=O)c3nn(cc3N=C2c4cccnc4C)C5CCCCC5)C1,4,Dev-set
CHEMBL3262028,COCCn1cc(cn1)c2c(C)nc3c(nccn23)N4CCOCC4,5,Dev-set
CHEMBL1796060,COCCNc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,4.7,Dev-set
CHEMBL1269956,COCCNCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,6.3,Dev-set
CHEMBL225193,COCCOCC#Cc1cc(cs1)c2n[nH]c3c2Cc4cc(CN5CCN(C)CC5)ccc34,5.04,Dev-set
CHEMBL2409311,COCCOc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCOCC4,5.05,Dev-set
CHEMBL3115106,COCCOC(=O)N1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F)NC5CCOCC5OC,4.3,Dev-set
CHEMBL481205,COCCOc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,4.52,Dev-set
CHEMBL2409401,COCCN1CCN(CC1)c2cc3c(Nc4ccc(C)cc4F)c(nnc3cc2OC)C(=O)N,4.64,Dev-set
CHEMBL2058172,COCCNC(=O)c1nc2c(nc(cn2c1C)c3cnc(N)nc3)N4CCOCC4,4.52,Dev-set
CHEMBL3605148,COCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.76,Dev-set
CHEMBL479441,COCCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,4.52,Dev-set
CHEMBL3218888,COCCN1CCCC(CN2C(=O)c3nn(cc3N=C2c4cccnc4C)c5ccc(cc5)C#N)C1,4.68,Dev-set
CHEMBL223604,COCCOc1ccc2c(Cc3c(n[nH]c23)c4csc(c4)C#CCOc5ccccc5)c1,5,Dev-set
CHEMBL225335,COCCOCC#Cc1cc(cs1)c2n[nH]c3c2Cc4ccc(CN5CCN(C)CC5)cc34,5,Dev-set
CHEMBL3109337,COCCOc1ccn2c(cnc2c1)c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3,5.41,Dev-set
CHEMBL571953,COCCOc1ccc(cc1)C2CN(NS(=O)(=O)C)C(=O)N2CCc3ccc(OC)cc3,4.48,Dev-set
CHEMBL445404,COCCOCC#Cc1cc(cs1)c2n[nH]c3c2Cc4cc(Cn5cncn5)ccc34,3.8,Dev-set
CHEMBL1910307,CONC(=O)Cn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)cccc15,5.1,Dev-set
CHEMBL2164206,CONC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C,5.26,Dev-set
CHEMBL387971,COCCOCC#Cc1cc(cs1)c2n[nH]c3c4ccc(CN5CCN(C)CC5)cc4C(=O)c23,5.03,Dev-set
CHEMBL2164211,COCCONC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C,4.4,Dev-set
CHEMBL429581,CS(=O)(=O)c1ccc(CC(N2CCC(CN3CCC(CC3)Oc4ccc(CO)c(Cl)c4)CC2)C(=O)O)cc1,1.07,Dev-set
CHEMBL3287931,CS(=O)(=O)c1ccc(cc1)c2nc(oc2Sc3ccc(Cl)cc3)c4ccccc4,4.54,Dev-set
CHEMBL1909649,CON(C)C(=O)Cn1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)c5c(F)cccc15,5.7,Dev-set
CHEMBL2029899,CONC(=O)CCCN(C)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL3393719,CS(=O)(=O)c1ccc(c(F)c1)c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,5.7,Dev-set
CHEMBL2325706,CS(=O)(=O)C1(CCNCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,4.48,Dev-set
CHEMBL2164210,CONC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(nc3Cl)C#N,4.97,Dev-set
CHEMBL2146882,CS(=O)(=O)c1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,5.33,Dev-set
CHEMBL1934520,COCCS(=O)(=O)c1ccc(cc1)c2ccc(CCN3CCC[C@H]3C)cc2,5.13,Dev-set
CHEMBL514384,COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,5.08,Dev-set
CHEMBL2325705,CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,4.48,Dev-set
CHEMBL2164207,CONC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3Cl,6.52,Dev-set
CHEMBL3287932,CS(=O)(=O)c1ccc(cc1)c2nc(oc2Sc3ccc(Cl)cn3)c4ccc(F)cc4,5.6,Dev-set
CHEMBL2041980,CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F,5.33,Dev-set
CHEMBL3355639,CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5,6.4,Dev-set
CHEMBL3124980,CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F,5.09,Dev-set
CHEMBL240187,CS(=O)(=O)c1ccc(cc1)C(=O)N2CCN(C(=O)C2)c3ccc(OCCCN4CCCCC4)cc3,4.2,Dev-set
CHEMBL3234071,CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C,6.05,Dev-set
CHEMBL223971,COCCOCC#Cc1cc(cs1)c2n[nH]c3c2Cc4ccc(Cn5cncn5)cc34,5,Dev-set
CHEMBL3355626,CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)CCCN,4.48,Dev-set
CHEMBL3628216,CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(cn23)c4cccc(c4)S(=O)(=O)C,5.32,Dev-set
CHEMBL2338347,CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO,4.15,Dev-set
CHEMBL2164761,CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnccn3,5.14,Dev-set
CHEMBL3628220,CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5,5.85,Dev-set
CHEMBL3628223,CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(nc23)c4cccc(c4)S(=O)(=O)C5CC5,6.3,Dev-set
CHEMBL3628219,CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C,4.48,Dev-set
CHEMBL3124981,CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(cc3)C(F)(F)F,5.43,Dev-set
CHEMBL3287928,CS(=O)(=O)c1ccc(cc1)c2nn(cc2Sc3ccc(Cl)cc3)c4ccc(F)cc4,6.2,Dev-set
CHEMBL551058,CS(=O)(=O)c1ccc(cc1)c2noc(n2)C3CCN(CC3)C(=O)NC4CC4c5ccccc5,5.05,Dev-set
CHEMBL72631,COc1ccc2c(c1)c(CC(=O)N3CCOCC3)c(C)n2C(=O)c4ccc(Cl)cc4,4.45,Dev-set
CHEMBL3422764,COc1ccc2ncc(O)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.71,Dev-set
CHEMBL3604802,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)N(C)c6n5)c2n1,6.1,Dev-set
CHEMBL3604799,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OC(C)C(=O)Nc6n5)c2n1,5.74,Dev-set
CHEMBL3422763,COc1ccc2ncc(OC)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.37,Dev-set
CHEMBL3604687,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6cc5Cl)c2n1,5.24,Dev-set
CHEMBL1927168,COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@@H](O)C3)c2n1,5.31,Dev-set
CHEMBL3604797,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6c(C)c5C=C)c2n1,6.3,Dev-set
CHEMBL3604688,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6cc5F)c2n1,5.89,Dev-set
CHEMBL1927163,COc1ccc2ncc(Cl)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,5.7,Dev-set
CHEMBL3604807,COc1ccc2ncc(F)c(C[C@H](O)C3CCC(CO3)NCc4nc5NC(=O)COc5cc4F)c2n1,5.62,Dev-set
CHEMBL562532,COc1cccc(c1)[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL2048868,COc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,4.52,Dev-set
CHEMBL3604692,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6c(C)c5C)c2n1,6.3,Dev-set
CHEMBL3604694,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6c(C)c5C(C)C)c2n1,5.92,Dev-set
CHEMBL1916532,COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,5.52,Dev-set
CHEMBL1916533,COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1,5.4,Dev-set
CHEMBL1927170,COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2n1,4.53,Dev-set
CHEMBL1927161,COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.6,Dev-set
CHEMBL3604806,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)N(C)C(=O)c5ccc6OCC(=O)Nc6n5)c2n1,4.22,Dev-set
CHEMBL548279,COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCc4ccc5OCCOc5c4)c2c1,4.4,Dev-set
CHEMBL245568,COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1,5.8,Dev-set
CHEMBL3604691,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5cc(C)c6OCC(=O)Nc6n5)c2n1,5.7,Dev-set
CHEMBL2382343,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5c(F)cccc5F)c2c1,4.32,Dev-set
CHEMBL2382341,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5ccccc5F)c2c1,4.91,Dev-set
CHEMBL2382364,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5cc(F)cc(F)c5)c2c1,5.14,Dev-set
CHEMBL3604690,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6cc5C)c2n1,5.37,Dev-set
CHEMBL1927167,COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2n1,5.52,Dev-set
CHEMBL3604798,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5nc6NC(=O)COc6c(C)c5F)c2n1,6.05,Dev-set
CHEMBL1927162,COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,5.3,Dev-set
CHEMBL2158041,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSC4=CC=C[Se]4)C[C@@H]3C(=O)O)c2c1,4.52,Dev-set
CHEMBL2159976,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1,4.71,Dev-set
CHEMBL2159974,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4occc4)C[C@@H]3C(=O)O)c2c1,4.52,Dev-set
CHEMBL3604803,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)N(C)Cc5ccc6OCC(=O)Nc6n5)c2n1,5.92,Dev-set
CHEMBL1927166,COc1ccc2ncc(F)c([C@H](O)CN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.2,Dev-set
CHEMBL406931,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,4.8,Dev-set
CHEMBL1926762,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](CC3)NCc4ccc5OCCOc5c4)c2c1,4.6,Dev-set
CHEMBL3422760,COc1ccc2ncc(CO)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.23,Dev-set
CHEMBL2159975,COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1,4.52,Dev-set
CHEMBL1926763,COc1ccc2nccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4cc5OCCOc5cn4)c2n1,4.62,Dev-set
CHEMBL397395,COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1,5.2,Dev-set
CHEMBL1294,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,6.49,Dev-set
CHEMBL1927165,COc1ccc2ncc(F)c([C@@H](O)CN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.1,Dev-set
CHEMBL2158050,COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1,3.91,Dev-set
CHEMBL1809076,COc1ccc(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,5.37,Dev-set
CHEMBL1809077,COc1ccc(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCNCC5,5.32,Dev-set
CHEMBL565007,COc1ccc2OC(C(C)S(=O)(=O)c2c1)c3ccc(OCCCN4CCCC4)cc3,6,Dev-set
CHEMBL146233,COc1ccc2OC3(CCN(CCc4ccc(F)cc4F)CC3)CCc2c1,7.7,Dev-set
CHEMBL1926766,COc1ccc2nccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4cnc5OCCOc5c4)c2n1,4.28,Dev-set
CHEMBL1926864,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](CC3)NCc4cc5OCCOc5cn4)c2n1,4.54,Dev-set
CHEMBL1926765,COc1ccc2nccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4ccc5OCCOc5c4)c2n1,4.6,Dev-set
CHEMBL3422754,COc1ccc2ncc(Cl)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.49,Dev-set
CHEMBL1916536,COc1ccc2SCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,5.22,Dev-set
CHEMBL1951603,COc1cccc(c1)C(=O)CN2C(=O)N(C)c3c(C#N)c(N4CCC[C@H](N)C4)n(CC#CC)c3C2=O,5.89,Dev-set
CHEMBL1951598,COc1cccc(c1)C(=O)CN2C(=O)N(C)c3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3C2=O,5.8,Dev-set
CHEMBL1824044,COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.89,Dev-set
CHEMBL364912,COc1cccc(C(=O)N2CCCC2)c1OCc3csc(n3)c4ccc(Cl)cc4,5.11,Dev-set
CHEMBL74355,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,6,Dev-set
CHEMBL1916534,COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,4.89,Dev-set
CHEMBL3422758,COc1ccc2ncc(C(F)F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.23,Dev-set
CHEMBL1530057,COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc4ccc5OCOc5c4,5.4,Dev-set
CHEMBL3422755,COc1ccc2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.89,Dev-set
CHEMBL1926866,COc1ccc2nccc(NC(=O)[C@@]3(O)CC[C@@H](CC3)NCc4cc5OCCOc5cn4)c2c1,3.7,Dev-set
CHEMBL3422762,COc1ccc2ncc(c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1)S(=O)(=O)C,5.81,Dev-set
CHEMBL1951595,COc1cccc(c1)C(=O)CN2C(=O)N(C)c3c(C#N)c(N4CCC[C@H](N)C4)n(Cc5ccccc5)c3C2=O,7,Dev-set
CHEMBL3422759,COc1ccc2ncc(C)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.56,Dev-set
CHEMBL1257348,COc1cccc(c1)[C@@H](C)N2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N,8.34,Dev-set
CHEMBL2380449,COc1cccc(c1)c2cccc(c2)C3(C)CCSC(=N3)N,5.12,Dev-set
CHEMBL2380447,COc1cccc(c1)c2cccc(c2)C3(C)COCC(=N3)N,5.1,Dev-set
CHEMBL3422757,COc1ccc2ncc(c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1)C(F)(F)F,6.14,Dev-set
CHEMBL3218890,COc1cccc(c1)n2cc3N=C(N(C[C@H]4CCCN(C4)C(C)C)C(=O)c3n2)c5cccnc5C,4.3,Dev-set
CHEMBL1083993,c1cccc(c12)oc(CCCC)c2C(=O)c3cc(I)c(c(I)c3)OCCN(CC)CC,7.31,Dev-set
CHEMBL629,CN(C)CCC=C1c2ccccc2CCc3ccccc13,4.75,Dev-set
CHEMBL11,CN(C)CCCN1c2ccccc2CCc3ccccc13,5.21,Dev-set
CHEMBL305187,CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2,6.7,Dev-set
CHEMBL3699579,COc1ccc2nc(CN3CCC[C@H]3CO)n(Cc4ccc(Cl)cc4)c2c1,5.3,Dev-set
CHEMBL2382287,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5ccccc5)c2c1,4.6,Dev-set
CHEMBL93403,COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3ccc(Cl)cc3,6,Dev-set
CHEMBL493517,COc1cccc(c1)C(=O)N(C2CCN(CC2)c3cc(N)ccn3)c4ccccn4,5,Dev-set
CHEMBL2180840,COc1cccc(c1)c2cc(NC(=O)CCCN3CCCCC3)[nH]n2,5.51,Dev-set
CHEMBL3650774,COc1cccc(c1)c2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,6,Dev-set
CHEMBL1084617,COc1cccc(c1)C(=O)Nc2ccc(OCCN3CCOCC3)c(c2)c4ccnn4C,4.96,Dev-set
CHEMBL1760234,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,8.7,Dev-set
CHEMBL1201082,FC(F)(F)c1ccc(cc1)OC(CCNC)c2ccccc2,5.4,Dev-set
CHEMBL1407943,Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1,5.7,Dev-set
CHEMBL1716,C1CN(C)CCC1=C2c(cccc3)c3C=Cc(c24)cccc4,4.89,Dev-set
CHEMBL1713,CN(C)CCCN1c(cccc2)c2Sc(c13)ccc(Cl)c3,5.62,Dev-set
CHEMBL549,CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,4.82,Dev-set
CHEMBL517,CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C,5.11,Dev-set
CHEMBL1200561,c1cccc(c12)OCC(O2)C(=O)N3CCN(CC3)c(nc4N)nc(c45)cc(OC)c(c5)OC,5.74,Dev-set
CHEMBL72,CNCCCN1c2ccccc2CCc3ccccc13,5.28,Dev-set
CHEMBL1620,c1ccccc1C(OCCN(C)C)c2ccccc2,4.73,Dev-set
CHEMBL1200822,N1CCCCC1CNC(=O)c2c(OCC(F)(F)F)ccc(c2)OCC(F)(F)F,5.5,Dev-set
CHEMBL1200399,C1CCCC12CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)c4ncccn4,5.13,Dev-set
CHEMBL726,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,5.77,Dev-set
CHEMBL70099,CN1CCc2cccc3c2C1Cc4ccc(O)c(O)c34,5.23,Dev-set
CHEMBL76,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,5.03,Dev-set
CHEMBL1659,n1ccccc1C(CCN(C)C)c2ccc(Cl)cc2,4.62,Dev-set
CHEMBL6966,COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,6.35,Dev-set
CHEMBL536480,CS(=O)(=O)Nc(cc1)ccc1C(=O)C2CCN(CC2)CCc3cccc(n3)C,7.72,Dev-set
CHEMBL2380454,COc1cccc(c1)c2cccc(c2)C3(C)SCC(=N3)N,5.04,Dev-set
CHEMBL1927164,COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,5.1,Dev-set
CHEMBL3218908,COc1cccc(c1)n2cc3N=C(C)N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2,5.54,Dev-set
CHEMBL2380446,COc1cccc(c1)c2cccc(c2)C3(C)SCCC(=N3)N,4.96,Dev-set
CHEMBL2180018,COc1cccc(c1)c2cccc(c2)C3(C)N=C(C)C(=N3)N,4.8,Dev-set
CHEMBL2380457,COc1cccc(c1)c2cccc(c2)C3(C)N=C(N)CN3C(=O)C,4.48,Dev-set
CHEMBL2380448,COc1cccc(c1)c2cccc(c2)C3(C)CSCC(=N3)N,5.05,Dev-set
CHEMBL3218897,COc1cccc(c1)n2cc3N=C(N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2)c6cccnc6C,4.36,Dev-set
CHEMBL2382342,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5cccc(F)c5)c2c1,4.99,Dev-set
CHEMBL2382372,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5cc(F)cc(F)c5F)c2c1,4.51,Dev-set
CHEMBL3604800,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OC(C)(C)C(=O)Nc6n5)c2n1,5.52,Dev-set
CHEMBL2382345,COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)C4CC(C4)c5cc(F)ccc5F)c2c1,5,Dev-set
CHEMBL3218909,COc1cccc(c1)n2cc3N=C(CC(C)C)N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2,5.49,Dev-set
CHEMBL3422756,COc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.43,Dev-set
CHEMBL3604805,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NC(=O)c5ccc6OCC(=O)Nc6n5)c2n1,4.52,Dev-set
CHEMBL1951607,COc1cccc(c1)C(=O)CN2C(=O)N(C)c3c(C#N)c(N4CCCNCC4)n(CC=C(C)C)c3C2=O,5.96,Dev-set
CHEMBL1235773,COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1,5.7,Dev-set
CHEMBL1916547,COc1ccc2N=NC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.48,Dev-set
CHEMBL492909,COc1cccc(c1)C2(C)CN(C2)c3cc(N)ccn3,5.7,Dev-set
CHEMBL3290347,COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N)c2n1,4.89,Dev-set
CHEMBL2180035,COc1cccc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CCOCC4,4.68,Dev-set
CHEMBL2164886,COc1cccc(c1)c2c(cc3ccccn23)C(=O)N4CCCCC4CO,4.48,Dev-set
CHEMBL1080489,COc1cccc(c1)C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3,5.8,Dev-set
CHEMBL3218886,COc1cccc(c1)n2cc3N=C(N(CC4CCCN(C4)C(C)C)C(=O)c3n2)c5ccccc5C,4.82,Dev-set
CHEMBL246818,COc1cccc(c1)C2(O)CCN(CC2)C(C)C(O)c3ccc4NC(=O)CCc4c3,5,Dev-set
CHEMBL2380456,COc1cccc(c1)c2cccc(c2)C3(SCC(=N3)N)c4ccncc4,4.92,Dev-set
CHEMBL556496,COc1cccc(c1)C2CCCN(CCN3CCN(C3=O)c4cccc(Cl)c4)C2,6.7,Dev-set
CHEMBL404646,COc1cccc(c1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2,5.68,Dev-set
CHEMBL1544114,COc1cccc(c1)N=Nc2ccc(O)c3ncccc23,5.5,Dev-set
CHEMBL2180036,COc1cccc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CCN(CC4)C(=O)C,4.48,Dev-set
CHEMBL3422983,COc1ccc2ncc(C#N)c(CC(O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.67,Dev-set
CHEMBL403033,COc1cccc(c1)C2CCN(CC2)[C@@H]3CC[C@](C3)(C(C)C)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F,6.66,Dev-set
CHEMBL3422969,COc1ccc2nc(OC)cc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.38,Dev-set
CHEMBL1760244,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc4cc5ccc(Cl)cc5[nH]4,7.35,Dev-set
CHEMBL1760243,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc4nc5ccc(Cl)cc5[nH]4,7.8,Dev-set
CHEMBL1760245,COc1ccc(cc1)[C@H]2CN(CCCC3CCOCC3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,6.43,Dev-set
CHEMBL1760003,COc1ccc(cc1)[C@H]2CN(CCCC3CCOCC3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,5.99,Dev-set
CHEMBL1760226,COc1ccc(cc1)[C@H]2CN(CCc3cccc(OC)c3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,7.33,Dev-set
CHEMBL1760246,COc1ccc(cc1)[C@H]2CN(CCC3CCOCC3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,6.92,Dev-set
CHEMBL1760236,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)NCc4cccc(Cl)c4,7.47,Dev-set
CHEMBL1760242,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc4nc5ccc(Cl)cc5[nH]4,7.55,Dev-set
CHEMBL1760223,COc1ccc(cc1)[C@H]2CN(CCCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,6.7,Dev-set
CHEMBL1760230,COc1ccc(cc1)[C@H]2CN(CCCC3CCNCC3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,4.69,Dev-set
CHEMBL1552719,COc1ccc(cc1)n2c(SCc3onc(n3)c4ccc(C)cc4)nnc2c5ccncc5,4.52,Dev-set
CHEMBL3330811,COc1ccc(cc1)N2C=Nc3c(csc3C2=O)c4ccccc4,4.97,Dev-set
CHEMBL1760249,COc1ccc(cc1)[C@H]2CN(CCCN(C)S(=O)(=O)C)C[C@@H]2CC(=O)Nc3cccc(Cl)c3,5.34,Dev-set
CHEMBL1760250,COc1ccc(cc1)[C@H]2CN(CCCN(C)S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,6.85,Dev-set
CHEMBL1760229,COc1ccc(cc1)[C@H]2CN(CCC3CCOCC3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,5.71,Dev-set
CHEMBL1760247,COc1ccc(cc1)[C@H]2CN(CCC3CCS(=O)(=O)CC3)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,6.54,Dev-set
CHEMBL1760237,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCNC(=O)c4cccc(Cl)c4,7.25,Dev-set
CHEMBL1530629,COc1ccc(cc1)C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2,5.8,Dev-set
CHEMBL1313089,COc1ccc(cc1)C(=O)CC(=O)C(=O)Nc2ccccc2OC,5.1,Dev-set
CHEMBL2180026,COc1ccc(cc1)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cccnc4,4.72,Dev-set
CHEMBL2180025,COc1ccc(cc1)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL3417767,COc1ccc(cc1)C(=O)Oc2ccc(cc2)S(=O)(=O)C3(CCC4(CCNCC4)C3)C(=O)NO,4.2,Dev-set
CHEMBL362919,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,4.65,Dev-set
CHEMBL583047,COc1ccc(cc1)[C@H]2CN(NS(=O)(=O)C)C(=O)N2CCc3ccc(OC(F)(F)F)cc3,5.25,Dev-set
CHEMBL2325213,COc1ccc(cc1)C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C,6.42,Dev-set
CHEMBL392369,COc1ccc(cc1)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3,4.6,Dev-set
CHEMBL2380458,COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4,4.64,Dev-set
CHEMBL1760059,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c4cccc(Cl)c4,6.8,Dev-set
CHEMBL1760251,COc1ccc(cc1)[C@H]2CN(CCCN3CCCC3=O)C[C@@H]2CC(=O)Nc4cccc(Cl)c4,5.9,Dev-set
CHEMBL2180021,COc1ccc(cc1)C2(N=C(N)C(=N2)C(C)C)c3cccc(c3)c4cncnc4,4.57,Dev-set
CHEMBL2177916,COc1ccc(cc1)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncnc5,6.3,Dev-set
CHEMBL1645184,COc1ccc(cc1)C(CC(=O)N2CCN(Cc3oc4cc(C)ccc4n3)CC2)c5ccccc5,5.94,Dev-set
CHEMBL2325436,COc1ccc(cc1)C(CCCN)(c2ccccc2)c3ccccc3,5.18,Dev-set
CHEMBL2380455,COc1ccc(cc1)C2(SCC(=N2)N)c3cccc(c3)c4cccnc4,5,Dev-set
CHEMBL495073,COc1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,6.23,Dev-set
CHEMBL257517,COc1ccc(cc1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2,5.49,Dev-set
CHEMBL1090189,COc1ccc(cc1)c2oc(C)c(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)n2,5.07,Dev-set
CHEMBL2086582,COc1ccc(cc1)c2cc(NC(=O)CCCCN3CCCN(CC3)C(=O)C)[nH]n2,4.62,Dev-set
CHEMBL2180835,COc1ccc(cc1)c2cc(NC(=O)CCCN3CCCCC3)[nH]n2,5.34,Dev-set
CHEMBL2380450,COc1ccc(cc1)C2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5,5.82,Dev-set
CHEMBL2380451,COc1ccc(cc1)C2(N=C(N)n3nc(C)cc23)c4cccc(c4)c5cncnc5,5.07,Dev-set
CHEMBL242600,COc1ccc(cc1)c2nnc(SCCCN3CCc4ccc(cc4CC3)c5cc(C)on5)n2C,7.4,Dev-set
CHEMBL1898239,COc1ccc(cc1)c2noc(CSc3nnc(C)n3c4ccc(OC)cc4)n2,4.52,Dev-set
CHEMBL6,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3,3.52,Dev-set
CHEMBL1829619,COc1ccc(cn1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.55,Dev-set
CHEMBL603584,COc1ccc(cc1)C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)C,4.76,Dev-set
CHEMBL1926893,COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)cc(Cl)nc4C,6.6,Dev-set
CHEMBL2070953,COc1ccc(cc1)c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c4ccc(C)cc4)n2,4.52,Dev-set
CHEMBL2312922,COc1ccc(cc1)c2ncccc2NP(=O)(c3ccccc3)c4ccccc4,4.48,Dev-set
CHEMBL1079578,COc1ccc(cc1)C23CC2CN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)C3,6.2,Dev-set
CHEMBL1867804,COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)c(OC)c4,4.52,Dev-set
CHEMBL3220615,COc1ccc(cc1)N2C(c3ccccc3OC)C(C)(C)C2=O,4.89,Dev-set
CHEMBL3408385,COc1ccc(cc1)N2N=C(S/C/2=N\c3nc(cc(c4ccccc4)c3C#N)c5ccccc5)C(=O)C,4.75,Dev-set
CHEMBL26915,COc1ccc(cc1)n2nc(cc2c3ccc(Cl)cc3)C(F)(F)F,4.5,Dev-set
CHEMBL3330823,COc1ccc(cc1)N2C=Nc3c(csc3C2=O)c4ccccc4C,5.01,Dev-set
CHEMBL3330817,COc1ccc(cc1)N2C=Nc3c(csc3C2=O)c4ccccc4F,4,Dev-set
CHEMBL271240,COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O,4.1,Dev-set
CHEMBL493972,COc1ccc(cc1)N2C(=O)N(C3CCN(CC3)c4cc(N)ccn4)c5ncccc25,6.1,Dev-set
CHEMBL3218884,COc1ccc(cc1)n2cc3N=C(N(CC4CCCN(C4)C(C)C)C(=O)c3n2)c5ccccc5C,4.96,Dev-set
CHEMBL3596513,COc1ccc(cc1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2,4.68,Dev-set
CHEMBL1079837,COc1ccc(cc1)C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3,5.9,Dev-set
CHEMBL411118,COc1ccc(cc1)N2[C@@H]([C@H](Cc3ccc(OCCc4nc(oc4C)c5ccccc5)cc3)C2=O)C(=O)O,4.27,Dev-set
CHEMBL1808640,COc1ccc(cc1)S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL3311308,COc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(C)cc2C,4.3,Dev-set
CHEMBL1783876,COc1ccc(cc1)N2C=Nc3c(sc4nccc(NCC#C)c34)C2=O,4.51,Dev-set
CHEMBL3218911,COc1ccc(cc1)n2cc3N=C(N(C[C@H]4CCCN(C[C@H]5CCCO5)C4)C(=O)c3n2)c6cccnc6C,5.39,Dev-set
CHEMBL2336322,COc1ccc(cc1C(=O)N(C)C)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.49,Dev-set
CHEMBL2336320,COc1ccc(cc1C(=O)N)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.49,Dev-set
CHEMBL1078983,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,5.08,Dev-set
CHEMBL2336332,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CC[C@@H](O)C4)N5CCOC[C@@H]5C,5.1,Dev-set
CHEMBL2180027,COc1ccc(cc1C)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4,4.48,Dev-set
CHEMBL2312148,COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N,5.33,Dev-set
CHEMBL2440396,COc1ccc(cc1)S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c4ccccc24,4.94,Dev-set
CHEMBL1322689,COc1ccc(cc1Br)c2csc(NC(=S)NC(=O)c3cccs3)n2,5.9,Dev-set
CHEMBL1079494,COc1ccc(cc1Cl)C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3,6.1,Dev-set
CHEMBL2336327,COc1ccc(cc1CNCCO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,4.56,Dev-set
CHEMBL184461,COc1ccc(CCNCCCNC(=O)c2ccc(cc2)[N+](=O)[O-])cc1OC,6.38,Dev-set
CHEMBL3589904,COc1ccc(Cl)c(c1)c2ccc(NC(=O)c3ccnn3C)nc2N,4.52,Dev-set
CHEMBL2336333,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CCN(C)CC4)N5CCOC[C@@H]5C,4.49,Dev-set
CHEMBL2336318,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)n4ccnc4)N5CCOC[C@@H]5C,4.5,Dev-set
CHEMBL492330,COc1ccc(cc1Cl)C(=O)NC2(CCN(CC2)c3cc(N)ccn3)c4ccccc4,6.5,Dev-set
CHEMBL1381119,COc1ccc(cc1Cl)C(=O)Nc2ccccc2C(=O)O,4.89,Dev-set
CHEMBL2336319,COc1ccc(cc1C(C)O)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.49,Dev-set
CHEMBL2178741,COc1ccc(cc1NC2CCN(C)CC2)S(=O)(=O)N3CCOc4ccccc34,5,Dev-set
CHEMBL1809079,COc1ccc(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(=O)N5CCOCC5,5.89,Dev-set
CHEMBL2393423,COc1ccc(cc1OC)c2csc(N)c2C(=O)OC(C)C,5,Dev-set
CHEMBL19224,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,5.14,Dev-set
CHEMBL1809078,COc1ccc(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCOCC5,5.29,Dev-set
CHEMBL17423,COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3,5.96,Dev-set
CHEMBL2179217,COc1ccc(cc1NC2CCN(C)CC2)S(=O)(=O)n3cc(C)c4cc(Cl)ccc34,6.1,Dev-set
CHEMBL2179216,COc1ccc(cc1NC2CCN(C)CC2)S(=O)(=O)n3cc(C)c4cc(F)ccc34,6,Dev-set
CHEMBL94664,COc1ccc(cc1OC)C2CCN(CCC3CCOc4ccccc34)CC2,6.7,Dev-set
CHEMBL1671893,COc1ccc(cc1OC)C2CCN(CCN3CCOc4ccccc34)CC2,6.6,Dev-set
CHEMBL1081408,COc1ccc(cc1C(F)(F)F)C23CC2CN(CCCSc4nnc(c5ocnc5C)n4C)C3,5.9,Dev-set
CHEMBL1801204,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.52,Dev-set
CHEMBL570360,COc1ccc(CCCN2[C@@H](CN(NS(=O)(=O)C)C2=O)c3ccc(OC)cc3)cc1,4.84,Dev-set
CHEMBL583430,COc1ccc(CCCN2[C@H](CN(NS(=O)(=O)C)C2=O)c3ccc(OC)cc3)cc1,4.85,Dev-set
CHEMBL2325991,COc1ccc(cc1OC)C(C)NC(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34,4,Dev-set
CHEMBL96153,COc1ccc(cc1OC)C2CCN(CC[C@H]3CCOc4ccccc34)CC2,6.6,Dev-set
CHEMBL353985,COc1ccc(CCN(C)CCOc2ccc(NS(=O)(=O)C)cc2N)cc1OC,6,Dev-set
CHEMBL3590455,COc1ccc(CCN(C)CCOc2ccccc2)cc1,6,Dev-set
CHEMBL583254,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(cc3)C4CC4)cc1,5.08,Dev-set
CHEMBL583465,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(Cl)cc3)cc1,5.06,Dev-set
CHEMBL570815,COc1ccc(CCN2[C@H](CN(NS(=O)(=O)CC#N)C2=O)c3ccc(OC)cc3)cc1,4.48,Dev-set
CHEMBL569628,COc1ccc(CCN2[C@H](CN(NS(=O)(=O)Cc3ccccc3)C2=O)c4ccc(OC)cc4)cc1,5.36,Dev-set
CHEMBL182646,COc1ccc(CCN(C)CCCN(C(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(OC)c(OC)c3)cc1OC,7.7,Dev-set
CHEMBL554693,COc1ccc(CCN(C)CCN2CCN(C2=O)c3cccc(Cl)c3)cc1OC,5.6,Dev-set
CHEMBL572153,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(C)cc3)cc1,4.95,Dev-set
CHEMBL571041,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(cc3)C(F)(F)F)cc1,5.04,Dev-set
CHEMBL493515,COc1ccc(cc1)C(=O)N(C2CCN(CC2)c3cc(N)ccn3)c4cc(C)ccn4,5.3,Dev-set
CHEMBL1493051,COc1ccc(cc1)C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2,7.2,Dev-set
CHEMBL571952,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(OC(C)C)cc3)cc1,4.77,Dev-set
CHEMBL1760227,COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@H](C2)c4ccc(OC)cc4)cc1,7.55,Dev-set
CHEMBL571039,COc1ccc(CCN2[C@H](CN(NS(=O)(=O)CF)C2=O)c3ccc(OC)cc3)cc1,4.55,Dev-set
CHEMBL585163,COc1ccc(CCN2C(CN(NS(=O)(=O)C)C2=O)c3ccc(C)c(C)c3)cc1,4.8,Dev-set
CHEMBL569185,COc1ccc(CCN2[C@@H](CN(NS(=O)(=O)C)C2=O)c3ccc(OC)cc3)cc1,4.82,Dev-set
CHEMBL184014,COc1ccc(CCNC(C)COc2c(C)cccc2C)cc1OC,5.21,Dev-set
CHEMBL1569195,COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC,5.85,Dev-set
CHEMBL2315927,COc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.5,Dev-set
CHEMBL1834634,COc1ccc(cn1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4n[nH]c5ccc(cc45)C(F)(F)F,5.6,Dev-set
CHEMBL472,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,4.13,Dev-set
CHEMBL2312150,COc1ccc(Cl)cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2,4.7,Dev-set
CHEMBL2146861,COc1ccc(CCN2CCN(CCc3ccc(cc3)[N+](=O)[O-])CC2)cc1,8.15,Dev-set
CHEMBL2147225,COc1ccc(CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(c1)c3cnc(OC)nc3,5.2,Dev-set
CHEMBL2204244,COc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.43,Dev-set
CHEMBL2092884,COc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNc4n[nH]c5ccc(cc45)C(F)(F)F,4.49,Dev-set
CHEMBL569184,COc1ccc(CCN2[C@H](CN(NS(=O)(=O)C)C2=O)c3ccc(OC)cc3)cc1,4.57,Dev-set
CHEMBL296419,COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1,8.59,Dev-set
CHEMBL1834790,COc1ccc(cn1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4nn(C)c5ccc(cc45)C(F)(F)F,4.92,Dev-set
CHEMBL1834852,COc1ccc(cn1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4noc5ccc(cc45)C(F)(F)F,8.06,Dev-set
CHEMBL455423,COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1,6.63,Dev-set
CHEMBL557932,COc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2)cc1,6.05,Dev-set
CHEMBL1093294,COc1ncccc1[C@@H](C)c2c(CCN(C)C)sc3ccccc23,5.74,Dev-set
CHEMBL1916543,COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,3.69,Dev-set
CHEMBL1092650,COc1nccnc1CC2=C(CCN(C)C)Cc3cc(Cl)ccc23,6.64,Dev-set
CHEMBL507360,COc1nccc2C(=O)N(C)C(=Nc12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL1092597,COc1nccnc1[C@H](C)C2=C(CCN(C)C)Cc3ccccc23,5.12,Dev-set
CHEMBL485162,COc1ncccc1C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,4.68,Dev-set
CHEMBL1916544,COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,4.09,Dev-set
CHEMBL1090526,COc1nccnc1[C@H](C)C2=C(CCN(C)C)Cc3cc(F)ccc23,5.74,Dev-set
CHEMBL1092651,COc1nccnc1CC2=C(CCN(C)C)Cc3cc(F)ccc23,5.5,Dev-set
CHEMBL1088900,COc1nccnc1CC2=C(CCN(C)C)Cc3ccccc23,5.12,Dev-set
CHEMBL2041185,COc1nccnc1N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6ccc(cc6C)C(=O)O,5.85,Dev-set
CHEMBL3291422,COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc23)c1C,4.48,Dev-set
CHEMBL3109801,COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C)cc23)c1C,4.48,Dev-set
CHEMBL3109802,COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C,4.48,Dev-set
CHEMBL410832,COC1OC2(CCN(Cc3ccccc3)CC2)c4cnn(c5ccccc5)c14,9.39,Dev-set
CHEMBL225036,COCC#Cc1cc(cs1)c2n[nH]c3c2Cc4cc(CN5CCN(C)CC5)ccc34,5.28,Dev-set
CHEMBL1090176,COc1nccnc1[C@H](C)C2=C(CCN(C)C)Cc3cc(C)ccc23,5.42,Dev-set
CHEMBL2336334,COCC(C)Nc1nc(N2CCOC[C@@H]2C)c3ccc(nc3n1)c4ccc(OC)c(CO)c4,4.77,Dev-set
CHEMBL1957789,COCC(F)(F)COCc1ccc(cc1)[C@@]2(O)CCNC[C@@H]2c3ccc(cc3C)c4ccccc4CCNC(=O)C,5.01,Dev-set
CHEMBL3622175,COCc1cnc(nc1)N2CCC(CC2)[C@H]3C[C@H]3COCc4ccc(cc4F)S(=O)(=O)C,4.89,Dev-set
CHEMBL2206792,COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3OC)C(=O)Nc4ccc(C)cn4,4.48,Dev-set
CHEMBL2206791,COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3C(F)(F)F)C(=O)Nc4ccc(C)cn4,4.59,Dev-set
CHEMBL2206790,COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4,4.66,Dev-set
CHEMBL2017760,COCC(=O)NC1CCN(CC1)c2nc(C)c3cc(NC(=O)\C=C\c4ccc(Cl)cc4)ccc3n2,5.92,Dev-set
CHEMBL3706574,COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4C1C(C)C,5.84,Dev-set
CHEMBL2179671,COCc1ccc(CCN2CCC(COc3nc4ccccc4c5cn(C)cc35)CC2)cc1,7.7,Dev-set
CHEMBL3221481,COCC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(C)cn4,4.1,Dev-set
CHEMBL2164219,COCC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C,5.08,Dev-set
CHEMBL2042163,COCC1=C([C@@H](c2cc3ccccc3n2C)n4nc(cc4N1)C(F)(F)F)C(=O)N5CCC[C@H]5c6onc(C)c6,5,Dev-set
CHEMBL256472,COCc1oc2cc3CCN(CCCSc4nnc(c5cccc6nc(C)ccc56)n4C)CCc3cc2n1,4.8,Dev-set
CHEMBL1823054,COCC1CCCN1S(=O)(=O)c2ccc(cc2)c3ccc(CCN4CCC[C@H]4C)cc3,5.72,Dev-set
CHEMBL541435,COCC1[C@@H]2CC[C@H]1CN(CCN3CCN(C3=O)c4cccc(Cl)c4)C2,6,Dev-set
CHEMBL3703208,COCc1cnn(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL3319004,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4c[nH]c5cc(ccc45)C(F)(F)F)c2c1,5.74,Dev-set
CHEMBL3318992,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(Cl)c(C)cc5[nH]4)c2c1,5.85,Dev-set
CHEMBL3318997,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(C#N)c(C)cc5[nH]4)c2c1,5,Dev-set
CHEMBL3318982,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)C4C(=O)Nc5ccc(Cl)cc45)c2c1,5.32,Dev-set
CHEMBL3318983,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(ccc5[nH]4)C(F)(F)F)c2c1,6,Dev-set
CHEMBL3318995,COc1cnc2N=CC(=O)N(CCN3CCC(CC3)c4nc5cc(Cl)c(C)cc5[nH]4)c2c1,5,Dev-set
CHEMBL3318991,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(Cl)c(F)cc5[nH]4)c2c1,5.92,Dev-set
CHEMBL3318990,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(ccc5[nH]4)C#N)c2c1,5.35,Dev-set
CHEMBL3318985,COc1cnc2C=CC(=O)N(CCN3CCN(CC3)c4nc5ccccc5[nH]4)c2c1,5.15,Dev-set
CHEMBL3402187,COc1cnc2C=CC(=O)N3C[C@@](O)(CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c1c23,4.22,Dev-set
CHEMBL3290344,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)NC(=O)c4cnc(C)c(c4)C#N)c2c1,4.13,Dev-set
CHEMBL3290341,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N)c2c1,4.3,Dev-set
CHEMBL3318989,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4nc5cc(Cl)ccc5[nH]4)c2c1,6,Dev-set
CHEMBL3319003,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)c4c[nH]c5ccc(cc45)C#N)c2c1,5.7,Dev-set
CHEMBL3318998,COc1cnc2C=CC(=O)N(CCN3CCN(CC3)c4nc5cc(C#N)c(C)cc5[nH]4)c2c1,4.48,Dev-set
CHEMBL3318984,COc1cnc2C=CC(=O)N(CCN3CCN(CC3)c4nc5cc(ccc5[nH]4)C(F)(F)F)c2c1,5,Dev-set
CHEMBL2313776,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)N,4.3,Dev-set
CHEMBL3290348,COc1cnc2N=CC(=O)N(CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N)c2c1,4,Dev-set
CHEMBL458242,COc1cncc(c1)c2cc(NC(=O)C)nc(n2)n3nc(C)cc3C,4.62,Dev-set
CHEMBL3703280,COc1cncc(c1)c2ccc3O[C@H](C)C4(COC4)[C@]5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL3703282,COc1cncc(c1)c2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL3703271,COc1cncc(c1)c2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5.09,Dev-set
CHEMBL3354708,COc1cncc(c1)c2ccc3Oc4ccc(OCC(C)(C)C)cc4[C@]5(COC(=N5)N)c3c2,4.8,Dev-set
CHEMBL3703299,COc1cncc(c1)c2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5.1,Dev-set
CHEMBL2315930,COc1cnccc1[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.69,Dev-set
CHEMBL3263281,COC1COCCC1N(CCCO)[C@@H]2C[C@H]3OCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313771,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](F)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313774,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(F)(F)F,4.3,Dev-set
CHEMBL3263280,COC1COCCC1N(C)[C@@H]2C[C@H]3OCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313773,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](Cl)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL1829620,COc1cnccc1[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.09,Dev-set
CHEMBL2313779,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](O)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313762,COC1COCCC1N[C@@H]2C[C@H]3C[C@@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)N(C)C,4.3,Dev-set
CHEMBL461023,COc1cccc2cc3CN(CCCCNC(=O)C4=Cc5ccccc5CN4)CCn3c12,5.7,Dev-set
CHEMBL562722,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3,5.15,Dev-set
CHEMBL563779,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCC[C@@H]4C)cc3,5.42,Dev-set
CHEMBL495573,COc1cccc2cc3CN(CCCCN4CCn5c(cc6ccccc56)C4=O)CCn3c12,6.6,Dev-set
CHEMBL3596590,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(c5)C(C)(C)C)nc23,4.22,Dev-set
CHEMBL3596515,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncc(C)s5)nc23,4.33,Dev-set
CHEMBL550050,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCCCC4)cc3,5.32,Dev-set
CHEMBL560386,COc1cccc2c1O[C@H]([C@H](C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3,5.31,Dev-set
CHEMBL2147306,COc1ncc(cn1)c2c(C)ccc(F)c2CCNC(=O)c3ccc(OCC(F)(F)F)nc3,4.9,Dev-set
CHEMBL559878,COc1ncc(\C=C\2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1,5.1,Dev-set
CHEMBL3422963,COc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1Cl,8.38,Dev-set
CHEMBL2069410,COc1ncc(cc1F)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,4.6,Dev-set
CHEMBL560863,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCC[C@H]4C)cc3,5.54,Dev-set
CHEMBL562870,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OC4CCN(CC4)C5CCC5)cc3,4.85,Dev-set
CHEMBL2204246,COc1ncc(cc1C)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.67,Dev-set
CHEMBL550517,COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCC[C@H](C)C4)cc3,5.6,Dev-set
CHEMBL3596516,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnc(C)s5)nc23,4.75,Dev-set
CHEMBL1272016,COc1ccccc1c2oc3cccc(C(=O)N[C@@H]4CN5CCC4CC5)c3n2,6.7,Dev-set
CHEMBL1085567,COc1ccccc1CC(N2CCNCC2)c3ccc(F)cc3,4.8,Dev-set
CHEMBL2158775,COc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,5,Dev-set
CHEMBL1822859,COc1ccccc1c2ccc(OCCCN3CCCCC3)cc2,7.1,Dev-set
CHEMBL1081188,COc1ccccc1C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2,4.52,Dev-set
CHEMBL453653,COc1cccc2N=C(N(C)C(=O)c12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL390429,COc1ccccc1c2nnc(SCCCN3CCc4ccc(cc4CC3)c5cc(C)on5)n2C,7.4,Dev-set
CHEMBL3084777,COc1ccccc1c2oc3cccc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c3n2,6.4,Dev-set
CHEMBL557718,COc1cccc2c1O[C@@H]([C@@H](C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3,5.21,Dev-set
CHEMBL3596510,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ncccn5)nc23,4.22,Dev-set
CHEMBL3596514,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cnn(C)c5)nc23,4.22,Dev-set
CHEMBL3596517,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5sc(C)nc5C)nc23,4.22,Dev-set
CHEMBL3398171,COc1ccccc1c2ccc3cnc(Nc4ccc(cc4OC)[C@@]5(O)CCN(CC(=O)N)C[C@@H]5O)nn23,5,Dev-set
CHEMBL3398175,COc1ccccc1c2ccc3cnc(Nc4ccc(cc4OC)[C@H]5CCN(CCO)C[C@@H]5O)nn23,5.17,Dev-set
CHEMBL3596518,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5nsnc5Cl)nc23,4.61,Dev-set
CHEMBL3601260,COc1cccc2CCN([C@@H](c3ccccc3)c12)C(=O)CNC[C@@H](C)O,4,Dev-set
CHEMBL2415099,COc1nc(ccc1n2cnc(C)c2)c3nc4[C@@H](CCCn4n3)c5ccccc5C(F)(F)F,5,Dev-set
CHEMBL3115267,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C6COC6,4.3,Dev-set
CHEMBL3422957,COc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c(F)cnc2cc1C(F)(F)F,8.77,Dev-set
CHEMBL3353099,COc1nc(ccc1n2cnc(C)c2)c3nc(Nc4cc(ccc4F)C(F)(F)F)n(C)n3,5,Dev-set
CHEMBL3115107,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCC6CCOCC6,4.3,Dev-set
CHEMBL3115108,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCCC6CCOCC6,4.3,Dev-set
CHEMBL3115110,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCCN6CCCC6,4.3,Dev-set
CHEMBL3115111,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCCN6CCOCC6,4.3,Dev-set
CHEMBL2147210,COc1ncc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5,Dev-set
CHEMBL3115112,COC1COCCC1N[C@@H]2C[C@H]3CNC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL549636,COCC(O)CN(Cc1ccc(F)cc1)C(=O)CC2CCN(Cc3oc(cc3)c4ccc(Cl)cc4)CC2,5.96,Dev-set
CHEMBL3577938,COCC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)N(C)C(C)C,4.1,Dev-set
CHEMBL3115269,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)c6nccs6,4.3,Dev-set
CHEMBL2151164,COc1nc(Nc2cccc3c2nc(c4ccc(F)cc4)n3C)ccc1n5cnc(C)c5,5.07,Dev-set
CHEMBL3263255,COC1COCCC1N[C@@H]2C[C@H]3OCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL3115270,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)c6ncccn6,4.3,Dev-set
CHEMBL3115116,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C6CC6,4.4,Dev-set
CHEMBL2069423,COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(COCC(F)(F)F)nc4,4.8,Dev-set
CHEMBL2069421,COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,5.1,Dev-set
CHEMBL2069422,COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCCC(F)(F)F)nc4,4.9,Dev-set
CHEMBL2147303,COc1ncc(cn1)c2ccccc2C(F)(F)CNC(=O)c3ccc(COCC(F)(F)F)nc3,4.7,Dev-set
CHEMBL376488,COc1nc2ccc(Br)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45,9.7,Dev-set
CHEMBL3422966,COc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1C#N,8.8,Dev-set
CHEMBL1082489,COc1ncc(cn1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2,4.65,Dev-set
CHEMBL3422965,COc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2cc1F,8.6,Dev-set
CHEMBL3115115,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(C)C,4.3,Dev-set
CHEMBL3422952,COc1nc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c(F)cnc2cc1F,9.14,Dev-set
CHEMBL3115268,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)c6ccccc6,4.64,Dev-set
CHEMBL3115109,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCCNC(=O)C,4.3,Dev-set
CHEMBL2147221,COc1ncc(cn1)c2cccc(C)c2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5.2,Dev-set
CHEMBL2147223,COc1ncc(cn1)c2cccc(Cl)c2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5.4,Dev-set
CHEMBL2147222,COc1ncc(cn1)c2cccc(F)c2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5.1,Dev-set
CHEMBL2147304,COc1ncc(cn1)c2cccc(OC(F)F)c2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5.4,Dev-set
CHEMBL1642908,CNC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.7,Dev-set
CHEMBL2146881,CNc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.17,Dev-set
CHEMBL1080485,CNC(=O)CN1C(=O)N(C2CCN(CC2)[C@@H]3CC[C@@H](CC3)C(C)C)c4ccccc14,5.4,Dev-set
CHEMBL488437,CNC(C)c1cc(F)ccc1Oc2ccc(Cl)c(Cl)c2,5.17,Dev-set
CHEMBL2204589,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#C,5.1,Dev-set
CHEMBL2203847,CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC,5.3,Dev-set
CHEMBL1082458,CNC[C@@H](O)CCN1c2ccccc2N(c3ccccc3F)S1(=O)=O,4.52,Dev-set
CHEMBL1642906,CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.79,Dev-set
CHEMBL2029729,CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4,Dev-set
CHEMBL2152252,CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F,4.76,Dev-set
CHEMBL590791,CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c2cc(CC3=CNC(=O)c4cc(Cl)c(Cl)n34)ccc2F,4.96,Dev-set
CHEMBL2029737,CNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c3C[C@@H](CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL2164203,CNC(=O)N(Cc1ccsc1)C2CCN(CC2)[C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C,5.8,Dev-set
CHEMBL2029724,CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c3CC(CCc3n2C)C4CCOCC4,4.48,Dev-set
CHEMBL1241912,CNC(=O)c1ncn2c1COc3c(CCN4CCN(CC4)c5cccc6nc(C)ccc56)cccc23,5.8,Dev-set
CHEMBL391487,CNC(=O)CN1C(=O)N(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c4ccccc14,7.3,Dev-set
CHEMBL2203841,CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1c4cnn(C)c4,4.6,Dev-set
CHEMBL478012,CNC(=O)c1c(NCCC2CCCC2)nc(nc1OCC3CCN(C)CC3)C#N,6.44,Dev-set
CHEMBL2336323,CNC(=O)c1cc(ccc1OC(F)F)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.62,Dev-set
CHEMBL1083429,CNC[C@@H](O)CCN1c2ccccc2N(c3c(F)cccc3F)S1(=O)=O,4.7,Dev-set
CHEMBL469169,CNC(=O)c1cccc(NC(=O)N2CCC(CC2)Oc3ccccc3Cl)c1,4,Dev-set
CHEMBL2031881,CNC(=O)c1ccc(c(F)c1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,5.43,Dev-set
CHEMBL3589894,CNC(=O)c1ccc(c(N)n1)c2cc(Cl)cc(Cl)c2Cl,4.52,Dev-set
CHEMBL477600,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCCO)C#N,4.52,Dev-set
CHEMBL478462,CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(nc1OCC4CCN(C)CC4)C#N,5.84,Dev-set
CHEMBL527094,CNC(C)c1ccc(OC)cc1Oc2ccc(Cl)c(Cl)c2,6.11,Dev-set
CHEMBL444203,CNC(C)c1cc(F)ccc1Oc2ccc(Cl)cc2,5.28,Dev-set
CHEMBL2203848,CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC,4.8,Dev-set
CHEMBL461631,CNC(C)c1ccc(Cl)cc1Oc2ccc(C)cc2,5.43,Dev-set
CHEMBL1083409,CNC[C@@H](O)CCN1c2ccccc2N(c3ccccc3)S1(=O)=O,5.1,Dev-set
CHEMBL487221,CNC(C)c1ccccc1Oc2ccc(Cl)c(Cl)c2,5.41,Dev-set
CHEMBL513629,CNC(C)c1ccc(Cl)cc1Oc2ccc(C)c(C)c2,5.61,Dev-set
CHEMBL1083118,CNC[C@@H](O)CCN1c2ccccc2N(c3cc(F)ccc3F)S1(=O)=O,4.89,Dev-set
CHEMBL472252,Cn1cnc(c1)c2ccc(N)c(NC(=O)c3ccc(nc3)N4CCC5(CCNC5)CC4)c2,5,Dev-set
CHEMBL597032,Cn1cnc(c1)C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]3C[C@@H]4CN(CCC(F)(F)F)C[C@@H]4C3,5.3,Dev-set
CHEMBL560750,Cn1cnc(c1)C(=O)N(C[C@@H]2[C@H]3CN(CC4CC4)C[C@@H]23)Cc5cccc(OC(F)(F)F)c5,6.28,Dev-set
CHEMBL3286738,Cn1cnc(c1)c2ccc(N)c(NC(=O)c3ccc(nc3)N4CCC5(CC4)CNC(=O)O5)c2,5,Dev-set
CHEMBL601202,Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25,6,Dev-set
CHEMBL1808634,Cn1cnc(c1)S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL596700,Cn1cnc(c1)C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]3C[C@H]4CNC[C@H]4C3,4.88,Dev-set
CHEMBL48278,Cn1cnc2c(NC3CCCC3)ncnc12,5.85,Dev-set
CHEMBL251142,CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(=O)C)c5ccccc5)CCC1=O,5.02,Dev-set
CHEMBL390353,CN1CCN(CCc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)CC1,5.23,Dev-set
CHEMBL1269848,CN1CCN(CCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F)CC1,6,Dev-set
CHEMBL205285,CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c4ccc(cc4)C#N)C(=O)Nc5ccc(F)c(c5)C(F)(F)F)CC1,7.28,Dev-set
CHEMBL209964,CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c4ccc5c(N)noc5c4)C(=O)Nc6ccc(F)c(c6)C(F)(F)F)CC1,6.16,Dev-set
CHEMBL175845,CN1CCN(CCCn2nc(C3=C(C(=O)NC3=O)c4cn(c5ccc6ccccc6c5)c7ccccc47)c8ccccc28)CC1,6.5,Dev-set
CHEMBL2022501,CN1CCN(CCCNc2oc(nn2)c3ccc(NC(=O)c4ccccc4F)cc3)CC1,4.2,Dev-set
CHEMBL571221,CN1CCN(CCN2CCN(C2=O)c3cccc(Cl)c3)CC1,5.4,Dev-set
CHEMBL2158294,Cn1cnc(CC(=O)N2CCC(CC2)c3ccc(NC(=O)c4nc(c[nH]4)C#N)c(c3)C5=CCCCC5)c1,5,Dev-set
CHEMBL3099961,CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(F)ccc4O3,4.88,Dev-set
CHEMBL3115097,CNC(=O)N1C[C@@H]2C[C@H](C[C@@]2(C1)C(=O)N3CCc4ncc(cc4C3)C(F)(F)F)NC5CCOCC5OC,4.3,Dev-set
CHEMBL574181,CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc23,4.65,Dev-set
CHEMBL3099942,CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,5.34,Dev-set
CHEMBL453630,CNC(C)c1cc(ccc1Oc2ccc(Cl)c(Cl)c2)C(F)(F)F,5.52,Dev-set
CHEMBL1255786,CNC(=O)OCC[N+](C)(C)C,4.45,Dev-set
CHEMBL2069513,CNC(=O)N1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,6.62,Dev-set
CHEMBL453631,CNC(C)c1cc(C)ccc1Oc2ccc(Cl)c(Cl)c2,5.57,Dev-set
CHEMBL563220,Cn1cnc(c1)C(=O)N(C[C@@H]2[C@H]3CN(CC4CCCC4)C[C@@H]23)Cc5cccc(OC(F)(F)F)c5,6.34,Dev-set
CHEMBL560289,Cn1cnc(c1)C(=O)N(C[C@@H]2[C@H]3CNC[C@@H]23)Cc4ccc(F)c(Cl)c4,4.84,Dev-set
CHEMBL607982,Cn1cnc(c1)C(=O)N(Cc2ccc(F)c(c2)C(F)(F)F)[C@@H]3C[C@H]4CNC[C@H]4C3,5.3,Dev-set
CHEMBL596699,Cn1cnc(c1)C(=O)N(Cc2ccc(F)c(c2)C(F)(F)F)[C@H]3C[C@H]4CNC[C@H]4C3,5.36,Dev-set
CHEMBL599060,Cn1cnc(c1)C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]4C[C@H]5CNC[C@H]5C4,5.3,Dev-set
CHEMBL563761,Cn1cnc(c1)C(=O)N(Cc2cccc(Cl)c2)[C@@H]3CC[C@H](N)CC3,4.18,Dev-set
CHEMBL605744,Cn1cnc(c1)C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]3C[C@@H]4CN(CC(C)(C)O)C[C@@H]4C3,5.4,Dev-set
CHEMBL597033,Cn1cnc(c1)C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]3C[C@@H]4CN(CC(O)c5ccccc5)C[C@@H]4C3,6.8,Dev-set
CHEMBL2313778,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](O)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313769,COC1COCCC1N[C@@H]2C[C@H]3CC(F)(F)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2314053,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(Br)cc5C4,4.69,Dev-set
CHEMBL2313767,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(cc5C4)C#N,4.47,Dev-set
CHEMBL3115101,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OC,4.3,Dev-set
CHEMBL3115096,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)N,4.3,Dev-set
CHEMBL2313786,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(OC)cc5C4,4.33,Dev-set
CHEMBL3115099,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)NCc6ccccc6,4.3,Dev-set
CHEMBL2313784,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2314054,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(cc5C4)C(F)(F)F,4.56,Dev-set
CHEMBL2314050,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(OC(C)C)cc5C4,4.33,Dev-set
CHEMBL2313785,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)[N+](=O)[O-],4.3,Dev-set
CHEMBL2313775,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(F)(F)F,4.3,Dev-set
CHEMBL2313763,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)N(C)C,4.3,Dev-set
CHEMBL2313772,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](Cl)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2313770,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](F)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL3115098,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)NC(C)C,4.3,Dev-set
CHEMBL3115274,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)C#CC6CC6,4.3,Dev-set
CHEMBL3115273,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)\C=C\C(C)(C)C,4.3,Dev-set
CHEMBL2314065,COC1COCCC1N[C@@H]2C[C@H]3CCCC[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.39,Dev-set
CHEMBL3115271,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)C,4.3,Dev-set
CHEMBL3290346,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)NCc4cnc(C)c(n4)C#N)c2c1,4.16,Dev-set
CHEMBL3290345,COc1cnc2C=CC(=O)N(CCN3CCC(CC3)NCc4cnc(OC)c(c4)C#N)c2c1,4.92,Dev-set
CHEMBL3115272,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)\C=C\c6ccccc6,4.62,Dev-set
CHEMBL2313777,COC1COCCC1N[C@@H]2C[C@H]3C[C@H](C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)N,4.3,Dev-set
CHEMBL3115102,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)Oc6ccccc6,4.3,Dev-set
CHEMBL3115104,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCC(C)(C)C,4.3,Dev-set
CHEMBL3115105,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCC(C)C,4.3,Dev-set
CHEMBL3115103,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)OCc6ccccc6,4.3,Dev-set
CHEMBL3115100,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)\C(=N/C#N)\N,4.3,Dev-set
CHEMBL2313781,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncccc5C4,4.3,Dev-set
CHEMBL3115275,COC1COCCC1N[C@@H]2C[C@H]3CN(C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F)C(=O)CCc6ccccc6,4.3,Dev-set
CHEMBL3115113,COC1COCCC1N[C@@H]2C[C@H]3CN(C)C[C@]3(C2)C(=O)N4CCc5ncc(cc5C4)C(F)(F)F,4.3,Dev-set
CHEMBL2010834,CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1,5.68,Dev-set
CHEMBL455428,CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F,4.8,Dev-set
CHEMBL478013,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC4CCN(CC4)C(C)C)C#N,6.27,Dev-set
CHEMBL514042,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC4CCN(CCO)CC4)C#N,6.05,Dev-set
CHEMBL508129,CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,4.52,Dev-set
CHEMBL2336325,CNC(=O)c1cccc(c1)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.32,Dev-set
CHEMBL3417770,CNC(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)[C@@]3(CCC4(CCNCC4)C3)C(=O)NO)cc1,4.52,Dev-set
CHEMBL455651,CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1F,4.72,Dev-set
CHEMBL515025,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC4CCN(C)CC4)C#N,6.15,Dev-set
CHEMBL478436,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC4CCN(CC4)C(=O)C)C#N,4.52,Dev-set
CHEMBL2336321,CNC(=O)c1cc(ccc1OC)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,4.49,Dev-set
CHEMBL442924,CNC(=O)c1cc2cc(ccc2[nH]1)C3(Cc4ccccc4)CCNC3,5,Dev-set
CHEMBL476130,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCC4CCNCC4)C#N,5.63,Dev-set
CHEMBL478011,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OCCC4CCN(C)CC4)C#N,6.38,Dev-set
CHEMBL513921,CNC(=O)c1c(NCC2CCC3(CC2)OCCO3)nc(nc1OCC4CCN(C)CC4)C#N,5.24,Dev-set
CHEMBL478224,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(nc1OC4CC(C)(C)NC(C)(C)C4)C#N,5.3,Dev-set
CHEMBL3263286,CNC(=O)c1cccc(c1)C2CCN(CC2)[C@@H]3C[C@H]4OCC[C@]4(C3)C(=O)N5COc6ccc(cc6C5)C(F)(F)F,5.51,Dev-set
CHEMBL1760235,COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)N(C)c4cccc(Cl)c4,7.54,Dev-set
CHEMBL2313768,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(OC(F)(F)F)cc5C4,5.13,Dev-set
CHEMBL3582294,CNC(=O)c1ccc(cc1F)c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2,4.03,Dev-set
CHEMBL3417761,CNC(=O)c1ccc(COc2ccc(cc2)S(=O)(=O)C3(CCC4(CCNCC4)C3)C(=O)NO)cc1,4,Dev-set
CHEMBL2314051,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(F)cc5C4,4.63,Dev-set
CHEMBL2313782,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(Cl)cc5C4,4.48,Dev-set
CHEMBL2313783,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ncc(Br)cc5C4,4.31,Dev-set
CHEMBL2314052,COC1COCCC1N[C@@H]2C[C@H]3CCC[C@]3(C2)C(=O)N4CCc5ccc(Cl)cc5C4,4.37,Dev-set
CHEMBL2031883,CNC(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCC[C@H]4C)CCc3c2,4.77,Dev-set
CHEMBL2031868,CNC(=O)c1ccc(cc1)c2ccc3C(=O)N(CCN4CCCC4)CCc3c2,4.54,Dev-set
CHEMBL3417769,CNC(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)[C@]3(CCC4(CCNCC4)C3)C(=O)NO)cc1,4,Dev-set
CHEMBL3417751,CNC(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)C3(CCC4(CCNCC4)C3)C(=O)NO)cc1,4,Dev-set
CHEMBL1477326,CNC(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1,5.1,Dev-set
CHEMBL453655,CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1,4.92,Dev-set
CHEMBL551413,CNC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,4,Dev-set
CHEMBL2041178,CNC(=O)c1ccc(cc1)c2ccc(cc2)N3C(=O)N(c4cc(OC)ncn4)C5(CCN(Cc6ncccc6C)CC5)C3=O,5.07,Dev-set
CHEMBL2335279,COc1cccc2nc(ccc12)C#Cc3ccccc3,4.21,Dev-set
CHEMBL476312,CS(=O)(=O)N(Cc1ccccc1c2ccccc2)[C@H]3CCNC3,5.6,Dev-set
CHEMBL2158227,CS(=O)(=O)CCN1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL1837041,CS(=O)(=O)N1Cc2cc(Cl)ccc2n3c(C1)nnc3C4CCN(CC4)c5ccccn5,4.51,Dev-set
CHEMBL568350,CS(=O)(=O)N(Cc1ccc2ccccc2c1)C3CCNCC3,5.5,Dev-set
CHEMBL2030449,CS(=O)(=O)Cc1cc(nc(n1)c2ccc(NS(=O)(=O)C)cc2)N3CCOCC3,4.54,Dev-set
CHEMBL2030448,CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CC5CCC(C4)O5,4.49,Dev-set
CHEMBL2030436,CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4,4.49,Dev-set
CHEMBL2030445,CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]cnc3c2)N4CCOCC4,4.49,Dev-set
CHEMBL2030451,CS(=O)(=O)Cc1cc(nc(n1)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)N4CCOCC4,4,Dev-set
CHEMBL566576,CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@@H]3CCNC3,5.4,Dev-set
CHEMBL1172998,CS(=O)(=O)c1ccc(OCC(F)(F)F)c(c1)C(=O)N2CCN(CC2)c3ccc(cc3F)C#N,5.7,Dev-set
CHEMBL1771100,CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C3CCN(CC3)c4ncc(Cl)cn4)nc1,4.72,Dev-set
CHEMBL2208405,CS(=O)(=O)N(CC(=O)NCC1CC1)c2cc(ccc2Cl)C(F)(F)F,5,Dev-set
CHEMBL1834650,CS(=O)(=O)N[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,4.64,Dev-set
CHEMBL567943,CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@H]3CCNC3,5,Dev-set
CHEMBL554,CS(=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2,6,Dev-set
CHEMBL2030450,CS(=O)(=O)Cc1cc(nc(NC(=O)c2oncc2)n1)N3CCOCC3,4.48,Dev-set
CHEMBL2165065,F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,3.7,Dev-set
CHEMBL205872,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c3c(F)n(C)c(=O)cc3,4,Dev-set
CHEMBL3290353,F[C@H]1CN(CCN2C(=O)C=Cc3ncc(F)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,4,Dev-set
CHEMBL2165068,F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,3.91,Dev-set
CHEMBL497877,F[C@@H]1CCNC[C@H]1c2c([nH]c3ccccc23)c4ccccc4,6,Dev-set
CHEMBL474421,F[C@@H]1CN(C[C@@H]1F)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4,4.27,Dev-set
CHEMBL2165064,F[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,3.7,Dev-set
CHEMBL3290354,F[C@@H]1CN(CCN2C(=O)C=Cc3ncc(F)cc23)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4,4,Dev-set
CHEMBL2029359,CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4,4.49,Dev-set
CHEMBL375442,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@H](CC2CC2)c3nc(no3)-c4ccc(cc4)S(=O)(=O)C,4,Dev-set
CHEMBL1258391,CS(=O)(=O)Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)cc1,8.18,Dev-set
CHEMBL2030442,CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4,4.48,Dev-set
CHEMBL245545,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)C2CCC(CC2)N(C)C(=O)C,4.05,Dev-set
CHEMBL2165066,F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,3.77,Dev-set
CHEMBL395213,F[C@H]1CCN(C1)C(=O)[C@@H](N)C2CCC(CC2)NS(=O)(=O)c(c3F)ccc(F)c3,4.3,Dev-set
CHEMBL206383,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c3ccc(=O)n(C)c3,4,Dev-set
CHEMBL227134,CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(=O)(=O)C)cc2)c3ccc(c4nonc34)[N+](=O)[O-])cc1,8.52,Dev-set
CHEMBL594615,CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1,7.9,Dev-set
CHEMBL495328,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc3ccccc3O)cc1,6.08,Dev-set
CHEMBL390300,CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(=O)(=O)C)cc2)C(=O)c3ccc4c(c3)C(=O)OC45c6ccc(O)cc6Oc7cc(O)ccc57)cc1,6,Dev-set
CHEMBL495114,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc3ccccc3F)cc1,5.92,Dev-set
CHEMBL493078,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc3ccc(F)c(F)c3F)cc1,5.77,Dev-set
CHEMBL375516,CS(=O)(=O)Nc1ccc(CCN(CCCCCCNC(=O)c2ccc3c(c2)C(=O)OC34c5ccc(O)cc5Cc6cc(O)ccc46)CCOc7ccc(NS(=O)(=O)C)cc7)cc1,7.8,Dev-set
CHEMBL493087,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc3ccccc3)cc1,6.37,Dev-set
CHEMBL3688389,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c3ccc(Cl)cc3)cc1,6.3,Dev-set
CHEMBL492438,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1,6.14,Dev-set
CHEMBL493053,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(F)c2)cc1,5.72,Dev-set
CHEMBL492846,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2)cc1,5.86,Dev-set
CHEMBL523671,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(F)c2)cc1,5.79,Dev-set
CHEMBL596046,CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1,6.5,Dev-set
CHEMBL1803004,CS(=O)(=O)Nc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4ccccc4,6.54,Dev-set
CHEMBL477015,CS(=O)(=O)Nc1ccc2OC3(CCN(CC3)[C@@H]4CCc5cc(ccc5C4)C#N)C[C@@H](O)c2c1,7.67,Dev-set
CHEMBL493712,CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc3cccc(O)c3)cc1,6.11,Dev-set
CHEMBL484931,CS(=O)(=O)c1ccc(cn1)c2cccc(c2)N3C=C(C(=O)NC4CC4)C(=O)c5cccnc35,4.87,Dev-set
CHEMBL3338194,CS(=O)(=O)c1ccc(N2C=C(Cl)C(=CC2=O)OC3CCN(CC3)c4ncc(Cl)cn4)c(F)c1,5.85,Dev-set
CHEMBL3355630,CS(=O)(=O)c1cccc(c1)c2ccc3ncc(c4ccc(cc4)C(=O)N5CCC(O)C5)n3n2,4.48,Dev-set
CHEMBL3699575,CS(=O)(=O)c1ccc2c(c1)nc(n2Cc3ccccc3)C(F)(F)F,4.52,Dev-set
CHEMBL497999,CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N3CCN(CC3)c4ccc(cc4F)C#N,6.22,Dev-set
CHEMBL2207671,CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.2,Dev-set
CHEMBL2164443,CS(=O)(=O)c1ccc(cc1F)C(CC2CCCC2)C(=O)Nc3nccs3,4.64,Dev-set
CHEMBL2146862,CS(=O)(=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+](=O)[O-])CC2)cc1,6.82,Dev-set
CHEMBL2048028,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c4ccc5ccoc5c4)C(=O)O)c1,4.7,Dev-set
CHEMBL3289801,CS(=O)(=O)c1ccc2nc(N)n(CC(O)c3cccc(Cl)c3Cl)c2c1,4.48,Dev-set
CHEMBL1808626,CS(=O)(=O)N1Cc2ccc(\C=C\C(=O)NO)cc2C1,4.52,Dev-set
CHEMBL1824036,CS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4.3,Dev-set
CHEMBL2158290,CS(=O)(=O)CC(=O)N1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL3261927,CS(=O)(=O)c1cccc(c1)c2ccc(C[C@H](NC(=O)C3(N)CCOCC3)C#N)cc2,4.48,Dev-set
CHEMBL2070947,CS(=O)(=O)c1ccc2nc(sc2c1)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,4,Dev-set
CHEMBL1362952,CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13,6,Dev-set
CHEMBL498048,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(Cl)ccc23)c4ccccc4,5.9,Dev-set
CHEMBL497064,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)C(=O)Nc4ccccc4,6,Dev-set
CHEMBL523245,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4ccc(F)cc4,5.8,Dev-set
CHEMBL496860,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4ccc5ccccc5c4,6.3,Dev-set
CHEMBL496687,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4cccc5ccccc45,7,Dev-set
CHEMBL523760,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4cccnc4,5.6,Dev-set
CHEMBL497054,F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(F)ccc23)c4ccsc4,5.8,Dev-set
CHEMBL496852,F[C@@H]1CCNC[C@H]1c2c([nH]c3ccc(Cl)cc23)c4ccccc4,5.2,Dev-set
CHEMBL129583,CS(=O)(=O)Nc1ccc2OC3(CCN(CCc4ccc5nonc5c4)CC3)CC(=O)c2c1,8.1,Dev-set
CHEMBL3355638,CS(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5,6.4,Dev-set
CHEMBL382848,CS(=O)(=O)NCC1CC2(NC1CCC2NCc3cc(OC(F)(F)F)ccc3OC4CC4)c5ccc(F)cc5,6.4,Dev-set
CHEMBL52627,CS(=O)(=O)Nc1ccc2OC3(CCN(CC3)C4CCc5cc(ccc5C4)C#N)CC(O)c2c1,7.68,Dev-set
CHEMBL3355629,CS(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C,5.4,Dev-set
CHEMBL553395,CSc1ccccc1C(=O)N(C2CCCCC2)[C@H]3CCNC3,5.64,Dev-set
CHEMBL3355624,CS(=O)c1cccc(c1)c2ccc3ncc(c4ccc(cc4)S(=O)(=O)C)n3n2,5.4,Dev-set
CHEMBL2325736,CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4.1,Dev-set
CHEMBL498729,F[C@@H]1CCNC[C@H]1c2c([nH]c3c(F)cccc23)c4ccccc4,5.5,Dev-set
CHEMBL1761520,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCN(C)C)c1,6.7,Dev-set
CHEMBL1761519,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)cc(OCCOC)c1,6.1,Dev-set
CHEMBL1795901,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccccc4)cc(OCCOC)c1,5.1,Dev-set
CHEMBL1795902,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4cccnc4)cc(OCCOC)c1,4.5,Dev-set
CHEMBL1910292,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(F)c(F)c4)cc(OCCOC)c1,5.35,Dev-set
CHEMBL1910286,COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccccc4)cc(OCCOC)c1,5.3,Dev-set
CHEMBL1910294,COCCCc1cc(CN(C2CC2)C(=O)C3CNCCC3(O)c4ccc(F)c(F)c4)cc(OCCOC)c1,5.3,Dev-set
CHEMBL1795910,COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1,4.55,Dev-set
CHEMBL564059,CSc1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL2158625,CSc1nc(c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c4c(c[nH]c4n1)C#N,5.44,Dev-set
CHEMBL3220543,CSc1nc(ccc1C(=O)NC23CC4CC(CC(C4)C2)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(=O)O,4.52,Dev-set
CHEMBL2204267,CSc1ncc(s1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.22,Dev-set
CHEMBL502288,CSc1ncccc1C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,5.11,Dev-set
CHEMBL1236391,CSc1nn(c2ccccc2)c3cc(NC(=O)C4CCNCC4)ccc13,5.09,Dev-set
CHEMBL1091919,CSc1nn2c3CCCCc3c(C)nc2c1S(=O)(=O)c4ccccc4,5.08,Dev-set
CHEMBL523585,F[C@@H]1CCNC[C@H]1c2c([nH]c3c(Cl)cccc23)c4ccccc4,5.7,Dev-set
CHEMBL3581788,FC(F)(F)c1cc(ccn1)C(=O)NCCCNc2nc3ccccc3[nH]2,4.65,Dev-set
CHEMBL203961,FC(F)(F)c1cc(cc(c1)C(F)(F)F)C2CCN(C2=O)[C@@]3(CC[C@H](CC3)N4CCN(C(=O)C4)c5ccccc5)c6ccccc6,5.7,Dev-set
CHEMBL381362,FC(F)(F)c1cc(cc(c1)C(F)(F)F)C2CCCN(C2=O)[C@@]3(CC[C@H](CC3)N4CCC5(CCOC5)CC4)c6ccccc6,6.1,Dev-set
CHEMBL1924014,FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc2cc(Cl)cnc2Oc3ccc(cc3)C(=O)NCCN4CCCCC4,5.3,Dev-set
CHEMBL398711,FC(F)(F)C(=O)NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12,6.8,Dev-set
CHEMBL252816,FC(F)(F)C(=O)NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,7,Dev-set
CHEMBL2441416,FC(F)(F)c1cc(ccc1CC(=O)N2CCN(CCc3ccc4C(=O)OCc4c3)CC2)n5cnnn5,5.16,Dev-set
CHEMBL1256740,FC(F)(F)c1cc(C(F)(F)F)cc(c1)CO[C@@H](CCCN2)[C@@H]2c3ccccc3,5.05,Dev-set
CHEMBL203169,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c(c3CO)cn(C)c(=O)c3,4,Dev-set
CHEMBL195755,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c(ccc3)cc3C(=O)O,4,Dev-set
CHEMBL370072,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c(ccc3)cc3-c4nc(O)on4,4.6,Dev-set
CHEMBL195378,F[C@H]1CCN(C1)C(=O)[C@@H](N)[C@@H](C)c2ccc(cc2)-c(ccc3)cc3-c4nn[nH]n4,4.23,Dev-set
CHEMBL202439,FC(F)(F)c1cc(cc(c1)C(F)(F)F)C2CCN(C2=O)[C@@]3(CC[C@H](CC3)N4CCC5(CCOC5)CC4)c6ccccc6,6.5,Dev-set
CHEMBL2441412,FC(F)(F)c1cc(CC(=O)N2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1n5cnnn5,5.29,Dev-set
CHEMBL3608757,F[C@H]1CN(CCN2C(=O)C=Cc3ncc(Oc4cccnc4)cc23)CC[C@H]1NCc5ccc6OCC(=O)Nc6n5,4.12,Dev-set
CHEMBL380651,FC(F)(F)c1cc(cc(c1)C(F)(F)F)C2CCCN(C2=O)[C@@]3(CC[C@H](CC3)N4CCN(C(=O)C4)c5ccccc5)c6ccccc6,5.2,Dev-set
CHEMBL3608756,F[C@H]1CN(CCN2C(=O)C=Cc3ncc(Oc4ccon4)cc23)CC[C@H]1NCc5ccc6OCC(=O)Nc6n5,4,Dev-set
CHEMBL541196,CSc1ccccc1C(=O)N(C2CCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL549510,CSc1ccccc1C(=O)N(C2CCCC2)[C@H]3CCNC3,4.73,Dev-set
CHEMBL3261920,CSc1cc(ccc1C#N)c2ccc(C[C@H](NC(=O)[C@@H]3CCCCN3)C#N)cc2,5.57,Dev-set
CHEMBL2146880,CSc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.34,Dev-set
CHEMBL1991112,CSC(=S)N\N=C\c1ccc(Br)cc1,6.5,Dev-set
CHEMBL2325735,CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL450714,CSc1ccc(Oc2ccccc2CN(C)C)cc1,5.52,Dev-set
CHEMBL557660,CSc1ccccc1C(=O)N([C@H]2CCNC2)c3ccccc3,4.7,Dev-set
CHEMBL1416899,FC(F)(F)C1(NS(=O)(=O)c2ccccc2)N=C3SCCN3C1=O,5.6,Dev-set
CHEMBL1824032,FC(F)(F)C(=O)Nc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL2387464,F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2,5.3,Dev-set
CHEMBL1222969,FC(F)(F)C1(CCC1)c2nnc(s2)c3nn(c4ccc(Cl)cc4Cl)c(c3Cn5cncn5)c6ccc(Cl)cc6,5,Dev-set
CHEMBL2203846,CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1c3cnn(C)c3,5.1,Dev-set
CHEMBL485547,CSc1ccc(cc1)c2cccc(c2)N3C=C(C(=O)NC(C)C)C(=O)c4cccnc34,6.02,Dev-set
CHEMBL1201102,FC(F)(F)c(c1)ccc(c12)Sc3c(cccc3)N2CCCN(C)C,5.1,Dev-set
CHEMBL497878,F[C@@H]1CCNC[C@H]1c2c([nH]c3ccc(F)cc23)c4ccccc4,5.2,Dev-set
CHEMBL3650852,COc1cnc(cn1)C(=O)Nc2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL1729,COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC,8.17,Dev-set
CHEMBL485389,COc1cccc2C(=O)N(C(=Nc12)C)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL3650847,COc1cnc(cn1)C(=O)Nc2ccc3OC(C)(C)C4(COC4)[C@]5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL2147317,COc1cnc(cn1)c2cccc(F)c2C(F)(F)CNC(=O)c3ccc(COCC(F)(F)F)nc3,4.7,Dev-set
CHEMBL3650824,COc1cnc(cn1)C(=O)Nc2ccc3OCC4(CC4)C5(COC(=N5)N)c3c2,5,Dev-set
CHEMBL3650850,COc1cnc(cn1)C(=O)Nc2ccc3OC(C)(C)C4(CC4)[C@]5(COC(=N5)N)c3c2,4.68,Dev-set
CHEMBL2147308,COc1cnc(cn1)c2c(F)ccc(F)c2CCNC(=O)c3ccc(COCC(F)(F)F)nc3,4.7,Dev-set
CHEMBL1091792,COc1cccc(n1)C(C)c2c(CCN(C)C)sc3ccccc23,5.3,Dev-set
CHEMBL1209158,COc1cccc(F)c1OC2CN(Cc3cnn(c3C)c4ccccc4)C2,6,Dev-set
CHEMBL2164037,COc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc4ccc(OC(F)(F)F)cc4)c12,5.44,Dev-set
CHEMBL2315928,COc1cccc(n1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.87,Dev-set
CHEMBL453892,COc1cccc2C(=O)N(C)C(=Nc12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL3415610,COc1cccc2[nH]c(cc12)c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(=O)N,4.7,Dev-set
CHEMBL2204247,COc1cccc(n1)[C@@]2(O)CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.76,Dev-set
CHEMBL477152,COc1cccc2C(=O)N(C(=Nc12)C)c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL2147307,COc1cnc(cn1)c2c(C)ccc(F)c2CCNC(=O)c3ccc(COCC(F)(F)F)nc3,4.7,Dev-set
CHEMBL568138,COc1cnc2c(NCc3nnc4ccc(nn34)c5cc(F)cc(F)c5)ccnc2c1,6.7,Dev-set
CHEMBL3355578,COc1cnc2C=CC(=O)N(C[C@@H](N)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL1938952,COc1ccncc1C(=O)NC(=O)Nc2ccc(c3ccccc3)c(c2)C(F)(F)F,5,Dev-set
CHEMBL2069427,COc1cnc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(COCC(F)(F)F)nc4,4.9,Dev-set
CHEMBL3290351,COc1cnc2C=CC(=O)N(CCN3CC[C@@H](NCc4cnc(C)c(c4)C#N)[C@@H](F)C3)c2c1,4.05,Dev-set
CHEMBL3290356,COc1cnc2C=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](F)C3)c2c1,4,Dev-set
CHEMBL3291427,COc1cnc2c(cn(Cc3ncnc(OC)c3C)c2c1)C(=O)NCCO,4.48,Dev-set
CHEMBL566685,COc1cnc2c(NCc3nnc4ccc(nn34)c5cc(C)ns5)ccnc2c1,5.8,Dev-set
CHEMBL3604426,COc1ccnc(c1)c2nnc3CN([C@@H](C)Cn23)C(=O)c4cccc(Cl)c4Cl,5,Dev-set
CHEMBL554506,COC1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(CCN4CCC[C@H]4C)cc3,5.7,Dev-set
CHEMBL1801191,COC1CN(C1)c2nnc(C)c3c(C)n(nc23)c4ccc(Cl)cc4OC(F)(F)F,5.4,Dev-set
CHEMBL3703266,COc1ccnc(c1)c2ccc3OC(C)(C)C4(COC4)C5(COC(=N5)N)c3c2,5.01,Dev-set
CHEMBL2443262,COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4,5.21,Dev-set
CHEMBL337301,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12,4.1,Dev-set
CHEMBL1762810,COC1CCN(Cc2csc(n2)c3cn(CC4CCOCC4)c5c(Cl)cccc35)CC1,5.8,Dev-set
CHEMBL1819257,COc1ccncc1c2[nH]c3ccccc3c2CCNCc4ccc(\C=C\C(=O)NO)cc4,5.07,Dev-set
CHEMBL217400,COc1cccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)c1,7.98,Dev-set
CHEMBL197243,COc1cccc(CN2CCCCCCC2)c1OCc3csc(n3)c4ccccc4,6.74,Dev-set
CHEMBL1836147,COc1cccc(CN2CCC(CNC(=O)c3cc(OC)cc(OC)c3)(CC2)C#N)c1,5.82,Dev-set
CHEMBL563926,COc1cccc(CCN(C)CCN2CCN(C2=O)c3cccc(Cl)c3)c1,6.2,Dev-set
CHEMBL197304,COc1cccc(CN2CCCCCCC2)c1OCc3csc(n3)c4ccc(Cl)cc4,7.4,Dev-set
CHEMBL1808641,COc1cccc(c1)S(=O)(=O)N2Cc3ccc(\C=C\C(=O)NO)cc3C2,4.52,Dev-set
CHEMBL2393431,COc1cccc(COC(=O)c2c(N)scc2c3ccc(OC)c(OC)c3)c1,6,Dev-set
CHEMBL2326480,COc1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1,5.18,Dev-set
CHEMBL549639,COc1cccc2OC(C(C)S(=O)(=O)c12)c3ccc(OCCCN4CCCC4)cc3,5.2,Dev-set
CHEMBL549377,COc1ccccc1[C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(CC3)(C(=O)N4CCCC4)c5ccccc5)C(C)(C)C2,5,Dev-set
CHEMBL520629,COc1cccc2N=C(C)N(C(=O)c12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5,Dev-set
CHEMBL477990,COc1cccc2N=C(C)N(C(=O)c12)c3ccc(OCCCN4CCCC4)cc3,5,Dev-set
CHEMBL3596509,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccncc5)nc23,5.66,Dev-set
CHEMBL1836256,COc1cccc(CN2CCC(CNC(=O)c3cc(CC(C)C)n(n3)c4ccccc4)(CC2)C#N)c1,5.82,Dev-set
CHEMBL2335285,COc1cccc2nc(ccc12)C#Cc3cccnc3,4.19,Dev-set
CHEMBL3609819,COc1cccc2nc(CCCN(C)CC[C@@]3(C[C@H]4CCC[C@@H]3c5ccccc45)OC(=O)C(C)C)[nH]c12,6.4,Dev-set
CHEMBL1173143,COc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4cccc(Cl)c4)CC2,5.9,Dev-set
CHEMBL1258493,COc1cccc2c1CCCC23CCN(CCCSc4nnc(c5ocnc5C)n4C)C3,5.7,Dev-set
CHEMBL3596502,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cc5)nc23,5.81,Dev-set
CHEMBL3596505,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccc(F)cn5)nc23,4.66,Dev-set
CHEMBL3596504,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccc(F)c5)nc23,4.62,Dev-set
CHEMBL3596506,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5)nc23,4.77,Dev-set
CHEMBL3596503,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccc5F)nc23,4.3,Dev-set
CHEMBL3596507,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5ccccn5)nc23,4.59,Dev-set
CHEMBL3596508,COc1cccc2c1nc(N)n3nc(CN4CCN(C[C@H]4C)c5cccnc5)nc23,4.65,Dev-set
CHEMBL3596512,COc1cccc(c1)N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2,4.68,Dev-set
CHEMBL559920,COc1cccc(c1)N2CCN(CCN3CCC(CC3)C(F)(F)F)C2=O,4.6,Dev-set
CHEMBL1172206,COc1cccc(c1)N2CCN(CCCCCCN3CCN(CC3)c4cccc(OC)c4)CC2,5.6,Dev-set
CHEMBL2334271,COc1cccc(c1)N2CCN(C[C@H](O)COc3ccc(cc3)C(F)(F)F)CC2,5.39,Dev-set
CHEMBL563435,COc1cccc(c1)N2CCN(CCN(C)C[C@@]34CC[C@@H](CC3)C4(C)C)C2=O,5.7,Dev-set
CHEMBL1086274,COc1cccc(F)c1CC(N2CCNCC2)c3ccccc3,5.07,Dev-set
CHEMBL550358,COc1cccc(c1)N2CCN(CCN3CCN(CC3)C(C)C)C2=O,4.2,Dev-set
CHEMBL426317,COc1cccc(c1)N2CCN(CCCCN3N=CC(=O)N(C)C3=O)CC2,5,Dev-set
CHEMBL270969,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5cccc[n+]5[O-],5.72,Dev-set
CHEMBL272441,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccccc5C(=O)O,1.36,Dev-set
CHEMBL574655,COc1ccccc1Oc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncn5)c2,5.72,Dev-set
CHEMBL583843,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)C5=CC=CNC5=O,4.85,Dev-set
CHEMBL1084328,COCCC([C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3)C(=O)O,4.52,Dev-set
CHEMBL1788206,CS(=O)(=O)Nc(cc1)ccc1COC(N(C)Cc(c23)cccc2)=N[C@@H]3c4ccccc4,4.42,Dev-set
CHEMBL270971,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5cc[n+]([O-])cc5,6.68,Dev-set
CHEMBL409224,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(Cl)cc5,7.06,Dev-set
CHEMBL3703249,COc1cccnc1Nc2ccc3OC4(CCC4)C5(COC5)C6(COC(=N6)N)c3c2,5,Dev-set
CHEMBL723,COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23,4.98,Dev-set
CHEMBL429924,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccnc(N)c5,0.8,Dev-set
CHEMBL1091069,COc1cccnc1[C@H](C)c2c(CCN(C)C)sc3ccccc23,5.52,Dev-set
CHEMBL408483,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5cc(Cl)c(Cl)cc5C(=O)O,0.02,Dev-set
CHEMBL272846,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5cc(N)ccn5,2.21,Dev-set
CHEMBL2171040,COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5,Dev-set
CHEMBL410862,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccccc5c6nnn[nH]6,0.29,Dev-set
CHEMBL3350235,CS(=O)(=O)Nc(cc1)ccc1COC(N(C)Cc(c23)cccc2)=N[C@H]3c4ccc(cc4)SC,4.25,Dev-set
CHEMBL2069511,CS(=O)(=O)N1CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,5.46,Dev-set
CHEMBL1957497,CS(=O)(=O)N1CCN(Cc2cn3cc(nc(N4CCOCC4)c3n2)c5cccc6[nH]ncc56)CC1,4,Dev-set
CHEMBL470582,CS(=O)(=O)N1CCC2(CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,5.5,Dev-set
CHEMBL2105762,CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)ccc4F,4.52,Dev-set
CHEMBL384030,CS(=O)(=O)N1CCN(Cc2ccc3C[C@H](CCc3c2)N4CCN(CCc5ccc(F)cc5)CC4=O)CC1,4.89,Dev-set
CHEMBL595318,CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1,5.3,Dev-set
CHEMBL383743,CS(=O)(=O)NC(=O)C1CC2(NC1CCC2NCc3cc(OC(F)(F)F)ccc3OC4CC4)c5ccc(F)cc5,5.3,Dev-set
CHEMBL521851,CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56)CC1,4.2,Dev-set
CHEMBL3393720,CS(=O)(=O)Nc1ccc(c(F)c1)c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,5.64,Dev-set
CHEMBL609857,CS(=O)(=O)Nc1ccc(CCC(=O)NC\C=C\c2ccc(Cl)c(Cl)c2)cc1,5.5,Dev-set
CHEMBL1788304,CS(=O)(=O)Nc(cc1)ccc1CCC(N(C)Cc(c23)cccc2)=N[C@H]3c4c(F)cc(F)cc4,4.1,Dev-set
CHEMBL2093896,CS(=O)(=O)Nc(cc1)ccc1COC(N(C)Cc(c23)cccc2)=N[C@@H]3c4ccc(cc4)SC,4.68,Dev-set
CHEMBL2092890,CS(=O)(=O)Nc(cc1)ccc1CCC(N(C)Cc(c23)cccc2)=N[C@@H]3c4c(F)cc(F)cc4,4.42,Dev-set
CHEMBL3127684,CS(=O)(=O)N1CCC2(CC1)CC(C2)C(=O)N3CCN(CC3)C4CCC4,4.48,Dev-set
CHEMBL2092889,CS(=O)(=O)Nc(cc1)ccc1COC(N(C)Cc(c23)cccc2)=N[C@H]3c4ccccc4,4.54,Dev-set
CHEMBL1836317,CS(=O)(=O)NC[C@@H]1CC[C@H](CC1)Nc2nc3c(CCSc4ccccc34)s2,5,Dev-set
CHEMBL2070131,COc1cnc(nc1NCc2ccccc2F)c3ccccn3,4.6,Dev-set
CHEMBL2409404,COC1CCN(CC1)c2cc3c(Nc4ccc(C)cc4F)c(nnc3cc2OC)C(=O)N,4.52,Dev-set
CHEMBL3422979,COc1cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2c1,7.81,Dev-set
CHEMBL2070134,COc1cnc(nc1NCc2ccc(F)cc2C(F)(F)F)c3ccccn3,4.6,Dev-set
CHEMBL209324,COc1ccccc1N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2,5.3,Dev-set
CHEMBL2387253,COc1ccccc1N2CCN(CCCCOc3ccc4C(=CC(=O)Oc4c3)C)CC2,7.51,Dev-set
CHEMBL3188099,COc1ccccc1NC(=O)c2cccc(NC(=O)C3CCCC3)c2,4.36,Dev-set
CHEMBL1495832,COc1ccccc1NC(=S)NC(=O)c2oc(cc2)c3ccc(Cl)cc3,7,Dev-set
CHEMBL3291430,COc1cnc2c(cn(Cc3ncnc(N(C)C)c3C)c2c1)C(=O)NCCO,4.48,Dev-set
CHEMBL2147211,COc1cnc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,4.7,Dev-set
CHEMBL3355575,COc1cnc2C=CC(=O)N(C[C@H](N)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,3.48,Dev-set
CHEMBL3290355,COc1cnc2C=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1,4,Dev-set
CHEMBL2147316,COc1cnc(cn1)c2ccccc2C(F)(F)CNC(=O)c3ccc(COCC(F)(F)F)nc3,4.6,Dev-set
CHEMBL238103,COc1cnc(OC)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12,4.1,Dev-set
CHEMBL2070133,COc1cnc(nc1NCc2c(F)cc(F)cc2F)c3ccccn3,4.6,Dev-set
CHEMBL2069425,COc1cnc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,4.5,Dev-set
CHEMBL272022,COc1ccccc1Oc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5cc[n+]([O-])cc5)c2,5.07,Dev-set
CHEMBL1836255,COc1ccccc1CN2CCC(CNC(=O)c3cc(CC(C)C)n(n3)c4ccccc4)(CC2)C#N,6.04,Dev-set
CHEMBL2334606,COc1ccccc1N2CCN(C[C@@H](O)COc3ccc(cc3)C(F)(F)F)CC2,5.4,Dev-set
CHEMBL3596511,COc1ccccc1N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2,4.32,Dev-set
CHEMBL3115193,COc1ccccc1N2CCN(CCCC(C(C)C)(C(=O)O)c3ccc(Br)cc3)CC2,5.4,Dev-set
CHEMBL573216,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncn5,7.15,Dev-set
CHEMBL271127,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccccn5,6.92,Dev-set
CHEMBL411651,COc1ccccc1Oc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5cccc[n+]5[O-])c2,4.82,Dev-set
CHEMBL271128,COc1ccccc1Oc2ccccc2CN3CCC4(CC3)CCN(CC4)C(=O)c5ccncc5,7.34,Dev-set
CHEMBL205447,COc1ccccc1Oc2cccc(CN3CCC(CC3)NC(=O)C4(CCNCC4)c5ccccc5)c2,6.1,Dev-set
CHEMBL25236,COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2,5.95,Dev-set
CHEMBL409648,COc1ccccc1Oc2cccc(CN3CCC4(CC3)CCN(CC4)C(=O)c5ccc(Cl)cc5)c2,7,Dev-set
CHEMBL379834,COc1ccccc1Oc2cccc(CN3CCC(CC3)(NC(=O)C4(CCNCC4)c5ccccc5)C(=O)O)c2,5,Dev-set
CHEMBL1085321,COc1ccccc1CC(N2CCNCC2)c3cccc(F)c3,4.65,Dev-set
CHEMBL214335,COc1ccccc1CC(N2CCNCC2)c3ccccc3,4.64,Dev-set
CHEMBL1085959,COc1ccccc1CC(N2CCNCC2)c3ccccc3F,4.4,Dev-set
CHEMBL3356239,COc1ccccc1CCNCC(=O)N2CCc3ccccc3C2C4CCCCC4,5.08,Dev-set
CHEMBL2070938,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nccs4,4,Dev-set
CHEMBL246258,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(cc4Cl)C(=O)NCCN5CCCC5)CC3,4.96,Dev-set
CHEMBL245846,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(C(=O)NCCN5CCCC5)c(F)c4)CC3,4,Dev-set
CHEMBL384111,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(CC3)C4CCc5cc6OC(=O)Nc6cc45,4.6,Dev-set
CHEMBL246050,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(cc4)C(=O)NCCN5CCCCC5)CC3,4.18,Dev-set
CHEMBL1171754,Fc1ccc(Oc2ccc(cn2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5,Dev-set
CHEMBL2164551,Fc1ccc(nc1)c2noc(n2)c3cc(F)cc(c3)C#N,4.48,Dev-set
CHEMBL246051,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(cc4)C(=O)NCCN5CCC(F)(F)CC5)CC3,5.2,Dev-set
CHEMBL1097882,Fc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N3CCCN(CC3)C4CCCC4)cc1,5.34,Dev-set
CHEMBL1091834,Fc1ccc(CNC(=O)N(C2CCN(Cc3ccncc3)CC2)c4ccc(Cl)cc4)cc1,5.42,Dev-set
CHEMBL1093696,Fc1ccc(CNC(=O)N(C2CCN(Cc3ccnnc3)CC2)c4ccc(Cl)cc4)cc1,4.92,Dev-set
CHEMBL584538,Fc1ccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)cc1,8.05,Dev-set
CHEMBL1092921,Fc1ccc(F)c(c1)C(=O)N2CCC(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2,5,Dev-set
CHEMBL217105,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4cc5OCOc5cc4Cl)CC3,7.87,Dev-set
CHEMBL1801504,Fc1ccc2C(=CC(=O)Nc2c1F)Cn3c(nc4nccnc34)C5CCC5,4.5,Dev-set
CHEMBL3603923,Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N,5.5,Dev-set
CHEMBL384919,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(CC3)C4CCc5cc6OCC(=O)Nc6cc45,4.84,Dev-set
CHEMBL1762801,Fc1cccc2c(cn(CC3CCOCC3)c12)c4nc(CN5CCCC5)cs4,5.8,Dev-set
CHEMBL2164039,Fc1cccc2C(N(CCc3ccccn3)C(=O)c12)C(=O)NCc4ccc(OC(F)(F)F)cc4,5.09,Dev-set
CHEMBL1095845,Fc1cccc(O[C@@H]2CN[C@H](C2)C(=O)N3CCCN(CC3)C4CCC4)c1,5.52,Dev-set
CHEMBL3310485,Fc1cccc(OC(CC2CNC2)c3ccc(Cl)c(F)c3)c1,5.84,Dev-set
CHEMBL550410,Fc1cccc(CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c1,5.92,Dev-set
CHEMBL1642472,Fc1cccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)c1,8.54,Dev-set
CHEMBL1801060,Fc1cccc2C(=CC(=O)Nc12)Cn3c(nc4nccnc34)C5CCC5,4.5,Dev-set
CHEMBL2164368,Fc1cccc2C(=O)N(CCc3ccccn3)C(C(=O)NCc4ccc(OC(F)(F)F)cc4)c12,5.25,Dev-set
CHEMBL1802360,Fc1ccc(OCCCN2CCC(CC2)N3C(=O)Nc4ccccc34)cc1,7.1,Dev-set
CHEMBL1170953,Fc1ccc(Oc2ccc(nc2)C(=O)N3CCCN(CC3)C4CCC4)cc1,6.05,Dev-set
CHEMBL1095846,Fc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5,Dev-set
CHEMBL1823048,Fc1ccc(OC2CNC(C2)C(=O)N3CCCN(CC3)C4CCCC4)cc1,5.34,Dev-set
CHEMBL1170790,Fc1cccc(Oc2ccc(cn2)C(=O)N3CCCN(CC3)C4CCC4)c1,5.46,Dev-set
CHEMBL1823042,Fc1cccc(OC2CNC(C2)C(=O)N3CCCN(CC3)C4CCC4)c1,5,Dev-set
CHEMBL1823044,Fc1ccc(OC2CNC(C2)C(=O)N3CCCN(CC3)C4CCC4)cc1,5,Dev-set
CHEMBL2059319,Fc1ccc2CCC(=O)N(CCCN3CCC(CC3)N4C(=O)Nc5ccccc45)c2c1,5.24,Dev-set
CHEMBL2346972,Fc1ccc(CN2CCN(CC2)C3=Nn4c(CC3)nnc4C(F)(F)F)cc1,4.53,Dev-set
CHEMBL3290012,Fc1ccc2c(noc2c1)C3CCN(CCCCNS(=O)(=O)c4cc5ccccc5s4)CC3,5.4,Dev-set
CHEMBL465515,Fc1ccc2cc(CCN3CCNCC3)ccc2c1,5.1,Dev-set
CHEMBL3634813,Fc1ccc2c(noc2c1)C3CCN(CCCOc4ccc(cc4)c5oc6ccccc6n5)CC3,5.42,Dev-set
CHEMBL1258880,Fc1ccc2c(cccc2c1)N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3,6.4,Dev-set
CHEMBL3634824,Fc1ccc2c(noc2c1)C3CCN(CCCOc4ccc(CCc5oc6ccccc6n5)cc4)CC3,6.2,Dev-set
CHEMBL1079460,Fc1ccc2c(c[nH]c2c1)C3=CCN(CCN4c5cccc6CCCN(c56)S4(=O)=O)CC3,5.15,Dev-set
CHEMBL469811,Fc1ccc2cc(CO[C@@H]3CCNC3)ccc2c1,5,Dev-set
CHEMBL3634821,Fc1ccc2c(noc2c1)C3CCN(CCCOc4ccc(Cc5oc6ccccc6n5)cc4)CC3,5.22,Dev-set
CHEMBL216482,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5C=CC(=O)Nc5c4)CC3,4.07,Dev-set
CHEMBL386281,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5C=CC(=O)Oc5c4)CC3,4.29,Dev-set
CHEMBL247689,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCC(F)(F)F)c(F)c4)CC3,5.8,Dev-set
CHEMBL247891,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCCCN(C5CC5)C6CC6)c(F)c4)CC3,6.13,Dev-set
CHEMBL214021,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,7.82,Dev-set
CHEMBL2387265,Fc1ccc2c(noc2c1)C3CCN(CCCCOc4ccc5C(=CC(=O)Oc5c4)c6ccccc6)CC3,6.09,Dev-set
CHEMBL247690,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCCCN5CCOCC5)c(F)c4)CC3,4.47,Dev-set
CHEMBL216180,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5[nH]ccc5c4)CC3,5.22,Dev-set
CHEMBL3582316,Fc1ccc(nc1)c2c[nH]c(n2)[C@H]3Cc4c([nH]c5ccccc45)C(N3)C6CCCCC6,6.77,Dev-set
CHEMBL2036759,Fc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,4.85,Dev-set
CHEMBL1089793,Fc1ccc(F)c(c1)C(=O)N2CCN(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2,5,Dev-set
CHEMBL3086041,Fc1ccc(nc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccc(Cl)cc5,6.74,Dev-set
CHEMBL1094030,Fc1ccc(CNC(=O)N(C2CCN(CC2)C3CCCC3)c4ccc(Br)cc4)cc1,6.69,Dev-set
CHEMBL1939739,Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1,5.44,Dev-set
CHEMBL451761,Fc1ccc(nc1)C(=O)c2ccccc2NS(=O)(=O)c3ccc(NC(=O)OCC4CCCO4)cc3,5,Dev-set
CHEMBL2346968,Fc1ccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)cc1,4.97,Dev-set
CHEMBL213761,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccccc4)CC3,7.7,Dev-set
CHEMBL496523,Fc1ccc2c(c1)nc(c3ccccn3)n2c4ccc(OCCCN5CCSC5)cc4,7.4,Dev-set
CHEMBL524467,Fc1ccc2c(c1)nc(c3ccccn3)n2c4ccc(OCCCN5CCc6ccccc6C5)cc4,7,Dev-set
CHEMBL216104,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5sccc5c4)CC3,5.86,Dev-set
CHEMBL522894,Fc1ccc2c(c1)nc(c3ccccn3)n2c4ccc(OCCCN5CCOCC5)cc4,7.2,Dev-set
CHEMBL246464,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(NC(=O)CCN5CCCCC5)c(F)c4)CC3,5.04,Dev-set
CHEMBL1257144,Fc1ccc2c(cccc2c1)N3CCN(CCCCOc4ccc5CNC(=O)c5c4)CC3,6,Dev-set
CHEMBL495698,Fc1ccc2c(c1)nc(c3ccccn3)n2c4ccc(OCCCN5CCCCC5)cc4,7.2,Dev-set
CHEMBL2012271,Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)c1F,5.6,Dev-set
CHEMBL3121684,Fc1cccc(c1F)c2nc3cnn(Cc4ccc(nc4)c5ccc(cc5C(F)(F)F)C(F)(F)F)cc3n2,5.1,Dev-set
CHEMBL2012294,Fc1cccc(CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5)n1,5.5,Dev-set
CHEMBL245492,Fc1cccc(CN(C2CCOCC2)[C@H]3CCNC3)c1C(F)(F)F,5.8,Dev-set
CHEMBL383530,Fc1cccc(c1)S(=O)(=O)N2CCC(CCc3ccc(F)cc3F)CC2,5,Dev-set
CHEMBL216225,Fc1cccc(CN2CCC(CC2)NC(=O)C3=CC(=O)c4ccc(F)cc4O3)c1,7.67,Dev-set
CHEMBL3417045,Fc1cccc(c1)n2cc(NCCN3CCCCC3)nn2,5.28,Dev-set
CHEMBL2012299,Fc1cccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc23)c1F,6,Dev-set
CHEMBL3417060,Fc1cccc(Cn2cc(NCCN3CCCCC3)nn2)c1,5,Dev-set
CHEMBL425257,Fc1ccc2OC(=CC(=O)c2c1)C(=O)NC3CCN(CC3)C4CCc5c6OCOc6ccc45,5.23,Dev-set
CHEMBL214585,Fc1ccc2OC(=CC(=O)c2c1)C(=O)NC3CCN(CC3)C4CCc5cc6OCOc6cc45,4.95,Dev-set
CHEMBL1258532,Fc1ccc2cccc(N3CCN(CCCCOc4ccc5CNCc5c4)CC3)c2c1,5.8,Dev-set
CHEMBL1258648,Fc1ccc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c2c1,5.4,Dev-set
CHEMBL1288674,Fc1cccc(c1)N(C2CCN(CCC3(CCN(CC3)C(=O)c4c(Cl)cccc4Cl)c5cccc(F)c5)CC2)C(=O)NCc6ccc(cc6)C#N,6,Dev-set
CHEMBL3121666,Fc1cccc(c1F)c2nc3cnn(Cc4onc(c4)c5ccc(cc5C(F)(F)F)C(F)(F)F)cc3n2,4.3,Dev-set
CHEMBL2059318,Fc1ccc2N(CCCN3CCC(CC3)N4C(=O)Nc5ccccc45)C(=O)CCc2c1,5.47,Dev-set
CHEMBL2059322,Fc1ccc2NC(=O)N(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)c2c1,5.36,Dev-set
CHEMBL2204934,Fc1ccc(cc1)c2c[nH]c(n2)[C@H]3Cc4c([nH]c5ccccc45)C(N3)(c6ccccc6)c7ccccc7,7.4,Dev-set
CHEMBL550876,Fc1ccc(cc1)C2CCCN2C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3,5.74,Dev-set
CHEMBL1083787,Fc1ccc(cc1)c2ccc(NC(=O)NCCCCN3CCCCC3)cn2,5.89,Dev-set
CHEMBL3582311,Fc1ccc(cc1)c2c[nH]c(n2)[C@H]3Cc4c([nH]c5ccccc45)C(N3)(c6ccccc6)C(F)(F)F,6.1,Dev-set
CHEMBL296512,Fc1ccc(cc1)c2[nH]c3cc(F)ccc3c2C4CCCNC4,5.9,Dev-set
CHEMBL538936,Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cn4)C(F)(F)F)CC2)c5ccc(F)cc5,6.1,Dev-set
CHEMBL377114,Fc1ccc(cc1)C2CNC(=O)C23CCN(CC3)C4(CCCCC4)c5ccc(F)cc5,5.89,Dev-set
CHEMBL2333642,Fc1ccc(cc1)C2(COCc3cc(cc(Cl)n3)C(F)(F)F)CCNCC2,4.7,Dev-set
CHEMBL1288676,Fc1cccc(c1)N(C2CCN(CCC3(CCN(CC3)C(=O)c4ccc(cc4)C#N)c5cccc(F)c5)CC2)C(=O)NCc6ccc(cc6)C#N,6.4,Dev-set
CHEMBL1935599,Fc1cccc(c1)S(=O)(=O)c2ccc3c4CCNC5(CCOCC5)c4oc3c2,4.52,Dev-set
CHEMBL3417054,Fc1cccc(c1)n2cc(NCCN3CCCOCC3)nn2,5,Dev-set
CHEMBL1288673,Fc1cccc(c1)N(C2CCN(CCC3(CCN(CC3)C(=O)c4c(F)cccc4F)c5cccc(F)c5)CC2)C(=O)NCc6ccc(cc6)C#N,5.92,Dev-set
CHEMBL1935601,Fc1cccc(c1)S(=O)(=O)c2ccc3c4CCNC5(CCCOC5)c4oc3c2,4.87,Dev-set
CHEMBL3582307,Fc1ccc(cc1)c2c[nH]c(n2)[C@H]3Cc4c(CN3)[nH]c5ccccc45,6.5,Dev-set
CHEMBL1935590,Fc1cccc(c1)S(=O)(=O)c2ccc3c4CCNCc4oc3c2,6,Dev-set
CHEMBL1907089,Fc1cccc(c1)N2CNC(=O)C23CCN(CCNC(=O)c4ccc(F)c(F)c4)CC3,4.7,Dev-set
CHEMBL2059323,Fc1ccc2N(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)C(=O)Nc2c1,5.72,Dev-set
CHEMBL2022731,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCCN4CCCC4)nn3,4.9,Dev-set
CHEMBL2022733,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCCN4CCCCC4)nn3,4.9,Dev-set
CHEMBL1093802,Fc1ccccc1C(=O)N2CCN(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2,5,Dev-set
CHEMBL2022737,Fc1ccccc1C(=O)Nc2ccc(c(Cl)c2)c3oc(NCCCCN4CCCCC4)nn3,5.7,Dev-set
CHEMBL2059324,Fc1cccc2N(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)C(=O)Nc12,5.47,Dev-set
CHEMBL2059317,Fc1cccc2N(CCCN3CCC(CC3)N4C(=O)Nc5ccccc45)C(=O)CCc12,5.28,Dev-set
CHEMBL2023928,Fc1ccccc1C(=O)Nc2ccc(c(F)c2)c3oc(NCCCN4CCCCC4)nn3,5,Dev-set
CHEMBL2023929,Fc1ccccc1C(=O)Nc2ccc(c3oc(NCCCN4CCCCC4)nn3)c(c2)C(F)(F)F,5.3,Dev-set
CHEMBL1289714,Fc1cccc(n1)N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,5.4,Dev-set
CHEMBL2023917,Fc1cccc(F)c1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,5.1,Dev-set
CHEMBL2346969,Fc1cccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)c1F,4,Dev-set
CHEMBL2012274,Fc1cccc(F)c1Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23,5.6,Dev-set
CHEMBL2023924,Fc1ccccc1C(=O)Nc2ccc(c(Cl)c2)c3oc(NCCCN4CCCCC4)nn3,5.4,Dev-set
CHEMBL2022739,Fc1ccccc1C(=O)Nc2ccc(c(F)c2)c3oc(NCCCCN4CCOCC4)nn3,4.4,Dev-set
CHEMBL3393706,Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,5.43,Dev-set
CHEMBL2059320,Fc1cccc2CCC(=O)N(CCCN3CCC(CC3)N4C(=O)Nc5ccccc45)c12,5.1,Dev-set
CHEMBL1824043,Fc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,5.05,Dev-set
CHEMBL1083427,Fc1cccc(c1)C(Cc2ccccc2OC(F)(F)F)N3CCNCC3,5.21,Dev-set
CHEMBL240863,Fc1cccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F)c1,5,Dev-set
CHEMBL214731,Fc1ccc2OC(=CC(=O)c2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,4.82,Dev-set
CHEMBL2023916,Fc1cccc(c1)C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,5.1,Dev-set
CHEMBL1258426,Fc1ccc2cccc(N3CCN(CCCOc4ccc5CNCc5c4)CC3)c2c1,6,Dev-set
CHEMBL2180841,Fc1cccc(c1)c2cc(NC(=O)CCCN3CCCCC3)[nH]n2,5.89,Dev-set
CHEMBL371811,Fc1cccc(\C=N\N=C\c2cccc(F)c2)c1,5.7,Dev-set
CHEMBL550359,Fc1ccccc1C(=O)N[C@@H]2CCCc3c2[nH]c4ccc(Cl)cc34,4.7,Dev-set
CHEMBL1089881,Fc1ccccc1C(=O)N2CCC(CCN3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F)CC2,5,Dev-set
CHEMBL1258879,Fc1cccc2cccc(N3CCN(CCCCOc4ccc5CNC(=O)c5c4)CC3)c12,5.7,Dev-set
CHEMBL1258761,Fc1cccc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c12,5.9,Dev-set
CHEMBL2012260,Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)c1,6,Dev-set
CHEMBL1770720,Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc5ncccc45)c6ncc(CC(F)(F)F)n6C2)c1F,5.48,Dev-set
CHEMBL2059321,Fc1cccc2NC(=O)N(C3CCN(CCCN4C(=O)COc5ccccc45)CC3)c12,5.2,Dev-set
CHEMBL240665,Fc1ccccc1\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F,5,Dev-set
CHEMBL248297,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCCCN5CCCCC5)c(F)c4)CC3,4.38,Dev-set
CHEMBL560283,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CCCC4c5cccnc5)c2,5.51,Dev-set
CHEMBL551281,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CC(C4)N5CCCOCC5)c2,5.52,Dev-set
CHEMBL560584,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)C(=O)NCCc4ccccn4)c2,5,Dev-set
CHEMBL551684,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CCCC(C4)C(=O)N5CCCC5)c2,4.9,Dev-set
CHEMBL559237,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)N4CCCCC4C(=O)N5CCCC5)CC3)c2,5,Dev-set
CHEMBL1829611,FC(F)(F)c1ccc(cc1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4ccc5OCOc5c4,5.82,Dev-set
CHEMBL555135,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CC(C4)N5CCS(=O)(=O)CC5)c2,4.5,Dev-set
CHEMBL564032,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)N4CCCC(C4)C(=O)N5CCCC5)CC3)c2,4.51,Dev-set
CHEMBL379152,FC(F)(F)c1cc(COC2CCC3NC2(CC3S(=O)(=O)c4ccccc4)c5ccccc5)cc(c1)C(F)(F)F,5.9,Dev-set
CHEMBL2333605,FC(F)(F)c1cc(COCC2(CCNCC2)c3ccccc3)nc(c1)C4CC4,5.26,Dev-set
CHEMBL2333623,FC(F)(F)c1cc(COCC2(CCNCC2)c3ccccc3)nc(c1)N4CCCC4,5.64,Dev-set
CHEMBL2036761,FC(F)(F)c1cc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)ccc1Cl,5.2,Dev-set
CHEMBL472363,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)COc4cccc(Cl)c4)c2,6.25,Dev-set
CHEMBL551924,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)NC(c4ccncc4)c5ccc(Cl)cc5)CC3)c2,5.77,Dev-set
CHEMBL487500,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)c5nocn5,5.92,Dev-set
CHEMBL559691,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)C4=CNC(=O)C(=C4)Cl)c2,4.71,Dev-set
CHEMBL1098851,FC(F)(F)c1ccccc1NCC(=O)N2CCCN(Cc3nc4ccccc4[nH]3)CC2,5.88,Dev-set
CHEMBL550535,FC(F)(F)C1CCN(CC1)C2CN(C2)C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3,5.41,Dev-set
CHEMBL1650511,FC(F)(F)c1ccccc1c2cc(c3[nH]c(nc3c2)C4=NOC5(CCCCC5)C4)C(F)(F)F,4.8,Dev-set
CHEMBL561788,FC(F)(F)c1ccccc1c2noc(n2)C3CCN(CC3)C(=O)NC4CC4c5ccccc5,5.22,Dev-set
CHEMBL2021981,FC(F)(F)c1cccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)c1,4,Dev-set
CHEMBL562533,FC(F)(F)c1ccccc1C(=O)N([C@H]2CCNC2)c3ccccc3,4.7,Dev-set
CHEMBL2012268,FC(F)(F)c1ccccc1Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23,5.6,Dev-set
CHEMBL2021987,FC(F)(F)c1ccccc1NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2,4,Dev-set
CHEMBL559535,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)NC(c4ccccc4)c5cnc[nH]5)CC3)c2,4.94,Dev-set
CHEMBL562905,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)N4CCN(CC4)C(=O)N5CCCC5)CC3)c2,4.85,Dev-set
CHEMBL492449,FC(F)(F)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,6.42,Dev-set
CHEMBL561585,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)NC(c4ccccc4)c5ccccn5)CC3)c2,5.64,Dev-set
CHEMBL560999,FC(F)(F)c1ccccc1CN([C@H]2CCNC2)C(=O)C3CCC3,5.13,Dev-set
CHEMBL442272,FC(F)(F)c1ccccc1CN(C2CCOCC2)[C@H]3CCNC3,5.96,Dev-set
CHEMBL563884,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC(=O)N4CCOC(C4)C(=O)N5CCCC5)CC3)c2,4.5,Dev-set
CHEMBL1834632,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccc6OCOc6c5)c2c1,5.96,Dev-set
CHEMBL2333648,FC(F)(F)c1cc(Cl)cc(COCC2(CCNCC2)c3ccccc3)n1,4.6,Dev-set
CHEMBL560063,FC(F)(F)c1ccc(nc1)n2ccc(CN3CCC(CC3)C(=O)NCc4ccc(Cl)cc4Cl)c2,5.46,Dev-set
CHEMBL1289820,FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]3CC[C@@]4(CC3)CN(C(=O)O4)c5ccccc5,5.4,Dev-set
CHEMBL1289936,FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]3CC[C@@]4(CC3)CN(C(=O)O4)c5ccccn5,5.4,Dev-set
CHEMBL1290706,FC(F)(F)c1ccc2[nH]c(nc2c1)N3CCC4(CC3)CN(C(=O)O4)c5ccccc5,5.7,Dev-set
CHEMBL1423318,FC(F)(F)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c3occc3)c1,5.3,Dev-set
CHEMBL1097701,FC(F)(F)c1ccc(NC(=O)CN2CCCN(Cc3nc4ccccc4[nH]3)CC2)cc1,5.3,Dev-set
CHEMBL2308139,FC(F)(F)c1ccc(NC(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)S(=O)(=O)c4ccccn4)cc1,5,Dev-set
CHEMBL555347,FC(F)(F)c1ccc(NC(=O)N2CCC(CC2)c3onc(n3)c4ccccn4)cc1,5.1,Dev-set
CHEMBL557263,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(Cn4ccnc4)c5ccccc5)c2,4.5,Dev-set
CHEMBL1642477,FC(F)(F)c1ccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)cc1,8.62,Dev-set
CHEMBL557262,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(Cn4cncn4)c5ccccc5)c2,4.5,Dev-set
CHEMBL556927,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(Cn4cccn4)c5ccccc5)c2,5.39,Dev-set
CHEMBL2024399,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1,4,Dev-set
CHEMBL2021968,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL2024388,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCN3CCCC3)cc2)cc1,4,Dev-set
CHEMBL2024393,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL529213,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)c5nnc[nH]5,6,Dev-set
CHEMBL487708,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)c5ccn[nH]5,6.3,Dev-set
CHEMBL607259,FC(F)(F)c1cc(Nc2ccncc2)nc(NCc3ccc4OCOc4c3)n1,3.87,Dev-set
CHEMBL528997,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)c5cn[nH]n5,5.46,Dev-set
CHEMBL380351,FC(F)(F)c1cc(COC2CCC3CCC2(N3)c4ccccc4)cc(c1)C(F)(F)F,6.5,Dev-set
CHEMBL2333638,FC(F)(F)c1cc(Cl)cc(COCC2(CCNCC2)c3ccccc3)c1,5.14,Dev-set
CHEMBL519252,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)c5cn[nH]c5,6.3,Dev-set
CHEMBL2333639,FC(F)(F)c1cc(Cl)nc(COCC2(CCNCC2)c3ccccc3)c1,4.55,Dev-set
CHEMBL2036767,FC(F)(F)c1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1,5.2,Dev-set
CHEMBL2036760,FC(F)(F)c1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,6.05,Dev-set
CHEMBL2021974,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCCN3CCCC3)cc2)cc1,4.31,Dev-set
CHEMBL2021979,FC(F)(F)c1ccc(NC(=O)NS(=O)(=O)c2ccc(OCCCCN3CCCCC3)cc2)cc1,4,Dev-set
CHEMBL529214,FC(F)(F)c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3CCN(CC3)S(=O)(=O)c4cc(cc(c4)C(F)(F)F)C5=NC(=O)CS5,5.4,Dev-set
CHEMBL594979,FC(F)(F)c1cc(Nc2ccccc2)nc(NCc3ccccn3)n1,4.4,Dev-set
CHEMBL564501,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CCCC4Cc5cccnc5)c2,5.76,Dev-set
CHEMBL218790,FC(F)(F)c1ccc(\C=C\C(=O)N2CCC[C@H]2CN3CCCC3)cc1,5.43,Dev-set
CHEMBL552366,FC(F)(F)c1cccc(CN2CCN(CCN3Cc4ccccc4C3)C2=O)c1,5.2,Dev-set
CHEMBL1269955,FC(F)(F)c1cccc(c1)c2cc(CCCN3CCOCC3)nc(n2)C#N,6.5,Dev-set
CHEMBL2047726,FC(F)(F)c1cccc(CN2C[C@@H]3CC[C@H](NC(=O)C(C4CCCCC4)C5CCCCC5)[C@@H]3C2)c1,6.2,Dev-set
CHEMBL1270171,FC(F)(F)c1cccc(c1)c2cc(CCCNCc3nnn[nH]3)nc(n2)C#N,5,Dev-set
CHEMBL1084400,FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N,6.8,Dev-set
CHEMBL2414773,FC(F)(F)c1cccc(CN2C[C@@H]3CC[C@@H](NC(=O)C(C4CCCCC4)C5CCCCC5)[C@@H]3C2)c1,5,Dev-set
CHEMBL1829616,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4ccc(cc4)N5CCCC5,5.1,Dev-set
CHEMBL523525,FC(F)(F)c1cccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)c1,6.32,Dev-set
CHEMBL559029,FC(F)(F)c1cccc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,6.1,Dev-set
CHEMBL2315920,FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccccc5)c2c1,5.28,Dev-set
CHEMBL2315936,FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccccc5C#N)c2c1,5.68,Dev-set
CHEMBL1834631,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccccc5)c2c1,5.92,Dev-set
CHEMBL1834787,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5cccnc5)c2c1,4.44,Dev-set
CHEMBL1092238,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCN3CCN(CC3)C(=O)c4ccccc4Cl)C2,5,Dev-set
CHEMBL1270063,FC(F)(F)c1cccc(c1)c2cc(CCCNc3ccccn3)nc(n2)C#N,6.4,Dev-set
CHEMBL1834648,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)OCC=C)c2c1,5.13,Dev-set
CHEMBL3422977,FC(F)(F)c1ccc2nccc(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,9,Dev-set
CHEMBL216524,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5ncoc5c4)CC3,4.5,Dev-set
CHEMBL216554,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5occc5c4)CC3,5.28,Dev-set
CHEMBL216323,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OC(=O)Oc5c4)CC3,4.07,Dev-set
CHEMBL274168,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5cc[nH]c5c4)CC3,5.6,Dev-set
CHEMBL217233,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCC(=O)Nc5c4)CC3,5.24,Dev-set
CHEMBL245844,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc(OCCCN5C(=O)CSC5=O)c(F)c4)CC3,5.07,Dev-set
CHEMBL425448,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCCOc5c4)CC3,7.91,Dev-set
CHEMBL217707,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OC(F)(F)Oc5c4)CC3,8.25,Dev-set
CHEMBL1829636,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@](F)(CC3)c4ccccc4,5.48,Dev-set
CHEMBL1829622,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4cnccn4,4.92,Dev-set
CHEMBL1829617,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4ccc5[nH]cnc5c4,5.6,Dev-set
CHEMBL1829605,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4ccc5OCOc5c4,5.55,Dev-set
CHEMBL1829618,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4cccnc4,5.42,Dev-set
CHEMBL217435,Fc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OC(=O)Nc5c4)CC3,4.6,Dev-set
CHEMBL1829604,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)C3CCC(CC3)c4c[nH]c5ccccc45,5.62,Dev-set
CHEMBL1829609,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC2CN(C2)[C@@H]3CC[C@H](CC3)c4ccccc4,5.4,Dev-set
CHEMBL1834636,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)N5C=CC=CC5=O)c2c1,4.47,Dev-set
CHEMBL3263279,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCO[C@@H]3C[C@H](C4)NC5CCOCC5,4.37,Dev-set
CHEMBL2070943,FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4.6,Dev-set
CHEMBL2314061,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCOCC5,4.59,Dev-set
CHEMBL2314060,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCS(=O)(=O)CC5,4.3,Dev-set
CHEMBL1575809,FC(F)(F)c1cnc2c(c1)nc(S)n2c3ccc(Cl)cc3,5.3,Dev-set
CHEMBL3422978,FC(F)(F)c1cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2c1,9.41,Dev-set
CHEMBL2314064,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCCC[C@@H]3C[C@H](C4)NC5CCOCC5,4.41,Dev-set
CHEMBL3263282,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCO[C@@H]3C[C@H](C4)N5CCC(CC5)c6ccccc6,5.24,Dev-set
CHEMBL564934,FC(F)(F)c1ccccc1C(=O)N(CC2CCCC2)[C@H]3CCNC3,4.87,Dev-set
CHEMBL560673,FC(F)(F)c1ccccc1C(=O)N(C2CCC2)[C@H]3CCNC3,5,Dev-set
CHEMBL2036766,FC(F)(F)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1,4.89,Dev-set
CHEMBL552338,FC(F)(F)c1ccccc1C(=O)N(CC2CCC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL2314059,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCSCC5,4.64,Dev-set
CHEMBL2314062,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NCC5CCOCC5,4.33,Dev-set
CHEMBL559802,FC(F)(F)c1ccccc1C(=O)N(CC2CC2)[C@H]3CCNC3,4.7,Dev-set
CHEMBL552373,FC(F)(F)C1CCN(CCN2CCN(C2=O)c3cccc(c3)C#N)CC1,5.1,Dev-set
CHEMBL2315931,FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5cccnc5)c2c1,4.8,Dev-set
CHEMBL1088874,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCC3CCN(CC3)C(=O)c4ccccc4Cl)C2,5,Dev-set
CHEMBL1834853,FC(F)(F)c1ccc2onc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5cncs5)c2c1,7.8,Dev-set
CHEMBL2315934,FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccccn5)c2c1,5.12,Dev-set
CHEMBL1092929,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCC3CCN(CC3)C(=O)c4ccccc4)C2,5,Dev-set
CHEMBL1834792,FC(F)(F)c1ccc2[nH]nc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5cncs5)c2c1,4.3,Dev-set
CHEMBL1093469,FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]2CCN(CCN3CCN(CC3)C(=O)c4ccccc4)C2,5,Dev-set
CHEMBL1834854,FC(F)(F)c1ccc2onc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5nccs5)c2c1,7.96,Dev-set
CHEMBL2314057,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCCCC5,4.47,Dev-set
CHEMBL2314058,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCCCCC5,4.83,Dev-set
CHEMBL562624,FC(F)(F)C1CCN(CCN2CCN(C2=O)c3cccc(Cl)c3)CC1,5.9,Dev-set
CHEMBL560574,FC(F)(F)C1CCN(CCN2CCN(C2=O)c3cccc(I)c3)CC1,6.7,Dev-set
CHEMBL2012269,FC(F)(F)c1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)c1,6.2,Dev-set
CHEMBL1834651,FC(F)(F)c1ccc2onc(NCC(=O)NC3CN(C3)[C@@H]4CC[C@@H](CC4)c5ccc6OCOc6c5)c2c1,5.72,Dev-set
CHEMBL2314063,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC(=O)C5CCOCC5,4.3,Dev-set
CHEMBL2314056,FC(F)(F)c1cnc2CCN(Cc2c1)C(=O)[C@@]34CCC[C@@H]3C[C@H](C4)NC5CCCC5,4.47,Dev-set
CHEMBL541944,Fc1ccc(cc1)C(NC(=O)CN2CCN(Cc3ccn(c3)c4ccc(cn4)C(F)(F)F)CC2)c5ccc(F)cc5,6.1,Dev-set
CHEMBL3263284,OC(=O)c1ccc(cc1)C2CCN(CC2)[C@@H]3C[C@H]4OCC[C@]4(C3)C(=O)N5CCc6ncc(cc6C5)C(F)(F)F,4.3,Dev-set
CHEMBL559531,OC(=O)c1ccc(cc1)c2noc(n2)C3CCN(CC3)C(=O)NC4CC4c5ccccc5,4.52,Dev-set
CHEMBL2381285,OC(=O)C[C@@H]1COc2cc3O[C@@H](COc3cc12)c4cccc(Cl)c4,4.52,Dev-set
CHEMBL8,OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,3.02,Dev-set
CHEMBL550348,OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O,2.4,Dev-set
CHEMBL570033,OC(=O)c1ccc(CCCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)cc1,4.96,Dev-set
CHEMBL1215758,OC(=O)c1ccc(cc1)C2=NN(C(C2)c3ccc(F)cc3)c4ccc(cc4)C#N,4.52,Dev-set
CHEMBL1215756,OC(=O)c1ccc(cc1)C2CC(=NN2c3ccc(cc3)C#N)c4ccc5NC(=O)Oc5c4,4.52,Dev-set
CHEMBL2036730,OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(NC(=O)c3oc(Nc4ccc(F)c(F)c4)nn3)cc2,4.52,Dev-set
CHEMBL2158816,OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,4.6,Dev-set
CHEMBL1683351,OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCN(CC3)c4ccc(cc4)C#N,5.13,Dev-set
CHEMBL3133005,OC(=O)C[C@@H]1CC[C@@H](CC1)Oc2ccc(NC(=O)c3oc(Nc4ccc(F)c(F)c4)nn3)cn2,4.52,Dev-set
CHEMBL3358920,OC(=O)C[C@H]1CCc2c1[nH]c3ccc(OCc4ccc(C5CCCC5)c(c4)C(F)(F)F)cc23,4.52,Dev-set
CHEMBL2381282,OC(=O)C[C@@H]1COc2cc3O[C@@H](COc3cc12)c4cccc(Br)c4,4.52,Dev-set
CHEMBL2158818,OC(=O)C(N1CCO[C@H](CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,4.5,Dev-set
CHEMBL1084762,OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,4.52,Dev-set
CHEMBL2158825,OC(=O)Cc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.9,Dev-set
CHEMBL28564,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c3ccc(Cl)cc3,7.75,Dev-set
CHEMBL492591,OC(=O)c1cc2occc2[nH]1,5,Dev-set
CHEMBL507614,OC(=O)c1cc2sccc2[nH]1,5,Dev-set
CHEMBL1088805,OC(Cc1ccccc1)(c2cccnc2)c3cccnc3,4.22,Dev-set
CHEMBL434394,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3,5.2,Dev-set
CHEMBL391122,OC(CN1CCC(Cc2ccccc2)CC1=O)c3ccc(O)cc3,4.52,Dev-set
CHEMBL2112295,OC(c1ncc(s1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CCC4)c3)(C(F)(F)F)C(F)(F)F,4.42,Dev-set
CHEMBL311389,OC(=O)c1cc(O)c2ccc(Cl)cc2n1,5.2,Dev-set
CHEMBL202568,OC(=O)C1CC2(NC1CCC2NCc3cc(OC(F)(F)F)ccc3OC4CC4)c5ccc(F)cc5,5.3,Dev-set
CHEMBL2158824,OC(=O)c1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL1215757,OC(=O)c1ccc(cc1)N2N=C(CC2c3ccc(F)cc3)c4ccc5NC(=O)Oc5c4,4.52,Dev-set
CHEMBL1829615,OC(=O)c1ccc(cc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.64,Dev-set
CHEMBL494266,OC(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,4,Dev-set
CHEMBL8080,OC(=O)C1C2CCC(O2)C1C(=O)O,5.9,Dev-set
CHEMBL1356585,OC(=O)c1cc(Cl)ccc1Nc2oc3ccc(Cl)cc3n2,4.93,Dev-set
CHEMBL2042691,OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCN(CC3)c4ccc(Br)cc4,5.68,Dev-set
CHEMBL1643789,OC(=O)Cc1c2CC[C@H](Cn2c3ccccc13)N(Cc4ccc(F)cc4)S(=O)(=O)c5ccc(F)cc5,4.2,Dev-set
CHEMBL1672558,OC(=O)C1CN(Cc2ccc(c(F)c2)c3nc4cc(Cc5ccccc5F)ccc4s3)C1,5,Dev-set
CHEMBL1171786,OC(=O)c1ccccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3ccc(Cl)c(Cl)c3,5.1,Dev-set
CHEMBL561546,OC(=O)CC(NC(=O)NC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccccc4,4.5,Dev-set
CHEMBL2158826,OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL2409564,OC(=O)CC1CCC(CC1)c2ccc(cc2)c3nc4cc(NC(=O)c5nc(oc5C(F)(F)F)c6ccccc6)ccc4[nH]3,4,Dev-set
CHEMBL1651717,OC(=O)C1CN(Cc2ccc(c(F)c2)c3oc4ccc(Cc5ccccc5)cc4c3)C1,4.77,Dev-set
CHEMBL2158827,OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL2158833,OC(=O)c1ccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)cc1,4.5,Dev-set
CHEMBL3329811,OC(=O)C1CCC(CN2CCC(COC(=O)c3c4OCCCn4c5ccccc35)CC2)C1,3.68,Dev-set
CHEMBL1668243,OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5)c(Cl)c1,5.11,Dev-set
CHEMBL1615152,OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5)c(F)c1,4.7,Dev-set
CHEMBL1615153,OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5)cc1,4.7,Dev-set
CHEMBL1668259,OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c(nc4ccccc34)c5ccc(Cl)cc5)c(c1)C(F)(F)F,4.7,Dev-set
CHEMBL2435849,OC(=O)c1ccc(Oc2ccc(CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6ccccc6)cc2)cc1,4.4,Dev-set
CHEMBL2434978,OC(=O)c1ccc(Sc2ccc(CN3CCC(CC3)N4[C@@H](CN(C5CCOCC5)C4=O)c6ccccc6)cn2)cc1,4.52,Dev-set
CHEMBL1277678,OC(=O)C1(F)CCN(CC1)C2CC[C@@]3(C2)Cc4ccccc4Cc5ccccc35,4.4,Dev-set
CHEMBL1800285,OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCC(CC3)(C#N)c4ccccn4,4.52,Dev-set
CHEMBL481280,OC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,4.52,Dev-set
CHEMBL1451741,OC(=O)c1ccc(Cl)cc1Nc2oc3ccc(Cl)cc3n2,4.95,Dev-set
CHEMBL2042692,OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCN(CC3)c4ccc(cc4)C(F)(F)F,7,Dev-set
CHEMBL1277935,OC(=O)C1=CCCN(C1)C2CC[C@@]3(C2)Cc4ccccc4Cc5ccccc35,4.4,Dev-set
CHEMBL1668249,OC(=O)C1(CC1)Oc2ccc(NC(=O)[C@H](C3CCCCC3)n4c(nc5cc(F)c(F)cc45)c6ccc(Cl)cc6)c(F)c2,4.7,Dev-set
CHEMBL3605007,OC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,4.22,Dev-set
CHEMBL222012,OC(=O)C1CCN(CC1)C(=N)c2ccc(cc2)C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL1171008,OC(=O)c1ccccc1Oc2ncc(Cl)cc2NS(=O)(=O)c3ccc(Cl)c(Cl)c3,4.5,Dev-set
CHEMBL55835,OC(=O)Cc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25,6.24,Dev-set
CHEMBL2158834,OC(=O)c1cccnc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL1277312,OC(=O)C1CN(C1)C2CCC3(C2)Cc4ccccc4Oc5ccccc35,4.3,Dev-set
CHEMBL1277770,OC(=O)C1CCN(CC1)C2CC[C@@]3(C2)Cc4ccccc4Cc5ccccc35,4.2,Dev-set
CHEMBL218087,OC(=O)C1CCCN(C1)C(=N)c2ccc(cc2)C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL1276948,OC(=O)C1CN(C1)C2CC[C@@]3(C2)Cc4ccccc4Cc5ccccc35,4.3,Dev-set
CHEMBL3409588,OC[C@@H](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4,4.84,Dev-set
CHEMBL3604999,OC(=O)CCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.36,Dev-set
CHEMBL2158830,OC(=O)COc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5,Dev-set
CHEMBL1094348,OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)c3ccc4OCOc4c3)c5cccc(F)c5)c1CCC(=O)O,5.52,Dev-set
CHEMBL515,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,4.45,Dev-set
CHEMBL1091163,OC(C(N1CCCOCC1)c2ccccc2)(c3cccnc3)c4cccnc4,5.45,Dev-set
CHEMBL1090159,OC(C(N1CCNCC1)c2ccccc2)(c3cccnc3)c4cccnc4,5.64,Dev-set
CHEMBL1091863,OC(C(N1CCOCC1)c2ccccc2)(c3ccccc3)c4ccccc4,4.19,Dev-set
CHEMBL1090794,OC(C(N1CCOCC1)c2ccccc2)(c3cccnc3)c4cccnc4,4.22,Dev-set
CHEMBL1278115,OC(=O)CCNC1CC[C@]2(C1)Cc3ccccc3Cc4ccccc24,4.2,Dev-set
CHEMBL1916399,OC(=O)CCC(=O)N1CCc2cc(ccc12)c3noc(n3)c4cc(OC(F)(F)F)cc(c4)C#N,4,Dev-set
CHEMBL1270170,OC(=O)CNCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,5,Dev-set
CHEMBL1278114,OC(=O)CCNC1CC[C@@]2(C1)Cc3ccccc3Cc4ccccc24,4.2,Dev-set
CHEMBL1916559,OC(=O)CCC(=O)N1CCc2cc(ccc12)c3noc(n3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,4,Dev-set
CHEMBL3605118,OC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.22,Dev-set
CHEMBL1271274,OC(=O)CCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,5,Dev-set
CHEMBL2048293,OC(=O)CC1CCn2c1cc3cc(ccc23)c4noc(n4)c5cc(OC(F)(F)F)cc(c5)C#N,4.52,Dev-set
CHEMBL1091880,OC(C(Cc1ccccc1)N2CCOCC2)(c3cccnc3)c4cccnc4,4.82,Dev-set
CHEMBL1090818,OC(C(N1CCC1)c2ccccc2)(c3cccnc3)c4cccnc4,4.82,Dev-set
CHEMBL1089159,OC(C(N1CCCC1)c2ccccc2)(c3cccnc3)c4cccnc4,4.7,Dev-set
CHEMBL1090160,OC(C(N1CCCCC1)c2ccccc2)(c3cccnc3)c4cccnc4,4.85,Dev-set
CHEMBL447114,O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5nnc([nH]5)c6ncccn6)cc3)c(cc12)c7ccccc7,5,Dev-set
CHEMBL13828,O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5,5.45,Dev-set
CHEMBL2146597,O=C1Nc2ccccc2N1C3CCN(CC3)C4CCCCC4,4.2,Dev-set
CHEMBL444136,O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5nnc([nH]5)c6cnccn6)cc3)c(cc12)c7ccccc7,5.07,Dev-set
CHEMBL520543,OC(c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)[C@@H]3C[C@H]3c4ccc(cc4)C(F)(F)F)C(F)(F)F)C(F)(F)F,7.22,Dev-set
CHEMBL228511,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.4,Dev-set
CHEMBL568572,OC(c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)c5ccc(F)c(F)c5,6.28,Dev-set
CHEMBL1096467,OC(c1ccc(F)c(c1)C#N)(c2ccc3c(cnn3c4ccc(F)cc4)c2)C(F)(F)F,5,Dev-set
CHEMBL3605116,OC(=O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.22,Dev-set
CHEMBL2158829,OC(=O)COc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5,Dev-set
CHEMBL2158828,OC(=O)COc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL1000,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,4.52,Dev-set
CHEMBL3590449,OC(=O)CN(CCOc1ccc(cc1)[N+](=O)[O-])CCc2ccc(cc2)[N+](=O)[O-],6.2,Dev-set
CHEMBL557329,OC[C@@H](NC(=O)NC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccccc4,4.62,Dev-set
CHEMBL558726,OC1(Cc2ccccc2)CCN(CC1)C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3,5.1,Dev-set
CHEMBL127508,OC(C1CCNCC1)(c2ccccc2)c3ccccc3,4,Dev-set
CHEMBL199015,OC(c1ncc(s1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F,4.21,Dev-set
CHEMBL3358687,OC1(Cc2ccc(F)cc2)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC1,5.3,Dev-set
CHEMBL202884,OC1(CCN(C1=O)[C@@]2(CC[C@H](CC2)N3CCC4(CCOC4)CC3)c5ccccc5)c6cc(cc(c6)C(F)(F)F)C(F)(F)F,6.1,Dev-set
CHEMBL382146,OC1(CCc2ccc(F)cc2F)CCN(CC1)S(=O)(=O)c3ccc(F)cc3,5,Dev-set
CHEMBL3402183,OC1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=C(Cl)c7ncc(F)c1c67,4.22,Dev-set
CHEMBL3344385,OC(C1CCN(CCCOc2ccc(cc2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5,6.85,Dev-set
CHEMBL1094209,OC(c1ccnc(Cl)c1)(c2ccc3c(cnn3c4ccc(F)cc4)c2)C(F)(F)F,5,Dev-set
CHEMBL246819,OC(CN1CCC(O)(CC1)c2cccc(F)c2)c3ccc4NC(=O)CCc4c3,4.89,Dev-set
CHEMBL557306,OC(CNC(=O)CC1CCN(Cc2oc(cc2)c3ccc(Cl)cc3)CC1)C(F)(F)F,5.99,Dev-set
CHEMBL383762,OC(c1ncc(s1)[C@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F,4.4,Dev-set
CHEMBL2112296,OC(c1ncc(s1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F,4.68,Dev-set
CHEMBL1094208,OC(c1ccc2c(cnn2c3ccc(F)cc3)c1)(c4cccc(Cl)c4Cl)C(F)(F)F,5,Dev-set
CHEMBL3343216,OC(C1CCN(Cc2ccc(cc2)c3ccccc3)CC1)(c4ccccc4)c5ccccc5,6.68,Dev-set
CHEMBL1289169,OC[C@H]1CCCN1CCn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5,5.64,Dev-set
CHEMBL1094231,OC(c1ccc(F)c(Cl)c1)(c2ccc3c(cnn3c4ccc(F)cc4)c2)C(F)(F)F,5,Dev-set
CHEMBL3402180,OC1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C(=Cc7ncc(F)c1c67)Cl,4.22,Dev-set
CHEMBL253968,OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)nncc3c2,4,Dev-set
CHEMBL1098560,OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)c3ccc4OCOc4c3)c5ccsc5)c1CCC(=O)O,5.52,Dev-set
CHEMBL1099323,OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(c2)c3ccccc3)c4ccccc4)c1CCC(=O)O,5.52,Dev-set
CHEMBL1099330,OC(=O)CCCOc1cccc(CCCCCCOc2cc(cc(n2)c3ccccc3)c4ccccc4)c1CCC(=O)O,5.52,Dev-set
CHEMBL1644183,OC(=O)CCNC(=O)c1ccc(Cn2nc(cc2c3ccc(OC(F)(F)F)cc3)c4cc(Cl)cc(Cl)c4)cc1,5.29,Dev-set
CHEMBL214122,OC1(CCCCC1N2CCC3(CC2)C(CNC3=O)c4ccccc4)c5ccc(F)cc5,5.74,Dev-set
CHEMBL563005,OC[C@H](NC(=O)NC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccccc4,4.59,Dev-set
CHEMBL2029572,OC1(CCN(CC1)c2cc(ccn2)C(F)(F)F)C(=O)N3CC[C@@H](C3)N[C@@H]4CC[C@@](O)(CC4)c5ccc(cn5)c6ncccn6,4.52,Dev-set
CHEMBL378253,OC1(CCCCC1N2CCC3(CC2)C(CNC3=O)c4ccc(F)cc4)c5ccccc5,1.62,Dev-set
CHEMBL2323191,OC[C@@H]1OC(=O)N2[C@H]1COc3cc(ccc23)c4ccc(nc4)C#N,4.74,Dev-set
CHEMBL1475917,OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(SCc4ccc(cc4)[N+](=O)[O-])ncnc23,4.45,Dev-set
CHEMBL215022,OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2,4.52,Dev-set
CHEMBL3699577,OC[C@@H]1CCCN1Cc2nc3ccccc3n2Cc4ccc(Cl)cc4,6,Dev-set
CHEMBL2158832,OC(=O)c1cccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)c1,4.7,Dev-set
CHEMBL540930,Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl,4.5,Dev-set
CHEMBL554332,Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C=C5,4.5,Dev-set
CHEMBL2031978,Fc1ccc(cc1)C(CCCCC(=O)N2CCC(CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)c4ccc(F)cc4,6.15,Dev-set
CHEMBL2031982,Fc1ccc(cc1)C(CCCCCN2CCC(CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)c4ccc(F)cc4,7,Dev-set
CHEMBL2021948,Fc1ccc(cc1)C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,5,Dev-set
CHEMBL252429,Fc1ccc(cc1)C(=O)NC2CCc3cc(CCN4CCN(CC4)c5nsc6ccccc56)ccc23,6.9,Dev-set
CHEMBL3086036,Fc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccc(F)cc5,7,Dev-set
CHEMBL3085780,Fc1ccc(cc1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccncc5,5.08,Dev-set
CHEMBL240352,Fc1ccc(C(=O)N2CCN(C(=O)C2)c3ccc(OCCCN4CCCC4)cc3)c(F)c1,4.8,Dev-set
CHEMBL240840,Fc1ccc(\C=C\c2ccc(nc2)S(=O)(=O)c3ccc(F)cc3)cc1,5.5,Dev-set
CHEMBL397112,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F)c(Cl)c1,5.3,Dev-set
CHEMBL177807,Fc1ccc(C(=O)CN2CCC(CC2)S(=O)(=O)c3ccccc3)c(F)c1,5.2,Dev-set
CHEMBL1423,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5,7.3,Dev-set
CHEMBL46516,Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5,5.64,Dev-set
CHEMBL3634812,Fc1ccc(C(=O)C2CCN(CCCOc3ccc(cc3)c4oc5ccccc5n4)CC2)c(F)c1,6.07,Dev-set
CHEMBL146620,Fc1ccc(cc1)C(=O)CN2CCC(CC2)S(=O)(=O)c3ccccc3,5.2,Dev-set
CHEMBL207566,Fc1ccc(CCN2CCN(CC2)C(=O)c3cccc4c(c[nH]c34)C#N)c(F)c1,5.9,Dev-set
CHEMBL574837,Fc1ccc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,6.51,Dev-set
CHEMBL565031,Fc1ccc(Cl)cc1N2CCN(CCN3Cc4ccccc4C3)C2=O,4.7,Dev-set
CHEMBL216959,Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCS(=O)(=O)CC5)ccc4C3)C(=O)C2)cc1,4.62,Dev-set
CHEMBL575023,Fc1ccc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.02,Dev-set
CHEMBL150210,Fc1ccc(CCN2CCC3(CC2)CCc4ccccc4C3)c(F)c1,7.2,Dev-set
CHEMBL1935437,Fc1ccc(Cn2c(nc3ccccc23)[C@@H]4CCCNC4)cc1,5,Dev-set
CHEMBL246519,Fc1ccc(CN(C2CCOCC2)[C@H]3CCNC3)c(F)c1F,5.92,Dev-set
CHEMBL2031991,Fc1ccc(cc1)C(CCCCC(=O)N2CC[C@@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)c4ccc(F)cc4,6.1,Dev-set
CHEMBL2031990,Fc1ccc(cc1)C(CCCCC(=O)N2CC[C@H](CNC(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)c4ccc(F)cc4,6.12,Dev-set
CHEMBL3605277,Fc1ccc(cc1)C(=O)N2CCc3nc(COc4cccc(F)c4)oc3C2,5,Dev-set
CHEMBL1673442,Fc1ccc(cc1)C(=O)N2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,6.97,Dev-set
CHEMBL555349,Fc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.5,Dev-set
CHEMBL1957816,Fc1ccc(CCN2CCN(CC2)C(=O)c3cccn4ccnc34)c(F)c1,5.72,Dev-set
CHEMBL442290,Fc1ccc(cc1)C(=O)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23,7.1,Dev-set
CHEMBL1084033,Fc1ccc(cc1)C(Cc2ccccc2OC(F)(F)F)N3CCNCC3,5.09,Dev-set
CHEMBL395458,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F)c(c1)C#N,5.8,Dev-set
CHEMBL207850,Fc1ccc(cc1)S(=O)(=O)N2CCN(CCc3ccc(F)cc3F)CC2,5.3,Dev-set
CHEMBL210849,Fc1ccc(cc1)S(=O)(=O)N2CCC(=CC2)CCc3ccc(F)cc3F,5,Dev-set
CHEMBL83894,Fc1ccc(cc1)N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2,6.7,Dev-set
CHEMBL207064,Fc1ccc(cc1)S(=O)(=O)N2CCC(F)(CCc3ccc(F)cc3F)CC2,5,Dev-set
CHEMBL1289386,Fc1ccc(cc1)N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,6.1,Dev-set
CHEMBL2046892,Fc1ccc(cc1)N(CCNCCc2ccccc2)c3ccc(F)cc3,7.4,Dev-set
CHEMBL379850,Fc1ccc(cc1)S(=O)(=O)N2CCC(CCc3ccc(F)cc3F)CC2,5,Dev-set
CHEMBL1290038,Fc1ccc(cc1)N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(ccc5[nH]4)C#N)OC2=O,5.8,Dev-set
CHEMBL382720,Fc1ccc(cc1)C23CC(C(CCC2NCc4cc(OC(F)(F)F)ccc4OC5CC5)N3)C(=O)NS(=O)(=O)c6ccccc6,5.2,Dev-set
CHEMBL202775,Fc1ccc(cc1)C23CC(CNS(=O)(=O)c4ccccc4)C(CCC2NCc5cc(OC(F)(F)F)ccc5OC6CC6)N3,6.7,Dev-set
CHEMBL3582308,Fc1ccc(cc1)c2c[nH]c(n2)[C@@H]3CCc4[nH]c5ccccc5c4C3,7.3,Dev-set
CHEMBL2204941,Fc1ccc(cc1)c2c[nH]c(n2)[C@H]3Cc4c([nH]c5ccccc45)[C@H](N3)C6CCOCC6,6.4,Dev-set
CHEMBL358075,Fc1ccc(cc1)S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2,6.1,Dev-set
CHEMBL2070936,Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4.5,Dev-set
CHEMBL2046895,Fc1ccc(cc1)N(CCNC(=O)CCc2ccccc2)c3ccc(F)cc3,6.72,Dev-set
CHEMBL175832,Fc1ccc(cc1)S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2,5.3,Dev-set
CHEMBL1108,Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34,7.49,Dev-set
CHEMBL1402894,Fc1ccc(cc1)C(=O)CCCN2CCC(C=C2)N3C(=O)Nc4ccccc34,6.05,Dev-set
CHEMBL468176,Fc1ccc(c(Cl)c1)c2noc(n2)C3CCN(CC3)c4cnc5ccc(Cl)cc5c4,6.3,Dev-set
CHEMBL94417,Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5,6.1,Dev-set
CHEMBL240865,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F)c(F)c1,5,Dev-set
CHEMBL240454,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F)cc1,5,Dev-set
CHEMBL1098554,Fc1ccc(C2=CC=CC3=C(C(=O)C=CN23)c4cc(ccc4F)c5ocnn5)c(F)c1,4.7,Dev-set
CHEMBL1215691,Fc1ccc(cc1)[C@H]2CC(=NN2c3ccc(cc3)C#N)c4ccc5NC(=O)Oc5c4,7.54,Dev-set
CHEMBL2069397,Fc1ccc(cc1)N2CC(CC2=O)c3onc(n3)c4cccc(Cl)c4,5.52,Dev-set
CHEMBL12186,Fc1ccc(cc1)n2cc(C3=CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25,8,Dev-set
CHEMBL2046893,Fc1ccc(cc1)N(CCNCCCc2ccccc2)c3ccc(F)cc3,8.62,Dev-set
CHEMBL273235,Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24,6.69,Dev-set
CHEMBL2312923,Fc1ccc(c(NP(=O)(c2ccccc2)c3ccccc3)c1)n4cccn4,4.48,Dev-set
CHEMBL1098524,Fc1ccc(C2=CC=CC3=C(C(=O)C=CN23)c4c(F)cccc4F)c(F)c1,4.7,Dev-set
CHEMBL12713,Fc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25,7.85,Dev-set
CHEMBL565073,Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c5cccnc5,5.66,Dev-set
CHEMBL147431,Fc1ccc(CCN2CCC3(CC2)CCc4ccccc4O3)c(F)c1,7,Dev-set
CHEMBL147048,Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c3cccc(c3)C#N)c(F)c1,5.7,Dev-set
CHEMBL145939,Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c3ccccc3)c(F)c1,6,Dev-set
CHEMBL146998,Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c3ccccc3C#N)c(F)c1,5.4,Dev-set
CHEMBL368816,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccc(cc3)C#N)c(F)c1,5.6,Dev-set
CHEMBL176109,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccc(cc3)N4CCC4)c(F)c1,5,Dev-set
CHEMBL178055,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccc(cc3)n4cccn4)c(F)c1,5,Dev-set
CHEMBL174049,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccc(cc3)n4ccnn4)c(F)c1,5,Dev-set
CHEMBL175544,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccc(Cl)cc3)c(F)c1,6.4,Dev-set
CHEMBL562176,Fc1ccc(cc1C#N)N2CCN(CCN3Cc4ccccc4C3)C2=O,5,Dev-set
CHEMBL3417055,Fc1ccc(cc1F)n2cc(NCCN3CCC(F)(F)CC3)nn2,5,Dev-set
CHEMBL2326686,Fc1ccc(cc1Cl)C2CNCC=CC2,4.64,Dev-set
CHEMBL584766,Fc1ccc(cc1C#N)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,7,Dev-set
CHEMBL2047521,Fc1ccc(cc1F)C(=O)Nc2cnc(Cl)nc2,4.52,Dev-set
CHEMBL1082452,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)c(F)c1,5,Dev-set
CHEMBL3417047,Fc1ccc(cc1F)n2cc(NCCN3CCCCC3)nn2,5.66,Dev-set
CHEMBL562983,Fc1ccc(cc1Cl)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.3,Dev-set
CHEMBL2158823,OC(=O)c1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL1824033,OC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL3128194,Nc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5ccccc5)cc3,4.9,Dev-set
CHEMBL3263285,OC(=O)c1cccc(c1)C2CCN(CC2)[C@@H]3C[C@H]4OCC[C@]4(C3)C(=O)N5COc6ccc(cc6C5)C(F)(F)F,4.54,Dev-set
CHEMBL2158822,OC(=O)c1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5.8,Dev-set
CHEMBL2386114,OC(=O)c1cccc(CN2C(=O)\C(=C(/c3ccccc3)\c4ccc(Cl)cc4)\c5ccccc25)c1,4.7,Dev-set
CHEMBL2171024,OC(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5,Dev-set
CHEMBL2158831,OC(=O)c1ccccc1CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.9,Dev-set
CHEMBL206307,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3C#N)c(F)c1,5,Dev-set
CHEMBL206308,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3c4cccc5ccccc45)c(F)c1,5,Dev-set
CHEMBL380682,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3c4cccc5cccnc45)c(F)c1,5,Dev-set
CHEMBL210413,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3Cl)c(F)c1,5,Dev-set
CHEMBL209415,Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3F)c(F)c1,5,Dev-set
CHEMBL2164047,Fc1ccc(CCN2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O)nc1,5.28,Dev-set
CHEMBL150220,Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c3ccc(cc3)C#N)c(F)c1,6.3,Dev-set
CHEMBL149429,Fc1ccc(CCN2CCC(CC2)S(=O)(=O)c3ccc(Cl)cc3)c(F)c1,6.8,Dev-set
CHEMBL554073,Fc1ccc(cc1C#N)N2CCN(CCN3CCC(CC3)C(F)(F)F)C2=O,5.2,Dev-set
CHEMBL559060,Fc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)NCC5CCOCC5)cc1,6.4,Dev-set
CHEMBL3417061,Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1F,5,Dev-set
CHEMBL3417070,Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1,5,Dev-set
CHEMBL556449,Fc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)n5ccnc5)cc1,6.9,Dev-set
CHEMBL3417059,Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1,5,Dev-set
CHEMBL1935433,Fc1ccc(Cn2c(nc3ccccc23)C4CCCN(CC(=O)N5CCCCC5)C4)cc1,5.5,Dev-set
CHEMBL2012295,Fc1ccc(CN2CCC(CC2)Oc3ncnc4c3ccn4Cc5ccccc5)nc1,6,Dev-set
CHEMBL3417069,Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F,5,Dev-set
CHEMBL214983,Fc1ccc(CCN2CCN([C@H]3CCc4cc(Cn5ccnc5)ccc4C3)C(=O)C2)cc1,5.4,Dev-set
CHEMBL217875,Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCOCC5)ccc4C3)C(=O)C2)cc1,4.96,Dev-set
CHEMBL175586,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccccc3)c(F)c1,5.6,Dev-set
CHEMBL177416,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3ccccc3F)c(F)c1,6.4,Dev-set
CHEMBL1935442,Fc1ccc(Cn2c(nc3ccccc23)[C@H]4CNCCO4)cc1,5.47,Dev-set
CHEMBL61301,Fc1ccc(Cn2c(NC3CCNCC3)nc4ccccc24)cc1,7.55,Dev-set
CHEMBL146595,Fc1ccc(CCN2CCC3(CC2)CCc4ccccc4S3(=O)=O)c(F)c1,6.2,Dev-set
CHEMBL216486,Fc1ccc(CCN2CCN([C@H]3CCc4cc(CN5CCC(CC5)C(F)(F)F)ccc4C3)C(=O)C2)cc1,5.7,Dev-set
CHEMBL513258,Fc1ccc(CC2(CCNC2)c3ccc4[nH]ccc4c3)cc1,5.05,Dev-set
CHEMBL589833,Fc1ccc(CC2=CNC(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N4CCC(CC4)N5CCCC5,5.1,Dev-set
CHEMBL606029,Fc1ccc(CC2=CNC(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N4CCC5(CCCN5)CC4,4.92,Dev-set
CHEMBL1083415,Fc1ccc(CCc2ccc(cc2)S(=O)(=O)c3ccccc3)c(F)c1,5,Dev-set
CHEMBL240839,Fc1ccc(CCc2ccc(cn2)S(=O)(=O)c3ccc(F)cc3)cc1,5.1,Dev-set
CHEMBL240246,Fc1ccc(CCc2ccc(nc2)S(=O)(=O)c3ccc(F)cc3)cc1,5.2,Dev-set
CHEMBL207386,Fc1ccc(CCC2CCN(CC2)C(=O)c3cccc4cccnc34)c(F)c1,5,Dev-set
CHEMBL210230,Fc1ccc(CCC2CCN(CC2)C(=O)c3ccccc3F)c(F)c1,5,Dev-set
CHEMBL1094525,Fc1ccc(Cn2c(nc3ccccc23)C4CCCN(C4)C5CCCCC5)cc1,6,Dev-set
CHEMBL552026,Fc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)N5CCCCC5=O)cc1,5.1,Dev-set
CHEMBL1935434,Fc1ccc(Cn2c(nc3ccccc23)C4CCCN(CC(=O)N5CCOCC5)C4)cc1,5.5,Dev-set
CHEMBL1935446,Fc1ccc(Cn2c(nc3ccccc23)[C@H]4CNCCS4)cc1,6.05,Dev-set
CHEMBL558339,Fc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)n5cccc5)cc1,6.8,Dev-set
CHEMBL177401,Fc1ccc(CCN2CCC(F)(CC2)S(=O)(=O)c3cccc(F)c3)c(F)c1,5.8,Dev-set
CHEMBL551347,Fc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)n5cccn5)cc1,5.5,Dev-set
CHEMBL1935435,Fc1ccc(Cn2c(nc3ccccc23)C4CCCN(Cc5occn5)C4)cc1,5.5,Dev-set
CHEMBL3605139,NC1CC1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,6.7,Dev-set
CHEMBL473479,Nc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)N3CCC4(CCCN4)CC3)c5cccs5,4.6,Dev-set
CHEMBL495702,Nc1ccc(cc1N)c2cccs2,5.8,Dev-set
CHEMBL1091836,Nc1cc(CN2CCC(CC2)N(C(=O)NCc3ccc(F)cc3)c4ccc(Cl)cc4)ccn1,6.42,Dev-set
CHEMBL473484,Nc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)N3CCC4(CCCN4)CC3)c5ccccc5,4.91,Dev-set
CHEMBL3703247,NC1=NC2(CO1)c3cc(Nc4ncccc4Cl)ccc3OCC25COC5,5,Dev-set
CHEMBL473475,Nc1ccc(cc1NC(=O)c2ccc(CN3CCC4(CCCN4)CC3)cc2)c5cccc(F)c5,6.78,Dev-set
CHEMBL473485,Nc1ccc(cc1N)c2ccsc2,5.82,Dev-set
CHEMBL3703265,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(OCC(F)(F)C(F)F)c5,5.78,Dev-set
CHEMBL3703259,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(OCC(F)(F)F)c5,5.24,Dev-set
CHEMBL3703297,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cccnc5F,5,Dev-set
CHEMBL3703263,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cnc6[nH]cc(Cl)c6c5,5.35,Dev-set
CHEMBL3650820,NC1=NC2(CO1)c3cc(NC(=O)c4ncc(Br)cn4)ccc3OCC25CC5,5,Dev-set
CHEMBL219804,Nc1cc2N(C(=O)C=Cc2c(n1)c3ccc(F)cc3F)c4c(F)cccc4F,5.3,Dev-set
CHEMBL3703301,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(Cl)c5,5.54,Dev-set
CHEMBL3703261,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(OC(F)F)c5,5.56,Dev-set
CHEMBL2012027,Nc1ccnc(Nc2ccc(Oc3ccccc3Cl)cc2)n1,5.9,Dev-set
CHEMBL284348,Nc1ccncc1,2.36,Dev-set
CHEMBL575453,Nc1cnc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,3.88,Dev-set
CHEMBL573493,Nc1cnc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,4.4,Dev-set
CHEMBL2012044,Nc1cncc(Nc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)n1,5.6,Dev-set
CHEMBL2011946,Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1,6.8,Dev-set
CHEMBL2012017,Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1,5.5,Dev-set
CHEMBL2012040,Nc1cncc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1,6,Dev-set
CHEMBL3703234,NC1=NC2(CO1)c3cc(NC(=O)c4ncc(Cl)cc4F)ccc3OCC25CC5,5,Dev-set
CHEMBL2165819,Nc1c(cnc2ccnn12)c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,3.52,Dev-set
CHEMBL3650843,NC1=NC2(COC1)c3cc(ccc3OCC24CC4)c5cncnc5,5,Dev-set
CHEMBL3650823,NC1=NC2(CO1)c3cc(NC(=O)c4ncc(cc4Cl)C#N)ccc3OCC25CC5,5,Dev-set
CHEMBL1106,NC1=NCC2N1c3ccccc3Cc4ccccc24,4.04,Dev-set
CHEMBL502393,Nc1ccc(cn1)c2nnc([nH]2)C3CCN(Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)CC3,5,Dev-set
CHEMBL2017974,Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,4.52,Dev-set
CHEMBL464251,NC1=NC2=C(N=CC(=O)N2)C(=O)N1,4.75,Dev-set
CHEMBL3703258,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(c5)C6CC6,5.46,Dev-set
CHEMBL575685,Nc1ccc(cn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,3.72,Dev-set
CHEMBL575241,Nc1ccc(cn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,4.71,Dev-set
CHEMBL513568,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4)CC3)c5cccs5,5,Dev-set
CHEMBL511797,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4)CC3)c5ccsc5,5.9,Dev-set
CHEMBL470148,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCCC4O)CC3)c5cccs5,5,Dev-set
CHEMBL471219,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCN(CC(=O)O)C4)CC3)c5cccs5,5.5,Dev-set
CHEMBL1256693,Nc1ccc(CCN2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1,5.65,Dev-set
CHEMBL552741,Nc1ccc(Cl)cc1N,4.4,Dev-set
CHEMBL486152,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)N4)c5cccs5,4.84,Dev-set
CHEMBL253868,Nc1ccc(cc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c4ccccc4,5.52,Dev-set
CHEMBL514304,Nc1ccc(cc1NC(=O)c2ccc(CN3CCC4(CCCN4)CC3)cc2)c5ccsc5,5.83,Dev-set
CHEMBL511984,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)C4)c5cccs5,5.1,Dev-set
CHEMBL469514,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4=O)CC3)c5cccs5,4.74,Dev-set
CHEMBL82846,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,4.1,Dev-set
CHEMBL470798,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CCN(C4)c5ncccn5)c6cccs6,5.5,Dev-set
CHEMBL513027,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)NC(=O)NC4=O)c5cccs5,5,Dev-set
CHEMBL3703294,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncnc5,5,Dev-set
CHEMBL3650827,NC1=NC2(CO1)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3OCC25CC5,5.44,Dev-set
CHEMBL3703292,NC1=NC2(CO1)c3cc(ccc3OCC24CCCO4)c5cncnc5,5,Dev-set
CHEMBL3703260,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cncc(OCC(F)F)c5,5.16,Dev-set
CHEMBL3703237,NC1=NC2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3OCC25CC5,5.66,Dev-set
CHEMBL3703262,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cnc6[nH]ccc6c5,5.04,Dev-set
CHEMBL3703236,NC1=NC2(CO1)c3cc(NC(=O)c4ccc(F)cn4)ccc3OCC25CC5,5,Dev-set
CHEMBL3703239,NC1=NC2(CO1)c3cc(ccc3OCC24COC4)c5cc(Cl)cnc5F,5,Dev-set
CHEMBL472251,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4)CC3)c5cc[nH]n5,5,Dev-set
CHEMBL471824,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4)CC3)c5ccccc5,6.2,Dev-set
CHEMBL469950,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)NCNC4=O)c5cccs5,5.1,Dev-set
CHEMBL470147,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCCC4=O)CC3)c5cccs5,5,Dev-set
CHEMBL473271,Nc1ccc(cc1NC(=O)c2ccc(CN3CCC4(CCCN4)CC3)cc2)c5ccccc5F,6.74,Dev-set
CHEMBL3703295,NC1=NC2(CO1)c3cc(ccc3OCC24CCC4)c5cncnc5,5.28,Dev-set
CHEMBL472261,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCN(CC(F)(F)F)C4)CC3)c5cccs5,5.7,Dev-set
CHEMBL513250,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CCN(CCO)C4)CC3)c5cccs5,5.2,Dev-set
CHEMBL2012037,Nc1ccnc(Nc2ccc(Oc3ccc(cc3)C(F)(F)F)cc2)n1,6,Dev-set
CHEMBL522317,Nc1ccnc(c1)N2CCC(CC2)(NC(=O)c3ccccn3)c4ccccc4,6.3,Dev-set
CHEMBL493744,Nc1ccnc(c1)N2CCC(CC2)(C(=O)N3CCc4ccccc4C3)c5ccccc5,7.5,Dev-set
CHEMBL3286739,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)O4,5,Dev-set
CHEMBL493752,Nc1ccnc(c1)N2CCC(CC2)(NC(=O)[C@@H]3CCCO3)c4ccccc4,5,Dev-set
CHEMBL523504,Nc1ccnc(c1)N2CCC(CC2)N3C(=O)N(CC4CC4)c5cccnc35,6.1,Dev-set
CHEMBL493781,Nc1ccnc(c1)N2CCC(CC2)N(C(=O)C3CC3)c4ccccn4,5,Dev-set
CHEMBL521830,Nc1ccnc(c1)N2CCC(CC2)(C(=O)Nc3ccc4ccccc4n3)c5ccccc5,7.8,Dev-set
CHEMBL522854,Nc1ccnc(c1)N2CCC(CC2)N3C(=O)N(c4ccccc4)c5cccnc35,6,Dev-set
CHEMBL447558,Nc1ccc(cn1)c2nnc([nH]2)C3CCN(Cc4ccc(cc4)c5nc6nc(ccc6nc5c7ccccc7)N8CCN(CCO)CC8)CC3,5,Dev-set
CHEMBL503810,Nc1ccc(cn1)c2nnc([nH]2)C3CCN(Cc4ccc(cc4)c5nc6nc(ncc6cc5c7ccccc7)N8CCN(CCO)CC8)CC3,5.13,Dev-set
CHEMBL1829627,Nc1ccc(nc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.43,Dev-set
CHEMBL338790,Nc1ccc2C(=O)NC(=O)c3cccc1c23,5.3,Dev-set
CHEMBL417727,Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,5.9,Dev-set
CHEMBL83154,Nc1ccc2cc3ccccc3cc2c1,5.3,Dev-set
CHEMBL404000,NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12,6.2,Dev-set
CHEMBL3422948,Nc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,8.49,Dev-set
CHEMBL2325733,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CS(=O)(=O)N)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL2325738,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4,4,Dev-set
CHEMBL2315933,Nc1cccnc1[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,5.08,Dev-set
CHEMBL2325737,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CO)c4ccc(Cl)cc4,4,Dev-set
CHEMBL3605138,NC1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,5.43,Dev-set
CHEMBL598194,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4,5.28,Dev-set
CHEMBL2325734,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCS(=O)(=O)N)c4ccc(Cl)cc4,4.48,Dev-set
CHEMBL3261925,NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)C#N,4.48,Dev-set
CHEMBL486737,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CCN(C4)S(=O)(=O)c5ccccc5)C3,4.5,Dev-set
CHEMBL520050,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNc5ccccc45,4.73,Dev-set
CHEMBL493516,Nc1ccnc(c1)N2CCC(CC2)N(C(=O)C3CCCCC3)c4ccccn4,5,Dev-set
CHEMBL487346,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CC3)N(CNC4=O)c5ccccc5,4.5,Dev-set
CHEMBL3617456,NC1CCN(CC1)c2nc(N)nc3cc(sc23)c4ccc(cc4)C(F)(F)F,5.21,Dev-set
CHEMBL499776,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CCNC4)CC3,4.67,Dev-set
CHEMBL486738,Nc1ccccc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNCc5ccccc45,5.8,Dev-set
CHEMBL1829626,Nc1cccnc1[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.36,Dev-set
CHEMBL257176,Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N,4.5,Dev-set
CHEMBL1935574,Nc1nc(N2CCNCC2)c3ccc(cc3n1)c4occc4,5.5,Dev-set
CHEMBL3617452,Nc1nc(NC2CCNC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F,5.62,Dev-set
CHEMBL3617353,Nc1nc(NC2CCNCC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F,6.05,Dev-set
CHEMBL3617454,Nc1nc(NC2CCOCC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F,6.15,Dev-set
CHEMBL1592139,Nc1nc(SCc2ccc(cc2)[N+](=O)[O-])c3ncn([C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c3n1,4.7,Dev-set
CHEMBL3128200,Nc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5ccc(F)cc5)cc3,5.25,Dev-set
CHEMBL3128198,Nc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5cccc(Cl)c5)cc3,5.82,Dev-set
CHEMBL3128199,Nc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5cccc(F)c5)cc3,5.4,Dev-set
CHEMBL2012032,Nc1ccnc(Nc2ccc(Oc3ccc(cc3)C#N)cc2)n1,5.9,Dev-set
CHEMBL2012028,Nc1ccnc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1,5.7,Dev-set
CHEMBL2012030,Nc1ccnc(Nc2ccc(Oc3ccc(cc3)C4CC4)cc2)n1,6.3,Dev-set
CHEMBL492553,Nc1ccnc(c1)N2CCC3(CC2)OC(c4ccccc4)c5ccccc35,7.7,Dev-set
CHEMBL2011950,Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1,6.4,Dev-set
CHEMBL2010816,Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1,5.07,Dev-set
CHEMBL2012038,Nc1ccnc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1,7,Dev-set
CHEMBL2012014,Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1,7.3,Dev-set
CHEMBL255245,Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3Cl,4.65,Dev-set
CHEMBL1488668,Nc1ccccc1C(=O)OCCc2ccccc2,4.4,Dev-set
CHEMBL493973,Nc1ccnc(c1)N2CCC(CC2)N3C(=O)N(Cc4ccccc4)c5cccnc35,6.3,Dev-set
CHEMBL403813,Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3C#N,4.6,Dev-set
CHEMBL272980,Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2,4.52,Dev-set
CHEMBL403812,Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3F,4.6,Dev-set
CHEMBL2178221,Nc1ccccc1NC(=O)\C=C\c2ccc(cc2)[C@H]3CN(CCO)C[C@@H]3C(=O)Nc4ccc(Cl)cc4,4.82,Dev-set
CHEMBL27759,Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2,4.52,Dev-set
CHEMBL2315929,Nc1cnccc1[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.34,Dev-set
CHEMBL3605014,NC1COCC1Oc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,5.44,Dev-set
CHEMBL1684585,Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c4ccccc4)cc2)cs1,4.95,Dev-set
CHEMBL3289798,Nc1nc(cn1CC(O)c2ccc(cc2Cl)C(F)(F)F)c3ccc(F)cc3,4.6,Dev-set
CHEMBL3289797,Nc1nc(cn1CC(O)c2ccc(Cl)cc2Cl)C3CC3,5.35,Dev-set
CHEMBL585,Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,4.45,Dev-set
CHEMBL2376793,Nc1nc(N2CCNCC2)c3ccc(cc3n1)C4CC4,5.3,Dev-set
CHEMBL2376789,Nc1nc(N2CCNCC2)c3ccc(cc3n1)C4CCCC4,5.5,Dev-set
CHEMBL474890,Nc1ccc(cc1NC(=O)c2ccc(CN3CCC4(CCCN4)CC3)cc2)c5cccs5,5.8,Dev-set
CHEMBL2022938,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCCC4)nn3,5.2,Dev-set
CHEMBL2012298,Fc1ccccc1Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc23,5.7,Dev-set
CHEMBL2021936,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCN5CCC4CC5)nn3,4.9,Dev-set
CHEMBL2022496,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCCC4)nn3,5.1,Dev-set
CHEMBL2022741,FC1CCN(CCCCNc2oc(nn2)c3ccc(NC(=O)c4ccccc4F)cc3)CC1,4.8,Dev-set
CHEMBL2022503,FC1CCN(CCCNc2oc(nn2)c3ccc(NC(=O)c4ccccc4F)cc3)CC1,5.1,Dev-set
CHEMBL2324511,Fc1cn(C[C@H]2CN(C(=O)O2)c3ccc(N4CCC(=CC#N)CC4)c(F)c3)nn1,5.63,Dev-set
CHEMBL2012180,Fc1cn(Cc2ccccc2)c3ncnc(OC4CCN(Cc5cscn5)CC4)c13,5.6,Dev-set
CHEMBL1957287,Fc1ccccc1c2nc3ccn(Cc4ccc(nn4)c5ccc(cc5C(F)(F)F)C(F)(F)F)cc3n2,6.1,Dev-set
CHEMBL2022502,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCC(F)(F)CC4)nn3,4.2,Dev-set
CHEMBL393168,Fc1ccccc1c2onc(COc3ccc4CCC(N5CCN(CC5)C6CCCC6)c4c3)n2,6.2,Dev-set
CHEMBL597737,Fc1ccccc1c2ccc3oc(nc3n2)N4CCN5CCC4CC5,5.55,Dev-set
CHEMBL2022504,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4C[C@@H]5CC[C@H]4C5)nn3,5.2,Dev-set
CHEMBL2022498,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCOCC4)nn3,4.7,Dev-set
CHEMBL2022499,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCCC4)nn3,5.1,Dev-set
CHEMBL2022729,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCCN4CCOCC4)nn3,4.53,Dev-set
CHEMBL240864,Fc1ccccc1S(=O)(=O)c2ccc(\C=C\c3ccncc3)nc2,5.4,Dev-set
CHEMBL3393710,Fc1cccnc1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,5.52,Dev-set
CHEMBL3577960,FC1CCN(Cc2ccc(cc2)C(=O)N3CCN(CC3)C4CC4)CC1,5,Dev-set
CHEMBL3577959,FC1CCN(Cc2ccc(cc2)C(=O)N3CCN(CC3)C4CCC4)CC1,5,Dev-set
CHEMBL22511,N[C@@H](C1CCCCC1)C(=O)N2CC[C@H](F)C2,4,Dev-set
CHEMBL206115,N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3cccc(O)c3)c4cc(F)ccc4F,5.25,Dev-set
CHEMBL1644609,N#Cc1ccccc1c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)n2,5.1,Dev-set
CHEMBL23981,N[C@@H](C1CCCCC1)C(=O)N2CC[C@@H](F)C2,4,Dev-set
CHEMBL2164044,Fc1cnc(CCN2C(C(=O)NCc3ccc(F)c(c3)C(F)(F)F)c4ccccc4C2=O)nc1,4.48,Dev-set
CHEMBL2164366,Fc1cnc(CCN2C(C(=O)NCc3ccc(OC(F)(F)F)cc3)c4ccccc4C2=O)nc1,5.26,Dev-set
CHEMBL2164042,Fc1cnc(CCN2C(C(=O)NCc3cccc(OC(F)(F)F)c3)c4ccccc4C2=O)nc1,4.62,Dev-set
CHEMBL3422981,Fc1cnc2c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)ccnc2c1,7.78,Dev-set
CHEMBL2012259,Fc1ccccc1Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23,5.8,Dev-set
CHEMBL1642471,Fc1ccccc1COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3,8.37,Dev-set
CHEMBL1289268,Fc1ccccc1N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,5.2,Dev-set
CHEMBL3310484,Fc1ccccc1OC(CC2CNC2)c3ccc(Cl)c(F)c3,5.85,Dev-set
CHEMBL3121667,Fc1ccccc1c2nc3ccn(Cc4onc(c4)c5ccc(cc5C(F)(F)F)C(F)(F)F)cc3n2,6.1,Dev-set
CHEMBL3237443,Fc1nccc2c3cnc(Nc4ccc(cn4)N5CCNCC5)nc3n(C6CCCC6)c12,6.14,Dev-set
CHEMBL495278,N#Cc1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,7,Dev-set
CHEMBL3422961,Fc1cnc2cc(Cl)cnc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5,8.49,Dev-set
CHEMBL3422959,Fc1cnc2cc(cnc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)C(F)(F)F,9.05,Dev-set
CHEMBL457930,N#Cc1cc2cc(ccc2[nH]1)C3(Cc4ccccc4)CCNC3,5.85,Dev-set
CHEMBL469810,N#Cc1ccc2cc(CO[C@H]3CCNC3)ccc2c1,5.3,Dev-set
CHEMBL572558,N#Cc1ccc(cc1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,5.95,Dev-set
CHEMBL1644605,N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)nc(c1)c4ccccc4,6.9,Dev-set
CHEMBL3400819,Fc1cnc2C=CC(=O)N3CC(CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c1c23,4.82,Dev-set
CHEMBL3400820,Fc1cnc2C=CC(=O)N3CC(F)(CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c1c23,4.86,Dev-set
CHEMBL597440,Fc1cnc2nc(oc2c1)N3CCN4CCC3CC4,5.06,Dev-set
CHEMBL2207735,Fc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1,5,Dev-set
CHEMBL3422947,Fc1cnc2ccc(nc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)C#N,8.41,Dev-set
CHEMBL3422950,Fc1cnc2ccc(nc2c1CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)N7CCOCC7,7.94,Dev-set
CHEMBL2424930,Fc1cnc2C=CC(=O)N3C[C@@](F)(CN4CCC(CC4)NCc5cc6OCCOc6cn5)c1c23,4.8,Dev-set
CHEMBL2424931,Fc1cnc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6cn5)c1c23,3.91,Dev-set
CHEMBL3408392,N#Cc1c(cc(nc1\N=C\2/SC=C(N2c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6,5.17,Dev-set
CHEMBL3318986,Fc1cnc2C=CC(=O)N(CCN3CCN(CC3)c4nc5cc(ccc5[nH]4)C(F)(F)F)c2c1,6,Dev-set
CHEMBL1644612,N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ncccc4C#N,5.4,Dev-set
CHEMBL3408382,N#Cc1c(cc(nc1\N=C\2/SC(=NN2c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6,5.12,Dev-set
CHEMBL2022497,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCN4CCOCC4)nn3,4.5,Dev-set
CHEMBL2023921,Fc1ccccc1C(=O)Nc2ccc(cc2F)c3oc(NCCCN4CCCCC4)nn3,5.2,Dev-set
CHEMBL1083426,Fc1ccccc1C(Cc2ccccc2OC(F)(F)F)N3CCNCC3,6.12,Dev-set
CHEMBL3322590,Fc1ccccc1C2=CNC=C(C(=O)Nc3ccc4\C(=C\c5ccc[nH]5)\C(=O)Nc4c3)C2=O,4,Dev-set
CHEMBL2146851,N#Cc1ccc(CCN2CCN(CCc3ccc4nonc4c3)CC2)cc1,7.38,Dev-set
CHEMBL1289819,Fc1ncccc1N2C[C@@]3(CC[C@@H](CC3)c4nc5cc(OC(F)(F)F)ccc5[nH]4)OC2=O,4.8,Dev-set
CHEMBL444985,N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1,5.5,Dev-set
CHEMBL2146868,N#Cc1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1,7.92,Dev-set
CHEMBL575475,Fc1ncccc1c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,5.58,Dev-set
CHEMBL1644611,N#Cc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ccccn4,5.8,Dev-set
CHEMBL1929387,N#C[C@@H]1CCCN1C(=O)CNC(C)(C)CNC(=O)c(cn2)cn(c23)nc(C)c3,3.3,Dev-set
CHEMBL582876,Fc1ncccc1c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.87,Dev-set
CHEMBL204459,N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F,5.19,Dev-set
CHEMBL3084949,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2cccc3ccccc23)C(=O)N4CCSC4,4.7,Dev-set
CHEMBL279944,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)OCc2ccccc2)C(=O)N3CCC(F)(F)C3,4.38,Dev-set
CHEMBL3084953,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)Nc2ccc(I)cc2)C(=O)N3CCSC3,5.7,Dev-set
CHEMBL3084944,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2cccc3ccccc23)C(=O)N4CCCC4,4.8,Dev-set
CHEMBL23891,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)OCc2ccccc2)C(=O)N3CC[C@H](F)C3,4.4,Dev-set
CHEMBL1829637,N[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccccc4,5.21,Dev-set
CHEMBL22679,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)OCc2ccccc2)C(=O)N3CCCC3,4.4,Dev-set
CHEMBL277693,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)OCc2ccccc2)C(=O)N3CC[C@@H](F)C3,4.37,Dev-set
CHEMBL1084403,N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3,6.2,Dev-set
CHEMBL1524617,N#CSCSC#N,4.5,Dev-set
CHEMBL170408,N(c1ccccc1)c2cccc3ccccc23,4.55,Dev-set
CHEMBL573540,N(N=Nc1ccccc1)c2ccccc2,4.4,Dev-set
CHEMBL1333512,N(c1ccccc1)c2ccc(Nc3ccccc3)cc2,4.7,Dev-set
CHEMBL283368,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccccc2C(F)(F)F)C(=O)N3CCSC3,4.41,Dev-set
CHEMBL572737,N#Cc1cncc(c1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.18,Dev-set
CHEMBL578862,N#Cc1cncc(c1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,5.91,Dev-set
CHEMBL486770,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)COC(=O)N4)c5cccs5,4.5,Dev-set
CHEMBL521193,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)N(CNC4=O)c5ccccc5)c6cccs6,5.2,Dev-set
CHEMBL3286736,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)O4)c5ccc(F)cc5,6.2,Dev-set
CHEMBL3286735,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)O4)c5ccccc5,5.5,Dev-set
CHEMBL473478,Nc1ccc(cc1NC(=O)c2ccc(CN3CCC4(CCNC4)CC3)cc2)c5ccc(F)cc5,6.63,Dev-set
CHEMBL253869,Nc1ccc(cc1NC(=O)c2ccc(CNC(=O)CCc3cccnc3)cc2)c4ccccc4,5.43,Dev-set
CHEMBL470791,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC4=O)c5cccs5,4.96,Dev-set
CHEMBL511625,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNc5ccccc45)c6cccs6,4.99,Dev-set
CHEMBL278558,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccc(F)c(F)c2)C(=O)N3CCCC3,4.5,Dev-set
CHEMBL22359,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccc(F)c(F)c2)C(=O)N3CCSC3,5.2,Dev-set
CHEMBL23924,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccc(F)c(F)c2)C(=O)N3CC[C@@H](F)C3,4.14,Dev-set
CHEMBL558459,N(Nc1ccccc1)c2ccccc2,4.45,Dev-set
CHEMBL3286732,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)O4)c5cccs5,4.52,Dev-set
CHEMBL3286733,Nc1ccc(cc1NC(=O)c2ccc(nc2)N3CCC4(CC3)CNC(=O)O4)c5ccsc5,4.5,Dev-set
CHEMBL23660,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccc(F)c(F)c2)C(=O)N3CC[C@H](F)C3,4.72,Dev-set
CHEMBL23110,N[C@@H]([C@@H]1CC[C@H](CC1)NC(=O)c2ccc(F)c(F)c2)C(=O)N3CCC(F)(F)C3,4.8,Dev-set
CHEMBL1543632,N(c1ccccc1)c2ccc3ccccc3c2,4.6,Dev-set
CHEMBL281178,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N3CC[C@H](F)C3,5.3,Dev-set
CHEMBL423108,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N3CCC(F)(F)C3,5.3,Dev-set
CHEMBL23979,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N3CCCC3,5.2,Dev-set
CHEMBL25211,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N3CCSC3,5.6,Dev-set
CHEMBL2022467,N[C@@H]1CCCN(C1)C2=Nc3[nH]c(Br)cc3C(=O)N2Cc4ccccc4C#N,3.52,Dev-set
CHEMBL3355573,N[C@@H](CN1C(=O)C=Nc2ccc(F)cc12)[C@@H]3CC[C@H](CC3)NCc4ncc5OCC(=O)Nc5n4,3.48,Dev-set
CHEMBL3580776,N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]3CCc4cc(F)c(F)cc34,4.7,Dev-set
CHEMBL1834649,N[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,4.3,Dev-set
CHEMBL280658,N[C@@H](C1CCCCC1)C(=O)N2CCC(F)(F)C2,4.05,Dev-set
CHEMBL23223,N[C@@H](C1CCCCC1)C(=O)N2CCSC2,4.6,Dev-set
CHEMBL3330073,N[C@@H](CC(=O)N1[C@@H](C[C@@H]2CCC[C@H]12)C#N)Cc3cc(F)c(F)cc3F,4.3,Dev-set
CHEMBL3330060,N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc2cc(F)c(F)cc2F,4.4,Dev-set
CHEMBL22310,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(F)cc2F)C(=O)N3CC[C@H](F)C3,4.31,Dev-set
CHEMBL25437,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(F)cc2F)C(=O)N3CCCC3,4.5,Dev-set
CHEMBL497992,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)C(=O)N3CCCC3,4,Dev-set
CHEMBL281561,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N3CC[C@@H](F)C3,5.2,Dev-set
CHEMBL3355572,N[C@@H](CN1C(=O)C=Nc2ccc(F)cc12)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4,3.76,Dev-set
CHEMBL1235242,N[C@@H](Cc1ccc(F)cc1)C(=O)O,4.45,Dev-set
CHEMBL1422,N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F,3.8,Dev-set
CHEMBL3355576,N[C@@H](CN1C(=O)C=Cc2ncc(F)cc12)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4,4,Dev-set
CHEMBL1830693,N(c1ccccn1)c2nc(cs2)c3cn[nH]c3,4.48,Dev-set
CHEMBL3237558,N[C@H]1CCCC[C@H]1Nc2cc(Nc3cccc(n3)C4CC4)c(nn2)C(=O)N,5.4,Dev-set
CHEMBL3127986,N[C@@H](Cc1cscn1)C(=O)N2C[C@@H](F)C[C@H]2C#N,3.75,Dev-set
CHEMBL283309,N[C@@H]([C@@H]1CC[C@H](CC1)NS(=O)(=O)c2ccc(F)cc2F)C(=O)N3CC[C@@H](F)C3,4.28,Dev-set
CHEMBL2048873,N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccncc4,4.52,Dev-set
CHEMBL2023066,N[C@@H]1CCCN(C1)C2=Nc3[nH]c(cc3C(=O)N2Cc4ccccc4C#N)c5cccnc5,3.52,Dev-set
CHEMBL3605022,N[C@@H]1[C@@H](COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)NC1=O,4.54,Dev-set
CHEMBL2048872,N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccccc4,4.52,Dev-set
CHEMBL852,N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,4.8,Dev-set
CHEMBL3580775,N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)[C@H]3CCc4cc(F)c(F)cc34,4.7,Dev-set
CHEMBL2023067,N[C@@H]1CCCN(C1)C2=Nc3c(Br)c[nH]c3C(=O)N2Cc4ccccc4C#N,3.52,Dev-set
CHEMBL3127992,N[C@@H](Cc1cc2OCOc2cc1Br)C(=O)N3C[C@@H](F)C[C@H]3C#N,4.32,Dev-set
CHEMBL3261926,NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C#N,4.59,Dev-set
CHEMBL1080788,FC(F)(F)CN([C@H]1CCNC1)C(=O)c2cccc(Cl)c2Cl,5,Dev-set
CHEMBL2069420,FC(F)(F)CCOc1ccc(cn1)C(=O)N[C@@H]2COc3cccc(c3C2)c4cncnc4,5.2,Dev-set
CHEMBL2070945,FC(F)(F)c1nc(sc1Cl)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,4.6,Dev-set
CHEMBL2164396,FC(F)(F)CCOc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cn1,4.7,Dev-set
CHEMBL2163357,FC(F)(F)Oc1ccc(CNC(=O)C2N([C@@H]3CC[C@H](CC3)C#N)C(=O)c4ccccc24)cc1,4.48,Dev-set
CHEMBL2164372,FC(F)(F)Oc1ccc(CNC(=O)C2N(C[C@@H]3CCCO3)C(=O)c4ccccc24)cc1,4.77,Dev-set
CHEMBL2147213,FC(F)(F)CCOc1ccc(cn1)C(=O)NCCc2ccccc2c3cccnc3,5.2,Dev-set
CHEMBL2382414,FC(F)(F)COC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3C#N)cn2,5,Dev-set
CHEMBL2382415,FC(F)(F)COC(=O)N1C2CCC1CN(C2)c3ncc(OCc4ccncc4C#N)cn3,4.89,Dev-set
CHEMBL204508,FC(F)(F)CN1C(=O)N=C(NC2CCN(Cc3ccc4ccccc4c3)CC2)c5cc(Cl)ccc15,6.8,Dev-set
CHEMBL16900,FC(F)(F)CN1C(=O)[C@H](NC(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)N=C(c3ccccc3)c4ccccc14,5.22,Dev-set
CHEMBL1269847,FC(F)(F)CNCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,6.3,Dev-set
CHEMBL2164391,FC(F)(F)Cc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cc1,4.85,Dev-set
CHEMBL2012246,FC(F)(F)c1nc(OC2CCN(Cc3cscn3)CC2)c4ccn(Cc5ccccc5)c4n1,6,Dev-set
CHEMBL205492,FC(F)(F)CN1C(=O)N=C(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc15,6.4,Dev-set
CHEMBL2346967,FC(F)(F)c1nnc2ccc(nn12)N3CCN(Cc4ccc(cc4)C#N)CC3,5.65,Dev-set
CHEMBL2069407,FC(F)(F)Oc1ccc(cc1)C(=O)N[C@@H]2COc3cccc(c3C2)c4ccncc4,5.6,Dev-set
CHEMBL512185,FC(F)(F)Oc1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)COc4cccc(Cl)c4)c2,6.31,Dev-set
CHEMBL2069408,FC(F)(F)COc1ccc(cn1)C(=O)N[C@@H]2COc3cccc(c3C2)c4cccnc4,4.6,Dev-set
CHEMBL2069409,FC(F)(F)COc1ccc(cn1)C(=O)N[C@@H]2COc3cccc(c3C2)c4ccncc4,5.2,Dev-set
CHEMBL208957,FC1(F)CCN(C1)C(=O)[C@@H](N)[C@@H](C(=O)N(C)C)c2ccc(cc2)-c(n3)ccn(c34)ncc4,4,Dev-set
CHEMBL1257261,Fc1cc2cccc(N3CCN(CCCCOc4ccc5CNC(=O)c5c4)CC3)c2cc1F,5.7,Dev-set
CHEMBL1270208,FC(F)(F)COc1ncccc1CNC(=O)c2cncc(c2)c3ccc(Cl)cc3,4.72,Dev-set
CHEMBL2146878,FC(F)(F)Oc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.96,Dev-set
CHEMBL2164371,FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CCOCC3)C(=O)c4ccccc24)cc1,4.48,Dev-set
CHEMBL2164363,FC(F)(F)Oc1ccc(CNC(=O)C2N(CC(F)(F)c3ccccn3)C(=O)c4ccccc24)cc1,5.01,Dev-set
CHEMBL1224701,FC(F)(F)Oc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@]34CNC[C@H]3C4,5,Dev-set
CHEMBL202141,FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(N3)c4ccccc4)c1,5.9,Dev-set
CHEMBL2164392,FC(F)(F)COc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cc1,5.05,Dev-set
CHEMBL2164395,FC(F)(F)COc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cn1,4.8,Dev-set
CHEMBL2164376,FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CC(F)(F)C3)C(=O)c4ccccc24)cc1,4.64,Dev-set
CHEMBL2164373,FC(F)(F)Oc1ccc(CNC(=O)C2N(C3CCC(F)(F)CC3)C(=O)c4ccccc24)cc1,4.85,Dev-set
CHEMBL339327,FC(F)(F)CN1C(=O)[C@H](NC(=O)Cc2cc(Cl)cc(Cl)c2)N=C(c3ccccc3)c4ccccc14,5.4,Dev-set
CHEMBL2164397,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCC3CCOCC3)C(=O)c4ccccc24)cc1,4.66,Dev-set
CHEMBL2164365,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3cnccn3)C(=O)c4ccccc24)cc1,5.04,Dev-set
CHEMBL2164364,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ncccn3)C(=O)c4ccccc24)cc1,4.8,Dev-set
CHEMBL2164358,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCOc3ccccn3)C(=O)c4ccccc24)cc1,5.31,Dev-set
CHEMBL1083708,FC(F)Oc1ccccc1CC(N2CCNCC2)c3ccccc3,4.82,Dev-set
CHEMBL1086275,FC(F)Oc1cccc(F)c1CC(N2CCNCC2)c3ccccc3,4.98,Dev-set
CHEMBL559919,FC(F)(F)Oc1cccc(c1)N2CCN(CCN3CCC(CC3)C(F)(F)F)C2=O,5.4,Dev-set
CHEMBL1084577,FC(F)Oc1ccccc1CC(N2CCNCC2)c3cccc(F)c3,5.08,Dev-set
CHEMBL1289503,FC(F)(F)Oc1ccc2[nH]c(nc2c1)[C@@H]3CC[C@@]4(CC3)CN(C(=O)O4)c5ccccn5,5.6,Dev-set
CHEMBL1289715,FC(F)(F)Oc1ccc2[nH]c(nc2c1)[C@@H]3CC[C@@]4(CC3)CN(C(=O)O4)c5cccnc5,5.1,Dev-set
CHEMBL1824039,FC(F)(F)Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,5.85,Dev-set
CHEMBL565017,FC(F)(F)Oc1cccc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,6.2,Dev-set
CHEMBL2164381,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCC#N)C(=O)c3ccccc23)cc1,4.59,Dev-set
CHEMBL2164389,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cc1,5.11,Dev-set
CHEMBL2164382,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3cccnc3)C(=O)c4ccccc24)cc1,5.26,Dev-set
CHEMBL2164046,FC(F)(F)Oc1ccc(CNC(=O)C2N(CCc3ccncc3)C(=O)c4ccccc24)cc1,5.29,Dev-set
CHEMBL3605147,FC(F)Oc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.15,Dev-set
CHEMBL583212,FC(F)C(F)(F)Oc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4,5.29,Dev-set
CHEMBL1952113,FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23,5,Dev-set
CHEMBL213715,FC(F)Oc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.44,Dev-set
CHEMBL127701,FC(F)(F)CN1C(=O)[C@H](NC(=O)Cc2ccc(Cl)cc2Cl)N=C(c3ccccc3)c4ccccc14,5.62,Dev-set
CHEMBL205493,FC(F)(F)CN1C(=O)N=C(NC2CC3CCC(C2)N3Cc4ccc5OCOc5c4)c6cc(Cl)ccc16,6.9,Dev-set
CHEMBL1221913,FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4,5,Dev-set
CHEMBL2164359,FC(F)(F)Oc1ccc(CNC(=O)C2N(Cc3ccc(cn3)C(F)(F)F)C(=O)c4ccccc24)cc1,5.48,Dev-set
CHEMBL209064,FC1(F)CCN(C1)C(=O)[C@@H](N)[C@@H](C(=O)N(C)C)c2ccc(cc2)-c(cc3)cn(c34)ncn4,4,Dev-set
CHEMBL1084309,FC(F)Oc1ccccc1CC(N2CCNCC2)c3ccccc3F,5.19,Dev-set
CHEMBL1083425,FC(F)Oc1ccccc1CC(N2CCNCC2)c3ccc(F)cc3,5.04,Dev-set
CHEMBL489324,FC1(F)CCC(CC1)C(=O)N[C@H](c2ccccc2)CC(C)N(CC3)CCC3n4c(C)nnc4C(C)C,5.68,Dev-set
CHEMBL375131,FC(F)(F)Oc1ccccc1CC(N2CCNCC2)c3ccccc3,4.96,Dev-set
CHEMBL1952144,FC(F)(F)Oc1cccc(c1)n2nnc3cc(Cl)c(NCC4CCNCC4)nc23,6.4,Dev-set
CHEMBL2147212,FC(F)Oc1cnc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,5.2,Dev-set
CHEMBL2164390,FC(F)(F)Oc1cccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)c1,4.68,Dev-set
CHEMBL1257145,Fc1cc2cccc(N3CCN(CCCOc4ccc5CNC(=O)c5c4)CC3)c2cc1F,6,Dev-set
CHEMBL1771098,Fc1cc(OCCC2CC2C3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5,4.52,Dev-set
CHEMBL574826,Fc1cc(ccn1)c2cc3sc(nc3cn2)N4CCC(CC4)N5CCCCC5,5.75,Dev-set
CHEMBL387418,Fc1cc2C(=O)C=C(Oc2cc1Cl)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,7.98,Dev-set
CHEMBL1771099,Fc1cc(OCC2CC2CC3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5,5.92,Dev-set
CHEMBL3086040,Fc1cc(ccn1)C(NC(=O)[C@@H]2CC[C@H](C[C@H]2c3ccc(Br)cc3)N4CCOCC4)c5ccc(Cl)cc5,6.23,Dev-set
CHEMBL556272,Fc1cc(Cl)cc(c1)N2CCN(CCN3Cc4ccccc4C3)C2=O,5.5,Dev-set
CHEMBL583582,Fc1cc(ccn1)c2cnc3nc(sc3c2)N4CCC(CC4)N5CCCCC5,6.69,Dev-set
CHEMBL2324510,Fc1cc(ccc1N2CCC(=CC#N)CC2)N3C[C@H](Cn4ccnn4)OC3=O,4.31,Dev-set
CHEMBL2031878,Fc1cc(ccc1c2ccc3C(=O)N(CCN4CCCC4)CCc3c2)C(=O)N5CCCC5,4.95,Dev-set
CHEMBL2022740,Fc1cc(NC(=O)c2ccccc2)ccc1c3oc(NCCCCN4CCOCC4)nn3,4.8,Dev-set
CHEMBL2012272,Fc1c(Cl)cccc1Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23,6,Dev-set
CHEMBL2441420,Fc1c(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)ccc5C(=O)OCc15,4.92,Dev-set
CHEMBL394015,Fc1cc(F)cc(c1)C(=O)N2CCN(C(=O)C2)c3ccc(OCCCN4CCCC4)cc3,5.1,Dev-set
CHEMBL1771104,Fc1cc(OCCCC2CC2CCCC3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5,4.52,Dev-set
CHEMBL1771097,Fc1cc(OCC2CC2C3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5,5.72,Dev-set
CHEMBL2403316,Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4)ccc23)c(F)c1,5.43,Dev-set
CHEMBL1531791,FC(F)(F)c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2)c1,6.6,Dev-set
CHEMBL563791,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(c4ccccc4)c5ncc[nH]5)c2,4.9,Dev-set
CHEMBL218836,FC(F)(F)c1ccc(CNC(=O)N2CCC[C@H]2CN3CCCC3)cc1,4.4,Dev-set
CHEMBL1224700,FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[C@]34CNC[C@H]3C4,6.1,Dev-set
CHEMBL558052,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(c4ccccc4)c5ccccc5)c2,5.42,Dev-set
CHEMBL550816,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(CN4CCOCC4)c5ccccc5)c2,5.16,Dev-set
CHEMBL562285,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NC(Cc4cnccn4)c5ccccc5)c2,5.27,Dev-set
CHEMBL550068,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)N4CCn5cccc5C4c6ccccc6)c2,5.89,Dev-set
CHEMBL2146873,Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N,6.77,Dev-set
CHEMBL1257031,FC(F)(F)c1ccc(cc1)O[C@@H](CCNC)c2ccccc2,6.25,Dev-set
CHEMBL377734,Fc1cc(F)c(cc1NCc2cnc(Nc3ccccn3)s2)C(=O)NC4CC4,4.78,Dev-set
CHEMBL2441427,Fc1cc(CCN2CCN(CC2)C(=O)Cc3ccc(cc3)n4cnnn4)cc5COC(=O)c15,4.89,Dev-set
CHEMBL554511,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCN(CC3)C(=O)NCc4ccc(Cl)cc4Cl)c2,5.8,Dev-set
CHEMBL2164387,FC(F)(F)c1ccc(CNC(=O)C2N(CCc3ccccn3)C(=O)c4ccccc24)cc1,5.07,Dev-set
CHEMBL1256757,FC(F)(F)c1ccc(cc1)O[C@H](CCNC)c2ccccc2,4.95,Dev-set
CHEMBL558533,FC(F)(F)c1ccc(cc1)n2ccc(CN3CCC(CC3)NC(=O)NCc4nc5ccccc5[nH]4)c2,4.83,Dev-set
CHEMBL2012300,Fc1c(Cl)cccc1Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc23,6.2,Dev-set
CHEMBL1162962,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3)c(F)c1,5,Dev-set
CHEMBL394729,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3)cc1,5,Dev-set
CHEMBL1642362,Fc1cc2nc(c3ccc(Cl)cc3)n([C@@H](C4CCCCC4)C(=O)NC5CCCCC5)c2cc1Cl,5.8,Dev-set
CHEMBL1668238,Fc1cc2nc(c3ccc(Cl)cc3)n([C@@H](C4CCCCC4)C(=O)NC5CCCCC5)c2cc1F,5.85,Dev-set
CHEMBL1923124,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4ccnc5ccccc45)C6CC6)c2cc1F,4.26,Dev-set
CHEMBL1923123,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4nccc5ccccc45)C6CC6)c2cc1F,4.2,Dev-set
CHEMBL240841,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3ccc(F)cc3)cc1,5,Dev-set
CHEMBL394435,Fc1ccc(\C=C\c2ccc(cn2)S(=O)(=O)c3cccc(F)c3)cc1,5,Dev-set
CHEMBL1923115,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cc(Cl)ccc4Cl)C5CC5)c2cc1F,5.7,Dev-set
CHEMBL1923114,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4ccc(Cl)cc4Cl)C5CC5)c2cc1F,5,Dev-set
CHEMBL1923118,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cccc(c4Cl)C(F)(F)F)C5CC5)c2cc1F,4.9,Dev-set
CHEMBL1923113,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cccc(Cl)c4Cl)C5CC5)c2cc1F,5,Dev-set
CHEMBL387178,Fc1cc2OC(=CC(=O)c2cc1F)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,8.21,Dev-set
CHEMBL1082773,Fc1ccc(\C=C\c2ccc(cc2)S(=O)(=O)c3ccccc3)c(F)c1,5.4,Dev-set
CHEMBL2441424,Fc1cc2C(=O)OCc2cc1CCN3CCN(CC3)C(=O)Cc4ccc(cc4)n5cnnn5,4.59,Dev-set
CHEMBL1923120,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cccc5ccccc45)C6CC6)c2cc1F,5.2,Dev-set
CHEMBL2164544,Fc1cc(cc(c1)c2onc(n2)c3ccccn3)C#N,4.48,Dev-set
CHEMBL2031879,Fc1cc(ccc1C(=O)N2CCCC2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,5.06,Dev-set
CHEMBL550849,Fc1c(Cl)cccc1N2CCN(CCN3CCC(CC3)C(F)(F)F)C2=O,4.9,Dev-set
CHEMBL2012301,Fc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc23)cccc1C(F)(F)F,6.5,Dev-set
CHEMBL514011,FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccc4C#N,5,Dev-set
CHEMBL515387,FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4,3.9,Dev-set
CHEMBL2441409,Fc1cc(CC(=O)N2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1n5cnnn5,4.57,Dev-set
CHEMBL2164552,Fc1cc(cc(c1)c2onc(n2)c3ccc(cn3)C#N)C#N,5.2,Dev-set
CHEMBL593521,Fc1cc2COC3(CCN(Cc4ccc(Oc5ccc(F)c(F)c5)cc4)CC3)c2cn1,7.62,Dev-set
CHEMBL1668257,Fc1cc2nc(c3ccc(Cl)cc3)n([C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5F)c6nnn[nH]6)c2cc1F,5,Dev-set
CHEMBL1923125,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cccc5cccnc45)C6CC6)c2cc1F,4.5,Dev-set
CHEMBL1923112,Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc4ccccc4Cl)C5CC5)c2cc1F,4.7,Dev-set
CHEMBL1923126,Fc1cc2C(=O)O[C@@]3(CCNC[C@@H]3C(=O)N(Cc4cccc(c4Cl)C(F)(F)F)C5CC5)c2cc1F,4.9,Dev-set
CHEMBL2012273,Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc23)cccc1C(F)(F)F,6.5,Dev-set
CHEMBL566257,Fc1cc2COC3(CCN(Cc4ccc(cc4)C(=O)c5ccc(F)c(F)c5)CC3)c2cn1,7.77,Dev-set
CHEMBL585509,Fc1cc2COC3(CCN(Cc4ccc(Nc5ccc(F)c(F)c5)cc4)CC3)c2cn1,7.64,Dev-set
CHEMBL379010,FC(F)(F)Oc1ccc(OC2CC2)c(CNC3CCC4NC3(CC4C5=NC(=O)NN5)c6ccccc6)c1,5.2,Dev-set
CHEMBL513248,NC[C@@H]1C[C@@]1(C(=O)N(CC#C)CC#C)c2cccs2,5,Dev-set
CHEMBL469947,NC[C@@H]1C[C@@]1(C(=O)N(CC=C)C2CC2)c3cccs3,5,Dev-set
CHEMBL233781,NC(=O)CNC[C@@H]1CC[C@@]2(CC1)OO[C@]3(O2)C4CC5CC(CC3C5)C4,5.57,Dev-set
CHEMBL3099949,NC(=O)Nc1ccccc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,6.4,Dev-set
CHEMBL3261924,NC1(CCCCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C#N,5.05,Dev-set
CHEMBL2325728,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCN4CCCC4)c5ccc(Cl)cc5,4.68,Dev-set
CHEMBL3112967,NC[C@@]1(CC[C@@H](CC1)N2CCn3c(nnc3C(F)(F)F)C2=O)c4cccc(Cl)c4,4.52,Dev-set
CHEMBL3112960,NC[C@@]1(CC[C@@H](CC1)N2N=C(C=CC2=O)c3cccnc3)c4cccc(Cl)c4,5.36,Dev-set
CHEMBL471220,NC(=O)CN1CCC2(CCN(CC2)c3ccc(cn3)C(=O)Nc4cc(ccc4N)c5cccs5)C1,7,Dev-set
CHEMBL1224068,NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.82,Dev-set
CHEMBL3099950,NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,6.4,Dev-set
CHEMBL1834633,NC(=O)Cc1ccc(cc1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4n[nH]c5ccc(cc45)C(F)(F)F,5.02,Dev-set
CHEMBL1270268,NC(=O)CNCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,5.4,Dev-set
CHEMBL2017684,NC(=O)CN1CCN(Cc2onc(n2)c3cn(CC4CCOCC4)c5c(Cl)cccc35)CC1,4.7,Dev-set
CHEMBL1224138,NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,4.82,Dev-set
CHEMBL1255662,NC(=O)CNCCC(c1ccccc1)c2ccccc2,4.8,Dev-set
CHEMBL3394212,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5ccncc5)c6cccnc6F,4.8,Dev-set
CHEMBL447183,NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14,7,Dev-set
CHEMBL1256351,NC(Cc1ccc(Cl)cc1)C(=O)O,5.45,Dev-set
CHEMBL1416659,NC(Cc1cccc(c1)c2ccccc2CP(=O)(O)O)C(=O)O,4.45,Dev-set
CHEMBL3650830,NC1=NC2(c3cccc(F)c13)c4cc(ccc4OCC25CC5)c6cncnc6,5.37,Dev-set
CHEMBL3650819,NC1=NC2(CO1)c3cc(Br)ccc3OCC24CC(F)(F)C4,5,Dev-set
CHEMBL3703221,NC1=NC2(CO1)c3cc(Br)ccc3OC(CC4CC4)C25COC5,5,Dev-set
CHEMBL3650829,NC1=NC2(c3cc(ccc3OCC24CC4)c5cncnc5)C(F)(F)CS1,6,Dev-set
CHEMBL1090816,NC(c1ccccc1)C(O)(c2cccnc2)c3cccnc3,4.22,Dev-set
CHEMBL429405,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,4.45,Dev-set
CHEMBL512851,NC[C@@H]1C[C@@]1(C(=O)N(CC=C)CC=C)c2cccs2,5,Dev-set
CHEMBL507806,NC[C@@H]1C[C@@]1(C(=O)N(CC=C)Cc2nccs2)c3cccs3,5,Dev-set
CHEMBL1608298,NC(CCCNC(=S)N)C(=O)O,4.45,Dev-set
CHEMBL3112968,NC[C@@]1(CC[C@@H](CC1)N2CCc3c(nc(nc3C2=O)C(F)(F)F)C4CC4)c5cccc(Cl)c5,6.59,Dev-set
CHEMBL487273,NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3,4.5,Dev-set
CHEMBL1094,NC(=O)OCC(COC(=O)N)c1ccccc1,5.25,Dev-set
CHEMBL2041933,NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3,4.82,Dev-set
CHEMBL3394210,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5ccccc5)c6cccnc6F,4.8,Dev-set
CHEMBL3394221,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCOCC5)c6cccnc6F,4.8,Dev-set
CHEMBL2177914,NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cc(F)cc(F)c15,4.72,Dev-set
CHEMBL3394216,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5ccc(F)nc5)c6cccnc6F,4.8,Dev-set
CHEMBL3394217,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5ccnc(F)c5)c6cccnc6F,4.8,Dev-set
CHEMBL3394211,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5cccnc5)c6cccnc6F,4.8,Dev-set
CHEMBL3394218,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=COCCC5)c6cccnc6F,4.8,Dev-set
CHEMBL3394222,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5CCCOC5)c6cccnc6F,4.8,Dev-set
CHEMBL2325741,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4,4,Dev-set
CHEMBL2325983,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(C4CC4)c5ccc(Cl)cc5,5.59,Dev-set
CHEMBL2325984,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(c4ccccc4)c5ccc(Cl)cc5,5.8,Dev-set
CHEMBL2325985,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(Cc4ccccc4)c5ccc(Cl)cc5,5.46,Dev-set
CHEMBL2325994,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5,4,Dev-set
CHEMBL2325996,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCCC4)c5ccc(Cl)cc5,4.48,Dev-set
CHEMBL2325995,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCOCC4)c5ccc(Cl)cc5,4.13,Dev-set
CHEMBL2325739,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCO)c4ccc(Cl)cc4,4.2,Dev-set
CHEMBL1834718,NC(=O)n1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4ccc5OCOc5c4)c6cc(ccc16)C(F)(F)F,4.92,Dev-set
CHEMBL1834795,NC(=O)n1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4nccs4)c5cc(ccc15)C(F)(F)F,4.51,Dev-set
CHEMBL3354719,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)N5CCOCC5)c6cccnc6F,4.8,Dev-set
CHEMBL2325729,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCN4CCCCC4)c5ccc(Cl)cc5,4.53,Dev-set
CHEMBL3099948,NC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,5.05,Dev-set
CHEMBL3688390,NC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c3ccc(Cl)cc3)cc1,4.9,Dev-set
CHEMBL108,NC(=O)N1c2ccccc2C=Cc3ccccc13,3.98,Dev-set
CHEMBL225261,NC(=O)N1CCN(Cc2ccc3c(Cc4c(n[nH]c34)c5csc(c5)C#CCOc6ccccc6)c2)CC1,5.27,Dev-set
CHEMBL3355143,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)c5ccccn5)c6cccnc6F,5.6,Dev-set
CHEMBL2177913,NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15,5.32,Dev-set
CHEMBL3394215,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)c5cccnc5F)c6cccnc6F,4.8,Dev-set
CHEMBL3354718,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)C5=CCOCC5)c6cccnc6F,5.5,Dev-set
CHEMBL3394220,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6ncccc6F,4.8,Dev-set
CHEMBL3354720,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)N5CC[C@H](F)C5)c6cccnc6F,4.8,Dev-set
CHEMBL3354717,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)C5=CCCOC5)c6cccnc6F,4.8,Dev-set
CHEMBL3394219,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCCO5)c6cccnc6F,4.8,Dev-set
CHEMBL3703222,NC1=NC2(CO1)c3cc(Br)ccc3OCC24CC4,5,Dev-set
CHEMBL3394045,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)[C@H]5CCCCO5)c6cccnc6F,5,Dev-set
CHEMBL3394049,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)N5CCC(F)(F)C5)c6cccnc6F,5,Dev-set
CHEMBL3394039,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)C5=CCOCC5)c6cccnc6F,5,Dev-set
CHEMBL3394224,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)N5CCOCC5)c6cccnc6F,4.8,Dev-set
CHEMBL2177904,NC1=N[C@](c2ccncc2)(c3cccc(c3)c4cncnc4)c5cccc(F)c15,5.51,Dev-set
CHEMBL3422235,NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3occn3)c4ccc(F)cc4F,4.97,Dev-set
CHEMBL3394058,NC1=N[C@]2(CO1)c3cc(ccc3Oc4ccc(cc24)c5cccnc5F)C6=CCOCC6,5,Dev-set
CHEMBL3354693,NC1=N[C@]2(CO1)c3cc(ccc3Oc4ccc(cc24)c5cncnc5)C6=CCOCC6,4.97,Dev-set
CHEMBL3394042,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)C5CCOCC5)c6cccnc6F,5,Dev-set
CHEMBL3394226,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)N5CCC(F)(F)C5)c6cccnc6F,5.3,Dev-set
CHEMBL3394050,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)N5CC[C@H](F)C5)c6cccnc6F,5,Dev-set
CHEMBL3394055,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccncc5)c6cccnc6F,5,Dev-set
CHEMBL3394227,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)N5CC[C@@H](F)C5)c6cccnc6F,4.8,Dev-set
CHEMBL3394041,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)C5=CCCOC5)c6cccnc6F,5,Dev-set
CHEMBL3394225,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)N5CCC(F)(F)CC5)c6cccnc6F,5.2,Dev-set
CHEMBL3394223,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5CCOCC5)c6cccnc6F,4.8,Dev-set
CHEMBL3359759,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)c5ccnc(F)c5)c6cccnc6F,5,Dev-set
CHEMBL3359754,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)C5CCOCC5)c6cccnc6F,5,Dev-set
CHEMBL3359756,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)N5CCOCC5)c6cccnc6F,5,Dev-set
CHEMBL2177909,NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15,5.1,Dev-set
CHEMBL1289267,FC(F)(F)Oc1ccc2[nH]c(nc2c1)[C@@H]3CC[C@@]4(CC3)CN(C(=O)O4)c5ccccc5,5.6,Dev-set
CHEMBL382803,FC(F)(F)Oc1ccc(OC2CC2)c(CNC3CCC4CCC3(N4)c5ccccc5)c1,6.4,Dev-set
CHEMBL2022730,Fc1ccccc1C(=O)Nc2ccc(cc2)c3oc(NCCCCN4CCCOCC4)nn3,4.9,Dev-set
CHEMBL201192,FC(F)(F)Oc1ccc(OC2CC2)c(CNC3CCC4NC3(CC4c5nnn[nH]5)c6ccccc6)c1,5.2,Dev-set
CHEMBL3354694,NC1=N[C@]2(CO1)c3cc(ccc3Oc4ccc(cc24)c5cncnc5)N6CCOCC6,4.8,Dev-set
CHEMBL3354696,NC1=N[C@]2(CO1)c3cc(OCC4CCCCC4)ccc3Oc5ccc(cc25)c6cncnc6,7,Dev-set
CHEMBL1492884,NC1=NC(=N)c2cc3ccccc3cc12,4.55,Dev-set
CHEMBL2177907,NC1=NC(c2cccc(c2)c3cncc(c3)C#N)(c4ccnc(c4)C(F)(F)F)c5cccc(F)c15,5.77,Dev-set
CHEMBL3394048,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)N5CCC(F)(F)CC5)c6cccnc6F,5,Dev-set
CHEMBL3359753,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)C5=CCCOC5)c6cccnc6F,5,Dev-set
CHEMBL3359752,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)C5=CCOCC5)c6cccnc6F,5,Dev-set
CHEMBL3359758,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4ncc(cc24)c5ccc(cc5)C#N)c6cccnc6F,6.7,Dev-set
CHEMBL3394051,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)N5CC[C@@H](F)C5)c6cccnc6F,5.1,Dev-set
CHEMBL3703296,NC1=NC2(CO1)c3cc(c(F)cc3OCC24CC4)c5cncnc5,5,Dev-set
CHEMBL3703269,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cncc(F)c6,5,Dev-set
CHEMBL2177905,NC1=NC(c2ccncc2)(c3cccc(c3)c4cncc(F)c4)c5cccc(F)c15,5.8,Dev-set
CHEMBL2177309,NC1=NC(c2ccncc2)(c3cccc(c3)c4cncnc4)c5cccc(F)c15,5.24,Dev-set
CHEMBL3703310,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cncc(c6)C(F)F,5,Dev-set
CHEMBL3650836,NC1=NC2(CO1)c3cc(ccc3OCC24CC(F)(F)C4)c5cncnc5,5,Dev-set
CHEMBL3650838,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cncc7ccccc67,5.43,Dev-set
CHEMBL3703293,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cncc(c6)C(F)(F)F,5,Dev-set
CHEMBL2177113,NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C5CC5)c6cccc(F)c16,5.46,Dev-set
CHEMBL2177908,NC1=NC(c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15,4.8,Dev-set
CHEMBL3703220,NC1=NC2(CO1)c3cc(Br)ccc3OC(Cc4ccccc4)C25COC5,5,Dev-set
CHEMBL3703215,NC1=NC2(CO1)c3cc(Br)ccc3OC4(CCCC4)C25COC5,5,Dev-set
CHEMBL2177307,NC1=NC(c2ccncc2)(c3cccc(c3)c4cncnc4)c5ccccc15,4.8,Dev-set
CHEMBL3650835,NC1=NC2(c3cc(ccc3OCC24CC4)c5cncnc5)C(F)(F)CO1,5,Dev-set
CHEMBL2177308,NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)(F)F)c5ccccc15,5.26,Dev-set
CHEMBL2177912,NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15,5.14,Dev-set
CHEMBL3703307,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cccnc6C#N,5,Dev-set
CHEMBL2177906,NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)(F)F)c5cccc(F)c15,4.96,Dev-set
CHEMBL3703270,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cccnc6F,5,Dev-set
CHEMBL3650837,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cccnc6,5,Dev-set
CHEMBL3394052,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccccc5)c6cccnc6F,5,Dev-set
CHEMBL3394053,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccccn5)c6cccnc6F,5,Dev-set
CHEMBL3394054,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5cccnc5)c6cccnc6F,5,Dev-set
CHEMBL3394057,NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F,5,Dev-set
CHEMBL3703284,NC1=NC2(CO1)c3cc(ccc3OC4(CCCC4)C25COC5)c6cncnc6,5,Dev-set
CHEMBL3650831,NC1=NC2(CO1)c3cc(ccc3OC(Cc4ccccc4)C25COC5)c6cncnc6,5,Dev-set
CHEMBL3703298,NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cc(Cl)cnc5F,5.49,Dev-set
CHEMBL3703209,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cncnc6,5,Dev-set
CHEMBL3650833,NC1=NC2(CO1)c3cc(ccc3OC(CC4CC4)C25COC5)c6cncnc6,5,Dev-set
CHEMBL3650840,NC1=NC2(CO1)c3cc(ccc3OC4(CCC4)C25COC5)c6cccnc6C(F)(F)F,5,Dev-set
CHEMBL3703290,NC1=NC2(CO1)c3cc(ccc3OC(CCC(F)(F)F)C24CCC4)c5cncnc5,5,Dev-set
CHEMBL3703286,NC1=NC2(CO1)c3cc(ccc3OC(C4CC4)C25COC5)c6cncnc6,5,Dev-set
CHEMBL585530,O=C1Nc2ncc(cc2Cc3cccc(C#N)c13)c4ccccc4,6.4,Dev-set
CHEMBL1915083,c1ccccc1CCC(=O)c2c(cccc2)OCC(O)CN(CC3)CCN3C(c4ccccc4)c5ccccc5,5.59,Dev-set
CHEMBL1684059,C1CCCCC1(C(C)N(C)C)c(c2)ccc(c23)cccc3,5.37,Dev-set
CHEMBL1952141,c1ccc(OC(F)(F)F)cc1-c(cn2)n(c23)nc(cc3)NCC4CCN(C)CC4,5.5,Dev-set
CHEMBL534723,c1ccccc1[C@H](N2CCNCC2)Cc3c(OCC)cccc3,4.8,Dev-set
CHEMBL2326468,Nc1nc2cc3CCN(Cc4ocnc4)CCc3cc2s1,4.48,Dev-set
CHEMBL2326471,Nc1nc2cc3CCN(Cc4nocn4)CCc3cc2s1,4.48,Dev-set
CHEMBL240185,c1cc(F)ccc1C(=O)N(CC2=O)CCN2c3ccc(cc3)OCCCN4CCCCC4,4.3,Dev-set
CHEMBL3605137,NCC1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,5.12,Dev-set
CHEMBL1642912,NCC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,4.88,Dev-set
CHEMBL1800831,NCC(=O)N1CCn2c(C1)nc(c3cccc(F)c3)c2Nc4ccc(F)cc4,4.52,Dev-set
CHEMBL496430,CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3,4.52,Dev-set
CHEMBL1951415,Nc1nccc(n1)c2c(ncn2C3CCCCC3)c4ccc(F)cc4,4.57,Dev-set
CHEMBL1642913,NCC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1,5.82,Dev-set
CHEMBL1365,NCC(O)COc1ccccc1C(=O)CCc2ccccc2,4.36,Dev-set
CHEMBL2326491,Nc1nc2cc3CCN(CC(F)(F)F)CCc3cc2s1,4.48,Dev-set
CHEMBL3128201,Nc1nc2[C@@H](CCc2s1)C(=O)Nc3ccc(C[C@@H]4CC[C@@H](N4)[C@H](O)c5cccnc5)cc3,4.63,Dev-set
CHEMBL2326478,Nc1nc2cc3CCN(Cc4cccc(F)c4)CCc3cc2s1,5.17,Dev-set
CHEMBL2326484,Nc1nc2cc3CCN(Cc4cccnc4)CCc3cc2s1,4.68,Dev-set
CHEMBL2326483,Nc1nc2cc3CCN(Cc4ccccn4)CCc3cc2s1,4.89,Dev-set
CHEMBL2326476,Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1,5.11,Dev-set
CHEMBL2326485,Nc1nc2cc3CCN(Cc4ccncc4)CCc3cc2s1,4.48,Dev-set
CHEMBL2326474,Nc1nc2cc3CCN(CCO)CCc3cc2s1,4.48,Dev-set
CHEMBL2326469,Nc1nc2cc3CCN(Cc4cscn4)CCc3cc2s1,4.82,Dev-set
CHEMBL2326470,Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1,4.48,Dev-set
CHEMBL2326487,Nc1nc2cc3CCNCCc3cc2s1,4.48,Dev-set
CHEMBL2326477,Nc1nc2cc3CCN(Cc4ccc(F)cc4)CCc3cc2s1,5.44,Dev-set
CHEMBL2326490,Nc1nc2cc3CCN(CCc3cc2s1)C4CC4,4.89,Dev-set
CHEMBL2326475,Nc1nc2cc3CCN(CCc3cc2s1)C(=O)c4ccccc4,4.48,Dev-set
CHEMBL1643368,Nc1nccc2cc(O[C@H]3CCCNC3)ccc12,4.7,Dev-set
CHEMBL1643574,Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12,6.1,Dev-set
CHEMBL1272232,Nc1oc2cc(Cl)cc(C(=O)N[C@@H]3CN4CCC3CC4)c2n1,5.32,Dev-set
CHEMBL2011952,Nc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1,6.5,Dev-set
CHEMBL2011947,Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1,5.82,Dev-set
CHEMBL3289794,Nc1nccn1CC(O)c2cccc(Cl)c2Cl,4.66,Dev-set
CHEMBL1643361,Nc1nccc2cc(CNCCc3ccccc3)ccc12,5.5,Dev-set
CHEMBL47940,Nc1ncnc2c1c(cn2C3CCCC3)c4ccc(Oc5ccccc5)cc4,5.3,Dev-set
CHEMBL499555,Nc1nnc2c3cc(c4ccccc4)c(nc3ccn12)c5ccc(CN6CCC(CC6)c7n[nH]c(n7)c8ccccn8)cc5,5.27,Dev-set
CHEMBL741,Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,3.6,Dev-set
CHEMBL1236872,Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O,7.65,Dev-set
CHEMBL3211804,Nc1nonc1n2nnc(C(=O)N\N=C\c3cccc(Cl)c3Cl)c2CN4CCOCC4,6.6,Dev-set
CHEMBL3220877,NCC(=O)N1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,4.74,Dev-set
CHEMBL1272178,Nc1oc2cccc(C(=O)N[C@@H]3CN4CCC3CC4)c2n1,4.52,Dev-set
CHEMBL1494,NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,5.64,Dev-set
CHEMBL1526455,NCCCCNS(=O)(=O)c1cccc(c12)c(Cl)ccc2,5.35,Dev-set
CHEMBL513116,NCCCCCCNS(=O)(=O)c1cccc(c12)c(Cl)ccc2,4.95,Dev-set
CHEMBL1256178,NCCc1ccc(S(=O)(=O)F)cc1,6.6,Dev-set
CHEMBL1800775,NCC(=O)N1CCn2c(C1)nc(c3ccc(F)cc3)c2Nc4ccc(Cl)c(F)c4,4.68,Dev-set
CHEMBL3605021,NCC(O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.48,Dev-set
CHEMBL1204148,NCC(O)C1CCCCCCC1,4.8,Dev-set
CHEMBL601821,NCC(=O)N1CCn2c(C1)nc(c2Nc3ccc4OCOc4c3)c5ccccc5,4.72,Dev-set
CHEMBL3289792,Nc1nccn1CC(O)c2ccc(Cl)cc2F,4.22,Dev-set
CHEMBL484816,Nc1ncccc1C(=O)N2CC[C@H](NCc3cncn3Cc4ccc(cc4)C#N)C2=O,4.3,Dev-set
CHEMBL186730,NCc1ccc(F)c(c1)C2CCN(CC2)C(=O)c3cccc(c3)c4onc(n4)c5cccs5,6.1,Dev-set
CHEMBL188068,NCc1ccc(F)c(c1)C2CCN(CC2)C(=O)c3cc(cc(c3)c4onc(n4)c5cccs5)C(=O)O,4.11,Dev-set
CHEMBL365062,NCc1ccc(F)c(c1)C2CCN(CC2)C(=O)c3cc(cc(c3)c4onc(n4)c5cccs5)C(=O)N,4.77,Dev-set
CHEMBL362874,NCc1cccc(c1)C2CCN(CC2)C(=O)c3cc(cc(c3)c4onc(n4)c5cccs5)C(=O)N,4.52,Dev-set
CHEMBL3289803,Nc1nc2ccc(cc2n1CC(O)c3ccc(cc3Cl)C(F)(F)F)C(F)(F)F,5,Dev-set
CHEMBL2204269,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cncnc4,4.36,Dev-set
CHEMBL2204260,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccns4,4.62,Dev-set
CHEMBL2204262,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4nc5ccccc5s4,5.21,Dev-set
CHEMBL2204254,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4occn4,4.3,Dev-set
CHEMBL2204257,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4nncs4,4.3,Dev-set
CHEMBL2204259,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4nccs4,4.49,Dev-set
CHEMBL2315940,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3cc(nc4ccc(cc34)C(F)(F)F)C#N)c5cncs5,4.45,Dev-set
CHEMBL2029571,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4cc(ccn4)C#N)c5ccc(cn5)c6ncccn6,4.52,Dev-set
CHEMBL1829603,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cccnc4,4.5,Dev-set
CHEMBL1829629,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(F)cc4,5.55,Dev-set
CHEMBL1829630,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cccc(c4)C#N,5.82,Dev-set
CHEMBL2204263,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cncs4,4.3,Dev-set
CHEMBL2029422,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5ncccn5,4.52,Dev-set
CHEMBL1829628,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccccc4,5,Dev-set
CHEMBL3319000,NS(=O)(=O)c1ccc(Oc2cnc3C=CC(=O)N(CCN4CCC(CC4)c5nc6cc(ccc6[nH]5)C#N)c3c2)cc1,4.48,Dev-set
CHEMBL3608743,NS(=O)(=O)c1ccc(Oc2ccc3C=CC(=O)N(CCN4CCC(CC4)NCc5ccc6OCC(=O)Nc6n5)c3n2)cc1,4,Dev-set
CHEMBL2204253,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(OC5CCC5)nc4,5.01,Dev-set
CHEMBL64,NNC(=O)c1ccncc1,4.45,Dev-set
CHEMBL2024382,NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1,4.87,Dev-set
CHEMBL2024381,NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1,4,Dev-set
CHEMBL1200895,NNCCc1ccccc1,4.45,Dev-set
CHEMBL2029423,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5nccs5,4.52,Dev-set
CHEMBL2204270,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(F)nc4,5,Dev-set
CHEMBL2029412,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccccn4,4.52,Dev-set
CHEMBL2029424,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5occn5,4.52,Dev-set
CHEMBL2204242,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(nc4)C#N,4.9,Dev-set
CHEMBL2204258,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cccs4,4.57,Dev-set
CHEMBL2204250,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(OCC(F)(F)F)nc4,5.15,Dev-set
CHEMBL3289811,Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c4ccc(cc4Cl)C(F)(F)F,4.78,Dev-set
CHEMBL3289807,Nc1nc2ccc(NCC(F)(F)F)nc2n1CC(O)c3ccc(Cl)cc3Cl,5.46,Dev-set
CHEMBL3124983,Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCOCC4,4.48,Dev-set
CHEMBL3289800,Nc1nc2ccc(cc2n1CC(O)c3cccc(Cl)c3Cl)C#N,4.48,Dev-set
CHEMBL3289805,Nc1nc2cccnc2n1CC(O)c3cccc(Cl)c3Cl,4.48,Dev-set
CHEMBL3289799,Nc1nc2ccccc2n1CC(O)c3ccc(Cl)cc3Cl,4.99,Dev-set
CHEMBL3289802,Nc1nc2ccc(Cl)cc2n1CC(O)c3cccc(Cl)c3Cl,4.48,Dev-set
CHEMBL1980297,Nc1ncc(c2cnn(CCO)c2)c3scc(c4ccc(NC(=O)Nc5cccc(F)c5)cc4)c13,6,Dev-set
CHEMBL2181297,Nc1ncc(cc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCNCC4,4.71,Dev-set
CHEMBL2181489,Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCOCC4,5.52,Dev-set
CHEMBL2181298,Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCNCC4,5.26,Dev-set
CHEMBL2181488,Nc1ncc(cc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCOCC4,4.69,Dev-set
CHEMBL3124989,Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccncc3,4.48,Dev-set
CHEMBL3124982,Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCOCC4,4.69,Dev-set
CHEMBL2029569,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4nccc(n4)C(F)(F)F)c5ccc(cn5)c6ncccn6,4.59,Dev-set
CHEMBL2029421,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5cnccn5,4.52,Dev-set
CHEMBL2029419,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5ccncc5,4.89,Dev-set
CHEMBL2029418,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cn4)c5cccnc5,4.52,Dev-set
CHEMBL1672354,O[C@@](Cc1nc(CC2(CC2)C(F)(F)F)c[nH]1)(c3ccc(cc3)n4cccn4)C(F)(F)F,5.1,Dev-set
CHEMBL1829633,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc5OCOc5c4,4.87,Dev-set
CHEMBL1829634,O[C@@]1(CC[C@@H](CC1)N2CC(C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccc5CCOc5c4,4.93,Dev-set
CHEMBL3605135,NCCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.1,Dev-set
CHEMBL3289810,Nc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c3ccc(cc3Cl)C(F)(F)F,4.48,Dev-set
CHEMBL3289812,Nc1nc2ccc(OC3CNC3)nc2n1CC(O)c4ccc(cc4Cl)C(F)(F)F,4.48,Dev-set
CHEMBL2029566,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4cccc(c4)C(F)(F)F)c5ccc(cn5)c6ncccn6,5.05,Dev-set
CHEMBL2029570,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4cc(ncn4)C(F)(F)F)c5ccc(cn5)c6ncccn6,4.52,Dev-set
CHEMBL2029568,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4cc(ccn4)C(F)(F)F)c5ccc(cn5)c6ncccn6,4.55,Dev-set
CHEMBL2029567,O[C@@]1(CC[C@H](CC1)N[C@H]2CCN(C2)C(=O)C3CCN(CC3)c4cccc(n4)C(F)(F)F)c5ccc(cn5)c6ncccn6,5,Dev-set
CHEMBL3425935,O[C@@]1(CC23CCC(CC2)(CO3)NC\C=C\c4cc(F)ccc4F)CN5C(=O)C=Cc6ncc(F)c1c56,8.1,Dev-set
CHEMBL3425934,O[C@@]1(CC23CCC(CC2)(CO3)NC\C=C\c4c(F)cccc4F)CN5C(=O)C=Cc6ncc(F)c1c56,7.49,Dev-set
CHEMBL3425514,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCOc5cc4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425937,O[C@@]1(CC23CCC(CC2)(CO3)NC\C(=C/c4cc(F)ccc4F)\F)CN5C(=O)C=Cc6ncc(F)c1c56,7.8,Dev-set
CHEMBL3425825,O[C@@]1(CC23CCC(CC2)(CO3)NCc4c(Cl)cc5OCCOc5c4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.52,Dev-set
CHEMBL3425940,O[C@@]1(CC23CCC(CC2)(CO3)NC\C=C\c4ccccn4)CN5C(=O)C=Cc6ncc(F)c1c56,7.19,Dev-set
CHEMBL3425938,O[C@@]1(CC23CCC(CC2)(CO3)NC\C(=C\c4cc(F)ccc4F)\F)CN5C(=O)C=Cc6ncc(F)c1c56,7.8,Dev-set
CHEMBL3425827,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc(Cl)c5OCCOc5c4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425806,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5NC(=O)COc5cn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.93,Dev-set
CHEMBL3425817,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5c(OCCS5(=O)=O)cn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425943,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc(on4)c5cccs5)CN6C(=O)C=Cc7ncc(F)c1c67,7.8,Dev-set
CHEMBL3425826,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCOc5c(Cl)c4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.5,Dev-set
CHEMBL3425810,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCOc5cn4)CN6C(=O)C=Cc7ncc(F)c1c67,5.59,Dev-set
CHEMBL3425823,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCOc5cc4F)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL2208434,O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5,Dev-set
CHEMBL2207654,O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)N3CCC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,6,Dev-set
CHEMBL2207656,O[C@H](CNC(=O)C1=CNC(=O)c2c(F)cccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.7,Dev-set
CHEMBL2207662,O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,5.3,Dev-set
CHEMBL551826,O[C@@H]1CCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.5,Dev-set
CHEMBL2164742,O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4,3.52,Dev-set
CHEMBL2164740,O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,3.81,Dev-set
CHEMBL1910315,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccccc3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.6,Dev-set
CHEMBL3425939,O[C@@]1(CC23CCC(CC2)(CO3)NC\C=C\c4ccccc4)CN5C(=O)C=Cc6ncc(F)c1c56,7.19,Dev-set
CHEMBL3425936,O[C@@]1(CC23CCC(CC2)(CO3)NC\C=C\c4ccc(F)cc4)CN5C(=O)C=Cc6ncc(F)c1c56,7.19,Dev-set
CHEMBL172,O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F,5.59,Dev-set
CHEMBL1796298,O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3,4.3,Dev-set
CHEMBL1940315,O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3,4,Dev-set
CHEMBL1627306,O[C@H](CCNC(=O)c1cc2ccccc2[nH]1)CN3CCN(CC3)c4cccc(Cl)c4Cl,6.42,Dev-set
CHEMBL3425820,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCOc5nn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425814,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ncc5OCCOc5c4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425813,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ncc5OCCOc5c4C#N)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL1951769,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cccnc4,7.52,Dev-set
CHEMBL1951768,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccccn4,7.52,Dev-set
CHEMBL2315922,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3ncnc4ccc(cc34)C(F)(F)F)c5nccs5,4.3,Dev-set
CHEMBL1951774,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cccnn4,7.52,Dev-set
CHEMBL3425807,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ncc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.52,Dev-set
CHEMBL3425805,O[C@@]1(CC23CCC(CC2)(CO3)NCc4nc5NC(=O)COc5cc4OC(=O)c6ccccc6)CN7C(=O)C=Cc8ncc(F)c1c78,4.52,Dev-set
CHEMBL1910318,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccc(OC(F)F)cc3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.8,Dev-set
CHEMBL3425800,O[C@@]1(CC23CCC(CC2)(CO3)NCc4nc5NC(=O)COc5cc4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.56,Dev-set
CHEMBL3425942,O[C@@]1(CC23CCC(CC2)(CO3)NCOc4cc(F)ccc4F)CN5C(=O)C=Cc6ncc(F)c1c56,7.19,Dev-set
CHEMBL3425941,O[C@@]1(CC23CCC(CC2)(CO3)NCCCc4cc(F)ccc4F)CN5C(=O)C=Cc6ncc(F)c1c56,7.49,Dev-set
CHEMBL3425799,O[C@@]1(CC23CCC(CC2)(CO3)NCc4nc5NC(=O)COc5cc4F)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL2315923,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3ncnc4ccc(cc34)C(F)(F)F)c5ccns5,4.55,Dev-set
CHEMBL2315941,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3ccnc4ccc(cc34)C(F)(F)F)c5cncs5,4.95,Dev-set
CHEMBL2315939,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3cc(nc4ccc(cc34)C(F)(F)F)C(F)(F)F)c5cncs5,4.44,Dev-set
CHEMBL2315924,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3ncnc4ccc(cc34)C(F)(F)F)c5cncs5,4.3,Dev-set
CHEMBL1951771,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ncccn4,7.52,Dev-set
CHEMBL2315921,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3ncnc4ccc(cc34)C(F)(F)F)c5ccccc5,4.77,Dev-set
CHEMBL2316211,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3nccc4ncc(cc34)C(F)(F)F)c5cncs5,4.3,Dev-set
CHEMBL1951770,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccncc4,7.52,Dev-set
CHEMBL1951776,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4cnccn4,7.52,Dev-set
CHEMBL1951775,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccnnc4,7.52,Dev-set
CHEMBL1951772,O[C@@]1(CC[C@H](CC1)N2CC[C@H](C2)NC(=O)CNC(=O)c3cccc(c3)C(F)(F)F)c4ccncn4,7.52,Dev-set
CHEMBL2316209,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3nccc4ccc(cc34)C(F)(F)F)c5cncs5,4.48,Dev-set
CHEMBL2315938,O[C@@]1(CC[C@H](CC1)N2CC(C2)NC(=O)CNc3nc(nc4ccc(cc34)C(F)(F)F)C(F)(F)F)c5cncs5,4.49,Dev-set
CHEMBL1684058,C1CCCCC1(C(C)N(C)C)c2cc(Cl)c(Cl)cc2,4.4,Dev-set
CHEMBL3618333,O[C@@H]1CCN(C1)c2ccc(cn2)N3C=Nn4cc(cc4C3=O)c5ccc(Cl)cn5,4.1,Dev-set
CHEMBL1910308,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3occn3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6,Dev-set
CHEMBL1910312,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3conc3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.2,Dev-set
CHEMBL2016936,O[C@@]1(CCNC[C@@H]1c2onc(c2)c3c(Cl)cccc3Cl)c4ccc(F)c(F)c4,5.6,Dev-set
CHEMBL1081868,Cc1ncoc1c2nnc(SCCCN3CC4CC4(C3)c5cc(F)cc(c5)C(F)(F)F)n2C,5.7,Dev-set
CHEMBL2375587,O[C@@H]1CC[C@H](CC1)c2ccc(OCCCN3CCCCC3)cc2,5.2,Dev-set
CHEMBL1834646,O[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F,4.52,Dev-set
CHEMBL2158485,O[C@@]12CC3CC(C1)[C@H](NC(=O)c4cnc(nc4C5CC5)N6CCOCC6)C(C3)C2,4,Dev-set
CHEMBL1910322,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccncc3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6,Dev-set
CHEMBL2424934,O[C@@]1(CN2CCC(CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C(=Cc6ncc(F)c1c56)F,3.54,Dev-set
CHEMBL2016938,O[C@@]1(CCNC[C@@H]1c2onc(c2Br)c3ccccc3Cl)c4ccc(F)c(F)c4,5.2,Dev-set
CHEMBL1910309,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccon3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6,Dev-set
CHEMBL2017103,O[C@@]1(CCNC[C@@H]1c2cc(on2)c3c(Cl)cccc3Cl)c4ccc(F)c(F)c4,5,Dev-set
CHEMBL1910321,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3cccnc3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.5,Dev-set
CHEMBL1910316,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccccc3OC(F)F)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.6,Dev-set
CHEMBL3128178,O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4scnc34)cc2)N1)c5cccnc5,5.21,Dev-set
CHEMBL3128188,O[C@@H]([C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn34)cc2)N1)c5cccnc5,4.52,Dev-set
CHEMBL382165,O[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F,4.96,Dev-set
CHEMBL2334601,O[C@@H](COc1ccc(F)cc1)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,6.06,Dev-set
CHEMBL2334610,O[C@@H](COc1ccc(cc1)C(F)(F)F)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,5.04,Dev-set
CHEMBL237793,O[C@@H](CN1CCC(O)(CC1)c2cccc(F)c2)c3ccc4NC(=O)CCc4c3,5.96,Dev-set
CHEMBL3605129,O[C@@H]1C[C@@H](COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)C[C@@H]1O,5.51,Dev-set
CHEMBL3355544,O[C@@H]1CC[C@H](CC1)Nc2ccn3ncc(c4cccc(OC(F)(F)F)c4)c3n2,4.52,Dev-set
CHEMBL3605130,O[C@@H]1C[C@H](COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)C[C@@H]1O,5.57,Dev-set
CHEMBL1419611,O[C@@H]1C[C@](O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O,4.5,Dev-set
CHEMBL559329,O[C@@H]1CCCC[C@@H]1CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.4,Dev-set
CHEMBL377596,O[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3cccc(O)c3)c4cc(F)ccc4F,4.74,Dev-set
CHEMBL3355550,O[C@@H]1CC[C@H](CC1)Nc2ccn3ncc(c4cccc(c4)C(F)(F)F)c3n2,4.52,Dev-set
CHEMBL1668239,O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5,5.14,Dev-set
CHEMBL2391804,O[C@H](COc1cc(O)ccc1C(=O)N2CC[C@H](O)C2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,4.6,Dev-set
CHEMBL2391800,O[C@H](COc1cc(F)ccc1C(=O)N2CC[C@H](O)C2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6.15,Dev-set
CHEMBL2208432,O[C@H](CNC(=O)N1C(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,6.3,Dev-set
CHEMBL2391810,O[C@H](COc1cc(O)ccc1C(=O)N2CCC(O)CC2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,5.8,Dev-set
CHEMBL2208431,O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,6.4,Dev-set
CHEMBL439304,O[C@H](COc1cc(O)ccc1C(=O)N2C[C@H](O)CO2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,7.6,Dev-set
CHEMBL3099943,O[C@H](COc1cc(O)c(Cl)cc1NC(=O)NC2CC2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6,Dev-set
CHEMBL3402179,O[C@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C(=Cc7ncc(F)c1c67)F,4.22,Dev-set
CHEMBL3400824,O[C@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)CCc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3400818,O[C@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,3.4,Dev-set
CHEMBL3402186,O[C@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(Cl)c1c67,4.22,Dev-set
CHEMBL2391803,O[C@H](COc1cc(O)c(Cl)cc1C(=O)N2CC[C@H](O)C2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,5.08,Dev-set
CHEMBL2391939,O[C@H](COc1cc(F)ccc1C(=O)NC2CC2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,7.42,Dev-set
CHEMBL2207285,O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,6.1,Dev-set
CHEMBL2017100,O[C@@]1(CCNC[C@@H]1c2onc(c2Br)c3cccc4ccccc34)c5ccc(F)c(F)c5,5.4,Dev-set
CHEMBL2017099,O[C@@]1(CCNC[C@@H]1c2onc(c2Br)c3c(Cl)cccc3Cl)c4ccc(F)c(F)c4,5.4,Dev-set
CHEMBL564243,O[C@@H]1CCCC[C@H]1CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.13,Dev-set
CHEMBL2016935,O[C@@]1(CCNC[C@@H]1c2onc(c2)c3ccc(F)cc3Br)c4ccc(F)c(F)c4,5.8,Dev-set
CHEMBL2424933,O[C@@]1(CN2CCC(CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Nc6ccc(F)c1c56,3.69,Dev-set
CHEMBL2424928,O[C@@]1(CN2CCC(CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56,3.62,Dev-set
CHEMBL2016937,O[C@@]1(CCNC[C@@H]1c2onc(c2)c3ccc(F)cc3Cl)c4ccc(F)c(F)c4,5.5,Dev-set
CHEMBL2207666,O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.2,Dev-set
CHEMBL2207280,O[C@H](CNC(=O)C1=CNC(=O)c2ccc(F)cc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.9,Dev-set
CHEMBL2208430,O[C@H](CNC(=O)c1c[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.7,Dev-set
CHEMBL2208435,O[C@H](CNC(=O)c1cnnc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.2,Dev-set
CHEMBL2207661,O[C@H](CNC(=O)c1c[nH]nc1C2CC2)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.6,Dev-set
CHEMBL2207658,O[C@H](CNC(=O)c1c[nH]nc1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,5.5,Dev-set
CHEMBL2208429,O[C@H](CNC(=O)c1n[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,6.6,Dev-set
CHEMBL2441440,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5COCc5c4)CC3,5.6,Dev-set
CHEMBL2441438,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5COC(=O)c5c4)CC3,4.49,Dev-set
CHEMBL3127686,O=C(C1CC2(CCN(CC2)C(=O)c3ccccc3)C1)N4CCN(CC4)C5CCC5,4.48,Dev-set
CHEMBL2441419,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5C(=O)OCc5c4C6CC6)CC3,4.92,Dev-set
CHEMBL253878,O=C(Cc1ccccc1)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23,6.7,Dev-set
CHEMBL2441415,O=C(Cc1ccc(cc1C2CC2)n3cnnn3)N4CCN(CCc5ccc6C(=O)OCc6c5)CC4,5.52,Dev-set
CHEMBL2441408,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5C(=O)OCCc5c4)CC3,4.37,Dev-set
CHEMBL2164741,O[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,3.93,Dev-set
CHEMBL487458,O[C@H]1CN(C[C@H]2C[C@H](O)c3ncccc3C2)CC[C@@H]1c4ccc(F)cc4Cl,4.3,Dev-set
CHEMBL1289624,O[C@H]1CNC(Cn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5)C1,4.52,Dev-set
CHEMBL1097881,O=C([C@H]1C[C@@H](CN1)Oc2ccc(cc2)C#N)N3CCCN(CC3)C4CCC4,5,Dev-set
CHEMBL582978,O\N=C(\c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)/c5ccc(F)c(F)c5,6.51,Dev-set
CHEMBL565614,O\N=C(/c1ccc(CN2CCC3(CC2)OCc4cc(F)ncc34)cc1)\c5ccc(F)c(F)c5,6.55,Dev-set
CHEMBL1097883,O=C([C@H]1C[C@@H](CN1)Oc2ccc(cc2)C#N)N3CCCN(CC3)C4CCCC4,5.54,Dev-set
CHEMBL2441434,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc(cc4)C#N)CC3,6.38,Dev-set
CHEMBL2441411,O=C(Cc1ccc(c(c1)C#N)n2cnnn2)N3CCN(CCc4ccc5C(=O)OCc5c4)CC3,5.15,Dev-set
CHEMBL2441437,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5C(=O)OCc5c4)CC3,4.85,Dev-set
CHEMBL513423,O[C@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@@H]1c4ccc(F)cc4Cl,4.89,Dev-set
CHEMBL3683711,O[C@H](COc1ccc(O)cc1)CN2CCN(CC2)c3ccc(Cl)cc3,4.4,Dev-set
CHEMBL3688394,O[C@H](COc1ccc2NC(=O)Cc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5,Dev-set
CHEMBL3688392,O[C@H](COc1ccc2NC(=O)C=Cc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5.1,Dev-set
CHEMBL3127677,O=C(C1CC2(CCN(CC2)C3CCOCC3)C1)N4CCN5CCCCC5C4,4.48,Dev-set
CHEMBL2441435,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4cccc(c4)C#N)CC3,5.57,Dev-set
CHEMBL2441436,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5nonc5c4)CC3,5.89,Dev-set
CHEMBL1209217,O=C(C1CCOC1)N2C[C@@H]3[C@H](CNc4nc(cs4)c5ccccn5)[C@@H]3C2,5.7,Dev-set
CHEMBL2441441,O=C(Cc1ccc(cc1)n2cnnn2)N3CCN(CCc4ccc5C(=O)CCc5c4)CC3,5.19,Dev-set
CHEMBL3127675,O=C(C1CC2(CCN(CC2)C3CCOCC3)C1)N4CCN(CC4)C5CCC5,4.48,Dev-set
CHEMBL3127685,O=C(C1CC2(CCN(CC2)c3ccccc3)C1)N4CCN(CC4)C5CCC5,4.48,Dev-set
CHEMBL3317856,O=C1C=CC2=C3N1C[C@@H](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2,2.85,Dev-set
CHEMBL8320,O=C1C=CC(=O)C=C1,4.3,Dev-set
CHEMBL2165062,O=C1C=Cc2ccc(cc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4)C#N,4.36,Dev-set
CHEMBL437206,C1CCCN1C(=O)[C@@H](N)[C@H](C)c2nc(no2)-c3c(Cl)cc(cc3)S(=O)(=O)C,4.43,Dev-set
CHEMBL1289833,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CC6CC5CO6)c3,4.8,Dev-set
CHEMBL1289053,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CC5=NCCN5)c3,5.07,Dev-set
CHEMBL3318999,O=C1C=Cc2ncc(Oc3cccnc3)cc2N1CCN4CCC(CC4)c5nc6cc(ccc6[nH]5)C#N,5.85,Dev-set
CHEMBL524862,O=C1[C@H]2CCN1c3ccccc3c4cccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)c4,5.59,Dev-set
CHEMBL188678,O=C1C=C(Oc2c1cccc2c3cccc4c5ccccc5sc34)N6CCOCC6,4.85,Dev-set
CHEMBL1641614,O=C1C=C(OCc2ccccc2)C=CN1c3ccc(OCCN4CCCC4)cc3,8.09,Dev-set
CHEMBL502560,O=C1[C@H]2CCN1Cc3cccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)c3,5.33,Dev-set
CHEMBL1642482,O=C1C=C(OCc2ccccc2)C=CN1c3ccc(OCCN4CCCCC4)cc3,8.24,Dev-set
CHEMBL496879,O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.08,Dev-set
CHEMBL498260,O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CCN2)ccc5C#N)cc34,6.68,Dev-set
CHEMBL3127702,O=C(C1CC12CCN(CC2)C3CCOCC3)N4CCN(CC4)C5CCCCC5,4.48,Dev-set
CHEMBL1823047,O=C(C1CC(CN1)Oc2ccc(cc2)C#N)N3CCCN(CC3)C4CCCC4,5.54,Dev-set
CHEMBL1823046,O=C(C1CC(CN1)Oc2ccc(cc2)C#N)N3CCCN(CC3)C4CCC4,5,Dev-set
CHEMBL3127707,O=C(C1CC12CCNCC2)N3CCN(CC3)C4CCCCC4,4.48,Dev-set
CHEMBL2164743,O[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,3.48,Dev-set
CHEMBL3127701,O=C(C1CC12CCN(CC2)C3CCOCC3)N4CCN(CC4)C5CCCC5,4.48,Dev-set
CHEMBL3127700,O=C(C1CC12CCN(CC2)C3CCOCC3)N4CCN(CC4)C5CCC5,4.48,Dev-set
CHEMBL1289727,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCOCC5)c3,4.52,Dev-set
CHEMBL1289623,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4C[C@@H]5CCCN5)c3,5.7,Dev-set
CHEMBL1642468,O=C1C=C(OCc2ccccc2)C=CN1c3ccc(OCCN4CCOCC4)cc3,8,Dev-set
CHEMBL1289283,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCCC5)c3,5.6,Dev-set
CHEMBL3127699,O=C(C1CC12CCN(CC2)C3CCOCC3)N4CCN(CC4)C5CC5,4.48,Dev-set
CHEMBL3127708,O=C(C1CC12CCN(CC2)C3CCCCC3)N4CCN(CC4)C5CCCCC5,4.68,Dev-set
CHEMBL1289834,O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCNCC5)c3,4.8,Dev-set
CHEMBL3688391,O[C@H](COc1ccc2[nH]ncc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,6,Dev-set
CHEMBL2069324,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc(cs4)c5ccccc5,4.6,Dev-set
CHEMBL2070941,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc(cs4)C5CC5,4,Dev-set
CHEMBL2070949,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cccnc5s4,4,Dev-set
CHEMBL3127693,O=C(N1CCN(CC1)C2CCC2)N3CCC4(CCN(CC4)C(=O)c5ccccc5)C3,4.48,Dev-set
CHEMBL3577956,O=C(N1CCN(CC1)C2CCC2)c3ccc(CN4CCOCC4)cc3,5,Dev-set
CHEMBL373860,O=C(N1CCN(CC1)C2CC2)N3Cc4ccccc4C3,4.28,Dev-set
CHEMBL441705,O=C(N1CCN(CC1)C2CCCC2)N3Cc4ccccc4C3,4.91,Dev-set
CHEMBL2021992,O=C(NC(c1ccccc1)c2ccccc2)NS(=O)(=O)c3ccc(OCCCN4CCCCC4)cc3,4,Dev-set
CHEMBL1242923,O=C(Cc1ccccc1)NC2CCN(CCCN3C(=O)COc4ccccc34)CC2,4.7,Dev-set
CHEMBL1761694,O[C@H]1CCC[C@H](C1)NC(=O)c2noc(c2CNCC3CC3)c4ccc(cc4)C(F)(F)F,5.3,Dev-set
CHEMBL249093,O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c3cn[nH]c3,4.52,Dev-set
CHEMBL2070937,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccccc5s4,5.1,Dev-set
CHEMBL3086047,O=C(NC(c1ccccc1)c2ccccc2)[C@@H]3CC[C@H](C[C@H]3c4ccccc4)N5CCOCC5,6.77,Dev-set
CHEMBL1557307,O=C(NC(=S)Nc1nc2c(CSc3ccccc23)s1)c4ccccc4,5.3,Dev-set
CHEMBL556487,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5ccncc5,5,Dev-set
CHEMBL552402,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4oc5ccccc5n4,5.09,Dev-set
CHEMBL561259,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4nocn4,4.52,Dev-set
CHEMBL557032,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5cnccn5,4.6,Dev-set
CHEMBL2071095,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4,4,Dev-set
CHEMBL564757,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5cccnc5,5.7,Dev-set
CHEMBL552382,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5ccccn5,4.52,Dev-set
CHEMBL1464333,O=C(N1CCN(CCc2ccccc2)CC1)c3ccccc3,5.3,Dev-set
CHEMBL1556270,O=C(NC(=S)Nc1nc(cs1)c2ccccc2)c3occc3,6.8,Dev-set
CHEMBL1485892,O=C(NC(=S)Nc1ccccc1)c2cc(nc3ccccc23)c4ccccc4,6.4,Dev-set
CHEMBL551414,O=C(N1CCOCC1)c2ccc(cc2)C3=CC4(CCNCC4)Oc5ccccc35,4.27,Dev-set
CHEMBL551921,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5ccc6ccccc6n5,5.59,Dev-set
CHEMBL561379,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4ocnn4,4.57,Dev-set
CHEMBL2070950,O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccncc5s4,4,Dev-set
CHEMBL2334264,O[C@H](COc1ccc(F)cc1)CN2CCN(Cc3ccc(Cl)cc3)CC2,5.87,Dev-set
CHEMBL2334265,O[C@H](COc1ccc(F)cc1)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2,6.54,Dev-set
CHEMBL3099945,O[C@H](COc1cc(O)ccc1NC(=O)NC2CC2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,5.62,Dev-set
CHEMBL2334620,O[C@H](COc1ccc(Cl)cc1)CN2CCN(Cc3c(F)cccc3Cl)CC2,5.68,Dev-set
CHEMBL2204278,O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCN(CC4)c5cc6scnc6cn5,4.88,Dev-set
CHEMBL3099953,O[C@H](COc1cccc2C=CC(=O)Nc12)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6.22,Dev-set
CHEMBL2334618,O[C@H](COc1ccc(Cl)cc1)CN2CCN(Cc3ccc(Cl)cc3)CC2,6.49,Dev-set
CHEMBL3688396,O[C@H](COc1ccc2NC(=O)CCc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5.3,Dev-set
CHEMBL3688395,O[C@H](COc1ccc2NC(=S)Nc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5.1,Dev-set
CHEMBL3688388,O[C@H](COc1ccc2NC(=O)Oc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5.8,Dev-set
CHEMBL3688393,O[C@H](COc1ccc2NC(=O)Nc2c1)CN3CCN(CC3)c4ccc(Cl)cc4,5.1,Dev-set
CHEMBL2391795,O[C@H](COc1cc(O)ccc1C(=O)NC2CC2)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6.52,Dev-set
CHEMBL2334275,O[C@H](COc1ccc(cc1)C(F)(F)F)CN2CCN(Cc3c(F)cccc3Cl)CC2,4.85,Dev-set
CHEMBL3099947,O[C@H](COc1cc(O)ccc1NC(=O)NC2CC2)CN3CCC4(CC3)Cc5cc(F)ccc5O4,5.42,Dev-set
CHEMBL3099952,O[C@H](COc1cccc2CCC(=O)Nc12)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6.3,Dev-set
CHEMBL487827,O[C@H]1C[C@H](CN2CCC(CC2)c3ccccc3)CCc4cccnc14,4.96,Dev-set
CHEMBL486644,O[C@H]1C[C@H](CN2CCC(CC2)c3c(Cl)cccc3Cl)CCc4cccnc14,6.03,Dev-set
CHEMBL3099951,O[C@H](COc1cccc2OCC(=O)Nc12)CN3CCC4(CC3)Cc5cc(Cl)ccc5O4,6.22,Dev-set
CHEMBL487485,O[C@H]1C[C@H](CN2CCC(CC2)c3ccccc3Cl)CCc4cccnc14,5.82,Dev-set
CHEMBL2203589,O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCC(CC4)(C#N)c5ccccc5,5.29,Dev-set
CHEMBL1761695,O[C@H]1CCC[C@H](C1)NC(=O)c2noc(c2CNCC3CCC3)c4ccc(cc4)C(F)(F)F,5.9,Dev-set
CHEMBL2204277,O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCN(CC4)c5cc6ccccc6cn5,5.7,Dev-set
CHEMBL2203585,O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCC(CC4)(C#N)c5ccccn5,4.79,Dev-set
CHEMBL2204275,O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCN(CC4)c5ccc(cc5)C#N,6.41,Dev-set
CHEMBL3261922,O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C#N,4.48,Dev-set
CHEMBL1289515,O[C@H]1CCN(CCn2ncc3cc(ccc23)N4C=CC(=CC4=O)OCc5ccccc5)C1,5.05,Dev-set
CHEMBL552224,O[C@H]1CCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,4.5,Dev-set
CHEMBL1290412,O[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]3CC[C@@H](CC3)c4ccccc4,6,Dev-set
CHEMBL526466,O=C1[C@H]2CCN1[C@@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,7.1,Dev-set
CHEMBL526656,O=C1[C@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.33,Dev-set
CHEMBL516874,O=C1[C@H]2CCN1[C@@H]3CCOc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,6.82,Dev-set
CHEMBL525369,O=C1[C@H]2CCN1[C@@H]3CCCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.15,Dev-set
CHEMBL465417,O=C1[C@@H]2CCN1[C@@H]3CCOc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.04,Dev-set
CHEMBL53821,O=C1[C@@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,4.98,Dev-set
CHEMBL55826,O=C1[C@@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CCN2)ccc5C#N)cc34,5.09,Dev-set
CHEMBL526521,O=C1[C@@H]2CCN1[C@@H]3CCCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,4.92,Dev-set
CHEMBL487445,O=C(NCCCN1CCCCC1)Nc2ccc(cc2)S(=O)(=O)Nc3ccccc3C(=O)c4ccccc4,6,Dev-set
CHEMBL3358509,O=C(NCCCCN1CCN(CC1)c2ccccc2)c3ccc4ncccc4c3,5,Dev-set
CHEMBL526277,O=C1[C@H](CCN1Cc2ccccc2)N(CCN3CCOCC3)Cc4cncn4Cc5ccc(cc5)C#N,6.72,Dev-set
CHEMBL522568,O=C1[C@H](CCN1Cc2ccccc2)N(CCN3CCNCC3)Cc4cncn4Cc5ccc(cc5)C#N,5.96,Dev-set
CHEMBL329067,O=C1[C@H](CCN1Cc2ccccc2)N(CCCc3ccccc3)Cc4cncn4Cc5ccc(cc5)C#N,7.62,Dev-set
CHEMBL316502,O=C1[C@H](CCN1Cc2ccccc2)NCc3cncn3Cc4ccc(cc4)C#N,5.14,Dev-set
CHEMBL2158231,O=C(Nc1ccc(cc1C2=CCCCC2)C3CCN(CC3)C(=O)c4cccnc4)c5nc(c[nH]5)C#N,5,Dev-set
CHEMBL454086,O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccccn3)OCC4CCCO4,5,Dev-set
CHEMBL2158230,O=C(Nc1ccc(cc1C2=CCCCC2)C3CCN(CCN4CCOCC4)CC3)c5nc(c[nH]5)C#N,5,Dev-set
CHEMBL252430,O=C(NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12)c6cccnc6,6.7,Dev-set
CHEMBL252230,O=C(NC1CCc2cc(CCN3CCN(CC3)c4nsc5ccccc45)ccc12)C6CC6,6.9,Dev-set
CHEMBL2031872,O=C(NC1CCC1)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,5.6,Dev-set
CHEMBL253024,O=C(NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12)C6CC6,7.5,Dev-set
CHEMBL327946,O=C1[C@H](CCN1Cc2ccccc2)N(Cc3cccnc3)Cc4cncn4Cc5ccc(cc5)C#N,6.06,Dev-set
CHEMBL99371,O=C1[C@H](CCN1c2ccncc2)NCc3cncn3Cc4ccc(cc4)C#N,5.49,Dev-set
CHEMBL523570,O=C1[C@@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.57,Dev-set
CHEMBL524909,O=C1[C@@H]2CCN1Cc3cccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)c3,4.96,Dev-set
CHEMBL2158224,O=C(Nc1ccc(cc1C2=CCCCC2)C3CCN(Cc4ccccn4)CC3)c5nc(c[nH]5)C#N,5.11,Dev-set
CHEMBL1822304,O=C(NCC1(CCCC1)N2CCCC2)N3CCC(CC3)c4onc(n4)c5ccc6ccccc6n5,5.15,Dev-set
CHEMBL100566,O=C1[C@H](CCN1c2cccc3ncccc23)NCc4cncn4Cc5ccc(cc5)C#N,5.09,Dev-set
CHEMBL1255867,NCCNS(=O)(=O)c1cccc(c12)c(Cl)ccc2,4.65,Dev-set
CHEMBL1324314,NCCNc1cccc(c12)cccc2,4.45,Dev-set
CHEMBL3605133,NCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.76,Dev-set
CHEMBL2024378,NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1,4.03,Dev-set
CHEMBL2024309,NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1,4.62,Dev-set
CHEMBL2024308,NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1,4,Dev-set
CHEMBL2207282,NS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.2,Dev-set
CHEMBL816,NCCN,7.05,Dev-set
CHEMBL3608742,NS(=O)(=O)c1ccc(Oc2cnc3C=CC(=O)N(CCN4CCC(CC4)c5nc6cc(Cl)ccc6[nH]5)c3c2)cc1,4.48,Dev-set
CHEMBL3319001,NS(=O)(=O)c1ccc(Oc2cnc3C=CC(=O)N(CCN4CCC(CC4)c5nc6cc(ccc6[nH]5)C(F)(F)F)c3c2)cc1,4.48,Dev-set
CHEMBL1256290,NCCNC(=O)c1c(scn1)-c2cc(F)ccc2,4.45,Dev-set
CHEMBL1515334,NCCNS(=O)(=O)c1cccc(c12)cncc2,4.9,Dev-set
CHEMBL3605134,NCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.1,Dev-set
CHEMBL322007,NCCCN(Cc1cncn1Cc2ccc(cc2)C#N)[C@H]3CCN(Cc4ccccc4)C3=O,6.32,Dev-set
CHEMBL497604,O=C(NCCCCN1CCN(CC1)c2cccc(c2)C#N)c3oc4ccccc4c3,6.4,Dev-set
CHEMBL1822302,O=C(NCC1(CCCCC1)N2CCOCC2)N3CCC(CC3)c4onc(n4)c5ccc6ccccc6n5,5.37,Dev-set
CHEMBL2440456,O=C(OCC1CCN(Cc2ccc(cc2)c3ccccc3c4nnn[nH]4)CC1)c5c6OCCCn6c7ccccc57,4.56,Dev-set
CHEMBL1822442,O=C(NCC1(CCCC1)N2CCCCC2)N3CCC(CC3)c4onc(n4)c5ccc6ccccc6n5,5.24,Dev-set
CHEMBL3115061,O=C(O)[C@H](C1)NC(=O)c(c(Cl)cc2)cc2OC\C=C\Cn(cc13)cn3,5,Dev-set
CHEMBL3581789,O=C(NCCCNc1nc2ccccc2[nH]1)c3ccc(CN4CCCC4)cc3,4.3,Dev-set
CHEMBL1822294,O=C(NCC1(CCCC1)N2CCOCC2)N3CCC(CC3)c4onc(n4)c5ccc6ccccc6n5,5,Dev-set
CHEMBL1255660,O=C(O)C1(N)CC1,4.5,Dev-set
CHEMBL1734,O=C(O[C@H]1CN2CCC1CC2)N3CCc4ccccc4[C@@H]3c5ccccc5,5.8,Dev-set
CHEMBL2368925,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c4c[nH]c5ccccc45,4.92,Dev-set
CHEMBL319742,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@@H](C1)N2CC3=O)C4CNc5ccccc45,5.23,Dev-set
CHEMBL124754,O=C(OC1CC2CC3CC(C1)N2CC3=O)c4c[nH]c5ccccc45,4.92,Dev-set
CHEMBL498101,O=C1[C@@H]2CCN1[C@@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34,5.37,Dev-set
CHEMBL1488467,O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1,4.1,Dev-set
CHEMBL559101,O=C(NC1CC1c2ccccc2)N3CCC(CC3)n4cccn4,4.52,Dev-set
CHEMBL470929,O=C1CCCCN1C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2,5.74,Dev-set
CHEMBL2031477,O=C1CC2CCc3cc(OC4CCN(CC4)C5CCC5)ccc3C2=NN1,4.74,Dev-set
CHEMBL1417328,O=C1C2CC=CCC2C(=O)N1c3ccc(Cc4ccncc4)cc3,6.1,Dev-set
CHEMBL3608749,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(Oc6cccnc6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL3608752,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(O[C@H]6CCOC6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL3608751,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(O[C@@H]6CCOC6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL3608748,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(Oc6ccon6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL2059307,O=C1CCc2ncccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,4.3,Dev-set
CHEMBL2059308,O=C1CCc2cnccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,4.3,Dev-set
CHEMBL2059305,O=C1CCc2ccccc2N1CCCN3CCC(CC3)c4ccc5[nH]ccc5c4,5.36,Dev-set
CHEMBL2059310,O=C1CCc2cccnc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,5.2,Dev-set
CHEMBL523080,O=C1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@H](N1)C6=O)c5c4)c3,5,Dev-set
CHEMBL524082,O=C1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H](N1)C6=O)c5c4)c3,5,Dev-set
CHEMBL2059309,O=C1CCc2ccncc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,4.3,Dev-set
CHEMBL3608746,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ccc(Oc6cncnc6)nc45)CC3)nc2N1,3.65,Dev-set
CHEMBL3608747,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ccc(Oc6ccon6)nc45)CC3)nc2N1,4,Dev-set
CHEMBL2207748,O=C1CCCN1C2CCN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2,5,Dev-set
CHEMBL2207738,O=C1CCCN1C2CCN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2,5,Dev-set
CHEMBL1642479,O=C1C=C(OCc2ccc3ccccc3c2)C=CN1c4ccc(OCCN5CCCC5)cc4,9.17,Dev-set
CHEMBL1436268,O=c1[nH]c(N)nc(c12)n(c(n2)Br)C(C3O)O[C@H]([C@@H]34)COP([O-])(=O)O4,5.25,Dev-set
CHEMBL3422962,O=C1COc2ccc(CNC34CCC(CCc5c(cnc6ccc(nc56)C#N)C#N)(CC3)OC4)nc2N1,8.78,Dev-set
CHEMBL3608753,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(OCc6ccccn6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL1824045,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)c6occc6)CC3)nc2N1,5.89,Dev-set
CHEMBL1824041,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)C#N)CC3)nc2N1,4.36,Dev-set
CHEMBL3608754,O=C1COc2ccc(CNC3CCN(CCN4C(=O)C=Cc5ncc(OCc6cccnn6)cc45)CC3)nc2N1,4,Dev-set
CHEMBL480130,O=C1CCCN1C2CCN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2,4.82,Dev-set
CHEMBL2207744,O=C1CCCN1C2CCN(CCc3ccc(Oc4nc5ncccc5s4)cc3)CC2,5,Dev-set
CHEMBL482058,O=C1CCCN1C2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2,6,Dev-set
CHEMBL2024401,O=C(Nc1ccccc1)NS(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2,4,Dev-set
CHEMBL2024397,O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(OCCCN3CCCC3)cc2,4,Dev-set
CHEMBL253233,O=C(NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12)c6ccccc6,6.6,Dev-set
CHEMBL3408396,O=C(Nc1ccccc1)C2=NN(\C(=C/3\S\C(=N/c4nc(cc(c5ccccc5)c4C#N)c6ccccc6)\N(C3=O)c7ccccc7)\S2)c8ccccc8,5.47,Dev-set
CHEMBL3301607,O=C(Nc1nc2cccc(c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C5CC5,4,Dev-set
CHEMBL214767,O=C(NC1CCN(Cc2ccc3OCOc3c2)CC1)C4=CC(=O)c5ccccc5O4,8.17,Dev-set
CHEMBL3408390,O=C(Nc1ccccc1)C2=NN(\C(=N\c3nc(cc(c4ccccc4)c3C#N)c5ccccc5)\S2)c6ccccc6,5.08,Dev-set
CHEMBL551517,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5ncccn5,4.52,Dev-set
CHEMBL552061,O=C(NC1CC1c2ccccc2)N3CCC(CC3)c4onc(n4)c5nccc6ccccc56,5.15,Dev-set
CHEMBL564975,O=C(NC1CC1c2ccccc2)N3CCC(CC3)n4ccnn4,4.52,Dev-set
CHEMBL2023920,O=C(Nc1ccc(cc1)c2oc(NCCCN3CCCCC3)nn2)C4CCCCCC4,4.7,Dev-set
CHEMBL2023918,O=C(Nc1ccc(cc1)c2oc(NCCCN3CCCCC3)nn2)C4CCCC4,4.6,Dev-set
CHEMBL563732,O=C(NC1CC1c2ccccc2)N3CCC(CC3)n4cncn4,4.52,Dev-set
CHEMBL454085,O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccccc3)OCC4CCCO4,5.09,Dev-set
CHEMBL377697,O=C(Nc1cccc(c1)N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)C4CC4,5.82,Dev-set
CHEMBL562926,O=C(NC1CCc2ccccc2CC1)N3CCC(CC3)c4onc(n4)c5ccccn5,4.6,Dev-set
CHEMBL2021984,O=C(Nc1cccc2ccccc12)NS(=O)(=O)c3ccc(OCCCN4CCCC4)cc3,4,Dev-set
CHEMBL501480,O=C1[C@H]2CCN1C(c3ccccc3)c4cccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)c4,6.49,Dev-set
CHEMBL138093,O=C1CCC(=NN1)c2ccc(Nc3ccncc3)cc2,5.98,Dev-set
CHEMBL2059312,O=C1CCc2ccccc2N1OCCN3CCC(CC3)N4C(=O)Nc5ccccc45,5.03,Dev-set
CHEMBL2059306,O=C1CCc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,5.14,Dev-set
CHEMBL251834,O=C(NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12)c6oncc6,6.8,Dev-set
CHEMBL387417,O=C(NC1CCN(Cc2ccc3OCOc3c2)CC1)C4=CC(=O)c5ccc(cc5O4)C#N,8.3,Dev-set
CHEMBL257991,O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5,5,Dev-set
CHEMBL550242,O=C(NC1CCc2ccccc2C1)N3CCC(CC3)c4onc(n4)c5ccccn5,5.22,Dev-set
CHEMBL2031873,O=C(NC1CCCC1)c2ccc(cc2)c3ccc4C(=O)N(CCN5CCCC5)CCc4c3,5.09,Dev-set
CHEMBL398744,O=C(NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12)c6occc6,7.5,Dev-set
CHEMBL398619,O=C(NC1CCc2ccc(CCN3CCN(CC3)c4nsc5ccccc45)cc12)c6cccnc6,6.4,Dev-set
CHEMBL1910320,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3ccc(F)c(F)c3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.5,Dev-set
CHEMBL558928,OCCC1CCCCN1C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.51,Dev-set
CHEMBL1271273,OCCCc1cc(nc(n1)C#N)c2cccc(c2)C(F)(F)F,4.51,Dev-set
CHEMBL1762814,OCCN(CC)Cc1c(CC)sc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6.5,Dev-set
CHEMBL1524185,OCCN(CC1)CCN1CCCN(c(c23)cccc2)c4c(C=C3)cccc4,4.9,Dev-set
CHEMBL3605122,OCCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.62,Dev-set
CHEMBL549635,OCCCN(Cc1ccc(F)cc1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,6.2,Dev-set
CHEMBL1872352,OCc1nc2ccccc2n1Cc3ccc(Cl)cc3,4.52,Dev-set
CHEMBL490026,OCCc1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)[C@@H]3C[C@H]3c4ccc(cc4)C(F)(F)F)C(F)(F)F,6.05,Dev-set
CHEMBL1762816,OCCN(C(C)C)Cc1c(Cl)sc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6.2,Dev-set
CHEMBL1762813,OCCN(C)Cc1c(CC)sc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6.2,Dev-set
CHEMBL271998,OCc1ccc(OC2CCN(CC3CCN(CC3)c4cccc(n4)C(=O)O)CC2)cc1Cl,1.18,Dev-set
CHEMBL3127543,OCc1cn(cn1)c2ccc(nn2)N3CCC(CC3)N4CCc5ccc(F)cc45,8,Dev-set
CHEMBL356066,OCCN(CCc1c[nH]c2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3,4.99,Dev-set
CHEMBL932,OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,4.5,Dev-set
CHEMBL3605121,OCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.62,Dev-set
CHEMBL1762815,OCCN(C(C)C)Cc1c(CC)sc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,6.6,Dev-set
CHEMBL98,ONC(=O)CCCCCCC(=O)Nc1ccccc1,4.52,Dev-set
CHEMBL250766,OP(=O)(O)OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)nncc3c2,4,Dev-set
CHEMBL3601331,ONC(=O)CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc(Br)cc3F)c2c1,4.4,Dev-set
CHEMBL34155,OS(=O)(=O)C1CCNCC1,4.65,Dev-set
CHEMBL1256792,S1CCN(C1=2)C[C@@H](N2)c3ccc(Br)cc3,4.95,Dev-set
CHEMBL3217217,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCNCC,4.5,Dev-set
CHEMBL2036268,s1cccc1C(=N)Nc(c2)ccc(c23)[nH]cc3[C@H]4CC[C@H](CC4)NC,4.41,Dev-set
CHEMBL1255739,s1cccc1CN(CCN(C)C)c2ccccn2,5.35,Dev-set
CHEMBL3330652,OCCONC(=O)c1ccn2cncc2c1Nc3ccc(I)cc3F,5.68,Dev-set
CHEMBL3408381,S=C(Nc1ccccc1)Nc2nc(cc(c3ccccc3)c2C#N)c4ccccc4,4.32,Dev-set
CHEMBL3605123,OCCCCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.15,Dev-set
CHEMBL521097,OCCCCNC(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1,7,Dev-set
CHEMBL3601332,ONC(=O)CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1,4.4,Dev-set
CHEMBL1270139,ONC(=O)c1cnc(nc1)N2C[C@H]3CN(Cc4ccc5ccccc5c4)C[C@H]3C2,5.39,Dev-set
CHEMBL508112,S(Sc1nc2ccccc2s1)c3nc4ccccc4s3,4.4,Dev-set
CHEMBL3601334,ONC(=O)CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1,4.4,Dev-set
CHEMBL1169660,OCCNC(=O)c1ccccc1Oc2ncc(Cl)cc2NS(=O)(=O)c3ccc(Cl)c(Cl)c3,4.2,Dev-set
CHEMBL2158302,OCCNC(=O)N1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL58,OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,5.45,Dev-set
CHEMBL2164422,OCCNS(=O)(=O)c1ccc(cc1)c2ccnc3[nH]c(cc23)C4CC4,4.3,Dev-set
CHEMBL2207281,OCCNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,5.3,Dev-set
CHEMBL3221527,OCCOC[C@H](Oc1ncnc2c1cnn2c3c(Cl)cccc3C#N)C(=O)Nc4ccc(F)cn4,4.2,Dev-set
CHEMBL3221524,OCCOC[C@H](Oc1ncnc2c1cnn2c3c(Cl)cccc3Cl)C(=O)Nc4ccc(F)cn4,4.7,Dev-set
CHEMBL3221530,OCCOC[C@H](Oc1ncnc2c1cnn2c3c(F)cccc3Cl)C(=O)Nc4ccc(F)cn4,4.5,Dev-set
CHEMBL3221508,OCCOC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4,4.8,Dev-set
CHEMBL3221521,OCCOC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(F)cn4,4.4,Dev-set
CHEMBL3221506,OCCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(Cl)cn4,4.3,Dev-set
CHEMBL3221507,OCCOC[C@H](Oc1ncnc2c1cnn2c3ncccc3Cl)C(=O)Nc4ccc(cn4)C#N,4.3,Dev-set
CHEMBL3605013,OCCOc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.52,Dev-set
CHEMBL3605120,OCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.54,Dev-set
CHEMBL716,OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24,5.24,Dev-set
CHEMBL3330650,OCCONC(=O)c1ccc2cncn2c1Nc3ccc(I)cc3F,5.36,Dev-set
CHEMBL272242,OCc1ccc(OC2CCN(CC3CCN(CC3)C(=O)c4ccccc4C(=O)O)CC2)cc1Cl,1.01,Dev-set
CHEMBL406028,OCc1ccc(OC2CCN(CC3CCN(CC(=O)O)CC3)CC2)cc1Cl,1.19,Dev-set
CHEMBL239603,OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(n4)c5ccc(Cl)cc5)cc23)C1,6.7,Dev-set
CHEMBL271405,OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccn4)C(=O)O)CC2)cc1Cl,1.48,Dev-set
CHEMBL271766,OCc1ccc(OC2CCN(CC3CCN(CCC#N)CC3)CC2)cc1Cl,0.6,Dev-set
CHEMBL270116,OCc1ccc(OC2CCN(CC3CCN(CC3)c4cccc(c4)C(=O)O)CC2)cc1Cl,0.29,Dev-set
CHEMBL272842,OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccc4)C(=O)O)CC2)cc1Cl,0.12,Dev-set
CHEMBL409449,OCc1ccc(OC2CCN(CC3CCN(CC3)c4ccccc4C(=O)O)CC2)cc1Cl,0.19,Dev-set
CHEMBL551543,OCC1CCCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.31,Dev-set
CHEMBL272241,OCc1ccc(OC2CCN(CC3CCNCC3)CC2)cc1Cl,2.53,Dev-set
CHEMBL1762812,OCCN(CCO)Cc1csc(n1)-c2cn(c(c23)c(Cl)ccc3)CC4CCOCC4,5.6,Dev-set
CHEMBL564674,OCC1CCCN(C1)C(=O)CC2CCN(Cc3oc(cc3)c4ccc(Cl)cc4)CC2,5.63,Dev-set
CHEMBL2323180,OCC1CN(C(=O)O1)c2ccc(cn2)c3ccc4N5[C@@H](COc4c3)[C@H](CO)OC5=O,4.4,Dev-set
CHEMBL239605,OCC1CCCN(CCCC2CCCc3ccc(OCc4ccc(cn4)c5ccccc5F)cc23)C1,6.4,Dev-set
CHEMBL2164887,OCC1CCCCN1C(=O)c2cc3ccccn3c2c4cccc(c4)C#N,4.61,Dev-set
CHEMBL394236,OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(n4)c5ccccc5F)cc23)C1,5.9,Dev-set
CHEMBL3217010,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCNCCO,4.5,Dev-set
CHEMBL1808630,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3ccccc3,4.52,Dev-set
CHEMBL1808633,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3cccnc3,4.52,Dev-set
CHEMBL1938433,ONC(=O)\C=C\c1ccc2OC3(CCN(Cc4ccccc4)CC3)CC(=O)c2c1,5.42,Dev-set
CHEMBL408513,ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc2ccccc2,4.52,Dev-set
CHEMBL1808629,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)Cc3ccccc3,4.52,Dev-set
CHEMBL1808642,ONC(=O)\C=C\c1ccc2CN(Cc3ccccc3)Cc2c1,4.6,Dev-set
CHEMBL1808638,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3ccc(cc3)C(F)(F)F,4.52,Dev-set
CHEMBL1808639,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3cccc(c3)C(F)(F)F,4.52,Dev-set
CHEMBL1808645,ONC(=O)\C=C\c1ccc2CN(CCc3cnn4ccccc34)Cc2c1,5.28,Dev-set
CHEMBL2390995,ONC(=O)\C=C\c1ccc2OC3(CCN(Cc4ccc(F)cc4)CC3)CC(=O)c2c1,5.62,Dev-set
CHEMBL1819255,ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)c4ccccc4)cc1,5.83,Dev-set
CHEMBL1808628,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)C3CC3,4.52,Dev-set
CHEMBL3417752,ONC(=O)C1(CCC2(CCNCC2)C1)S(=O)(=O)c3ccc(Oc4ccc(cc4)C(=O)N5CCCC5)cc3,4,Dev-set
CHEMBL3417745,ONC(=O)C1(CCC2(CCNCC2)C1)S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3,4,Dev-set
CHEMBL1808644,ONC(=O)\C=C\c1ccc2CN(CCc3c[nH]c4ccccc34)Cc2c1,4.52,Dev-set
CHEMBL1808643,ONC(=O)\C=C\c1ccc2CN(CCC3CCCCC3)Cc2c1,4.66,Dev-set
CHEMBL1329033,Oc1ccc(CC(C#N)C(=O)N2CCc3ccccc23)cc1O,4.8,Dev-set
CHEMBL208028,Oc1cc(NC2CCN(Cc3ccc4OCOc4c3)CC2)c5cc(Cl)ccc5n1,7,Dev-set
CHEMBL1829613,Oc1ccc(cc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5.39,Dev-set
CHEMBL3393717,Oc1ccc(c(F)c1)c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2,6.1,Dev-set
CHEMBL1288675,Oc1cc(F)ccc1C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc4ccc(cc4)C#N)c5cccc(F)c5)(CC2)c6cccc(F)c6,6.1,Dev-set
CHEMBL1448387,Oc1cc2C[C@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O,4.65,Dev-set
CHEMBL97760,Oc1cc(nc2nc(Cl)ccc12)c3ccccc3,4.45,Dev-set
CHEMBL240876,Oc1cc(F)ccc1\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F,5.7,Dev-set
CHEMBL53898,Oc1ccc(\C=C(/C#N)\C(=O)NCCCc2ccccc2)cc1O,4.8,Dev-set
CHEMBL129795,Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1,5.4,Dev-set
CHEMBL1808631,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3cccs3,4.52,Dev-set
CHEMBL1808632,ONC(=O)\C=C\c1ccc2CN(Cc2c1)S(=O)(=O)c3ccncc3,4.52,Dev-set
CHEMBL293749,Oc1ccc(\C=C(/C#N)\C(=O)NCCc2ccccc2)cc1O,5.4,Dev-set
CHEMBL237320,Oc1ccc(cc1)[C@@]2(O)CC[C@@H](CC2)NC(=O)CCc3ccccc3,4.52,Dev-set
CHEMBL1684057,C1CCCCC1(C(C)NC)c2cc(Cl)c(Cl)cc2,4.6,Dev-set
CHEMBL56543,Oc1ccc(\C=C(/C#N)\C(=O)NCc2ccccc2)cc1O,4.9,Dev-set
CHEMBL3216119,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCN(C)CC,5.3,Dev-set
CHEMBL3216120,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCN(C)CCO,5.2,Dev-set
CHEMBL3216121,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCNC,4.5,Dev-set
CHEMBL3215675,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCNC(C)C,4.56,Dev-set
CHEMBL1808622,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)c3cccc(c3)C(F)(F)F,4.52,Dev-set
CHEMBL1819272,ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)c4ccccc4)cc1,4.98,Dev-set
CHEMBL3417746,ONC(=O)C1(CCC2(CCNCC2)C1)S(=O)(=O)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3,4.3,Dev-set
CHEMBL1808619,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C3CC3,4.52,Dev-set
CHEMBL554891,S1CCN(C1=2)CC(N2)c3ccccc3,4.45,Dev-set
CHEMBL3190811,Sc1nc(cn1\N=C\c2cccc3ccccc23)c4ccccc4,6.2,Dev-set
CHEMBL1377688,Sc1ncnc2c1sc3nc(c4CCCCc4c23)c5ccccc5,5.8,Dev-set
CHEMBL1535318,Sc1nnc(CSc2nc3ccccc3s2)n1C4CCCCC4,5,Dev-set
CHEMBL2036270,s1cccc1C(=N)Nc(c2)ccc(c23)[nH]cc3[C@H]4CC[C@H](CC4)NCC,4.64,Dev-set
CHEMBL3216122,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)C4CCNC4,4.5,Dev-set
CHEMBL3215891,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCCNC,4.52,Dev-set
CHEMBL3216787,s1cccc1C(=N)Nc(c2)ccc(c23)N(CCC3)CCCNCCO,4.5,Dev-set
CHEMBL1963307,OC(COc1ccc(F)cc1C(=O)CCc2ccccc2)CN3CCN(CC3)C(c4ccccc4)c5ccccc5,5.32,Dev-set
CHEMBL2146598,O=C1Nc2ccccc2N1C3CCN(CC3)C4CCOCC4,4.2,Dev-set
CHEMBL1914844,c1ccccc1CCC(=O)c2c(cccc2)OCC(O)CN3CCN(CC3)c(cc4)ccc4C,5.37,Dev-set
CHEMBL1963280,OC(COc1ccccc1C(=O)CCc2ccccc2)CN3CCC(CC3)c4ccccc4,5.46,Dev-set
CHEMBL1819258,ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)c4cccs4)cc1,6.32,Dev-set
CHEMBL1094040,ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c3c[nH]c4ccccc34)cc1,4.53,Dev-set
CHEMBL1093052,ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c3c([nH]c4ccccc34)c5ccccc5)c(F)c1,4.71,Dev-set
CHEMBL1819256,ONC(=O)\C=C\c1ccc(CNCCc2c([nH]c3ccccc23)c4ccccn4)cc1,5.81,Dev-set
CHEMBL1808624,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)Cc3ccccc3,4.52,Dev-set
CHEMBL1808620,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C3CCCC3,4.52,Dev-set
CHEMBL344227,ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccccc23)cc1,4.56,Dev-set
CHEMBL1808623,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)c3cccnc3,4.52,Dev-set
CHEMBL1093051,ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c3c[nH]c4ccccc34)c(F)c1,4.8,Dev-set
CHEMBL3330653,OCCONC(=O)c1ncc2cncn2c1Nc3ccc(I)cc3F,5.48,Dev-set
CHEMBL1808621,ONC(=O)\C=C\c1ccc2CN(Cc2c1)C(=O)C3CCCCC3,4.52,Dev-set
CHEMBL1094041,ONC(=O)\C=C\c1ccc(CN2CCCC(C2)c3c([nH]c4ccccc34)c5ccccc5)cc1,4.55,Dev-set
CHEMBL1671892,OCCNC(=O)C1CCC(CC1)c2ncc([nH]2)c3cccc(c3)C(F)(F)F,6.3,Dev-set
CHEMBL563247,O=C1N(CCN2Cc3ccccc3C2)CCN1c4csc5ccccc45,5.1,Dev-set
CHEMBL262341,O=C1N=CC=C2N=C(C(=CC12)c3ccccc3)c4ccc(CN5CCC(CC5)c6n[nH]c(n6)c7ccccn7)cc4,5.25,Dev-set
CHEMBL554914,O=C1N(CCN2Cc3ccccc3C2)CCN1Cc4ccccc4,4.6,Dev-set
CHEMBL559856,O=C1N(CCN2Cc3ccccc3C2)CCN1c4cccc(c4)C#N,5.5,Dev-set
CHEMBL556478,O=C1N(CCN2Cc3ccccc3C2)CCN1c4ccc5sccc5c4,5.7,Dev-set
CHEMBL487059,O=C1N(Cc2ccccc2)C(=Nc3ccccc13)c4ccc(OCCCN5CCCCC5)cc4,6.77,Dev-set
CHEMBL3305005,COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,6.22,Dev-set
CHEMBL559004,O=C1N(CCN2Cc3ccccc3C2)CCN1c4ccc5occc5c4,5.1,Dev-set
CHEMBL2059313,O=C1COc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5cccnc45,4.89,Dev-set
CHEMBL3408391,O=C1CS\C(=N/c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\N1c5ccccc5,4.34,Dev-set
CHEMBL2059315,O=C1COc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5cnccc45,4.34,Dev-set
CHEMBL2059311,O=C1COc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccccc45,5.18,Dev-set
CHEMBL1916535,O=C1COc2ccccc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4,4.7,Dev-set
CHEMBL2325208,CCCCCCCCc1cccc(CCCCCCCC)[n+]1C,7.82,Dev-set
CHEMBL51085,O=C1N([Se]c2ccccc12)c3ccccc3,4.45,Dev-set
CHEMBL2059316,O=C1COc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ncccc45,4.66,Dev-set
CHEMBL490129,O1COc(c12)ccc3c2c[n+](C)c4c3ccc5c4cc6c(c5)OCO6,4.8,Dev-set
CHEMBL435886,OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccc(cn45)C(F)(F)F)[C@H](C2)c6cccc(F)c6,5,Dev-set
CHEMBL2113086,OC(=O)[C@@H](CC1CCC1)N2C[C@H](CN3CCC(CC3)c4cnc5ccccn45)[C@H](C2)c6cccc(F)c6,5.57,Dev-set
CHEMBL2158836,OC(=O)[C@@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5.2,Dev-set
CHEMBL2158820,OC(=O)[C@@H](N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,4.6,Dev-set
CHEMBL3605003,OC(=O)[C@@H]1C[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.22,Dev-set
CHEMBL3342774,OC(=O)[C@@H]1CC[C@@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(ccc5[nH]4)C(F)(F)F,5.2,Dev-set
CHEMBL3342772,OC(=O)[C@@H]1CC[C@@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(Cl)ccc5[nH]4,4.8,Dev-set
CHEMBL3342770,OC(=O)[C@@H]1CC[C@@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(F)ccc5[nH]4,5,Dev-set
CHEMBL1668240,OC(=O)[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c(nc4cc(F)c(F)cc34)c5ccc(Cl)cc5,5.12,Dev-set
CHEMBL3342775,OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(ccc5[nH]4)C(F)(F)F,5,Dev-set
CHEMBL3342773,OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(Cl)ccc5[nH]4,5.4,Dev-set
CHEMBL3342771,OC(=O)[C@@H]1CC[C@H](CC1)OC2CCN(CC2)c3ccc(cn3)c4nc5cc(F)ccc5[nH]4,4.2,Dev-set
CHEMBL1276947,OC(=O)[C@]12C[C@H]1CN(C2)C3CC[C@@]4(C3)Cc5ccccc5Cc6ccccc46,4.4,Dev-set
CHEMBL2158771,OC(=O)[C@H](Cc1ccc(cc1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5.3,Dev-set
CHEMBL2158838,OC(=O)[C@H](Cc1ccc(Cl)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5.4,Dev-set
CHEMBL3287854,O=C1NOC(=C1)[C@H]2CCN[C@@H](CCc3ccccc3)C2,0,Dev-set
CHEMBL1290037,O=C1O[C@@]2(CC[C@H](CC2)c3nc4cc(ccc4[nH]3)C#N)CN1c5ccccc5,5,Dev-set
CHEMBL488428,O=C1NC=C(C=C1)c2nnc([nH]2)C3CCN(Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)CC3,5,Dev-set
CHEMBL446703,O=C1NCC(c2ccccc2)C13CCN(CC3)C4(CCCOC4)c5ccccc5,4.96,Dev-set
CHEMBL3305167,COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.74,Dev-set
CHEMBL1290147,O=C1O[C@@]2(CC[C@H](CC2)c3nc4cc(ccc4[nH]3)C#N)CN1c5ccccn5,4.9,Dev-set
CHEMBL1945844,O=C1NN=CC(=C1)c2ccc(OC3CCN(CC3)C4CCC4)cc2,5.7,Dev-set
CHEMBL3287849,O=C1NOC(=C1)[C@H]2CCN[C@@H](Cc3ccccc3)C2,0,Dev-set
CHEMBL1428317,O=C1NC(=S)NC(=O)C1=NNc2ccc(cc2)S(=O)(=O)N3CCc4ccccc34,6.2,Dev-set
CHEMBL367107,O=C1NC(=O)C(=C1c2cn(c3ccc4ccccc4c3)c5ccccc25)c6nn(CCCN7CCCC7)c8ccccc68,8,Dev-set
CHEMBL2059304,O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3,5.68,Dev-set
CHEMBL268868,O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc4ccccc4)cc12,4.9,Dev-set
CHEMBL507130,O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5n[nH]c(n5)c6ccccn6)cc3)c(cc12)c7ccccc7,5.25,Dev-set
CHEMBL2096837,O=C1NC[C@@H](c2ccccc2)C13CCN(CC3)C4CCCCC4c5ccccc5,5.85,Dev-set
CHEMBL367106,O=C1NC(=O)C(=C1c2cn(c3ccc4ccccc4c3)c5ccccc25)c6nn(CCCN7CCOCC7)c8ccccc68,6.1,Dev-set
CHEMBL1667967,O=C1NC=Cc2cc(O[C@H]3CCCNC3)ccc12,4,Dev-set
CHEMBL1189679,O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5,5.7,Dev-set
CHEMBL3408393,O=C1N(\C(=N\c2nc(cc(c3ccccc3)c2C#N)c4ccccc4)\S/C/1=C/5\SC(=NN5c6ccccc6)c7ccccc7)c8ccccc8,5.6,Dev-set
CHEMBL3338895,O=C1NC(=O)\C(=C/c2ccccc2OCc3oc(nn3)c4ccccc4)\S1,4.39,Dev-set
CHEMBL479241,O=C1N(C(=Nc2ccccc12)c3ccccc3)c4ccc(OCCCN5CCCC5)cc4,5.96,Dev-set
CHEMBL518431,O=C1N(C=Nc2ccccc12)c3ccc(OCCCN4CCCC4)cc3,6.15,Dev-set
CHEMBL2059314,O=C1COc2ccccc2N1CCCN3CCC(CC3)N4C(=O)Nc5ccncc45,4.3,Dev-set
CHEMBL487060,O=C1N(C(=Nc2ccccc12)c3ccc(OCCCN4CCCCC4)cc3)c5ccccc5,6.34,Dev-set
CHEMBL3140084,CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1,8.7,Dev-set
CHEMBL1258647,O=C1NCc2ccc(OCCCCN3CCN(CC3)c4cccc5ccccc45)cc12,5.7,Dev-set
CHEMBL1258533,O=C1NCc2ccc(OCCCN3CCN(CC3)c4cccc5ccccc45)cc12,5.6,Dev-set
CHEMBL446134,O=C1NCCc2nc(c3ccc(CN4CCC(CC4)c5nnc([nH]5)c6ccccn6)cc3)c(cc12)c7ccccc7,5.6,Dev-set
CHEMBL300555,O=C1NCN(c2ccccc2)C13CCN(CC4COc5ccccc5O4)CC3,5.1,Dev-set
CHEMBL3121096,O=C1NN=C([C@@H]2C[C@H]12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,5.22,Dev-set
CHEMBL3121095,O=C1NN=C([C@H]2C[C@@H]12)c3ccc(OC4CCN(CC4)C5CCC5)cc3,4.85,Dev-set
CHEMBL1950643,O=C1NN=C(C=C1)c2ccc(OC3CCN(CC3)C4CCC4)cc2,5.1,Dev-set
CHEMBL1950736,O=C1NN=C(C=C1)c2ccc(OC3CCN(CC3)C4CCC4)nc2,5.05,Dev-set
CHEMBL2158778,OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4)CC2,4,Dev-set
CHEMBL2312924,O=P(NCc1ccccc1c2cccnc2)(c3ccccc3)c4ccccc4,4.48,Dev-set
CHEMBL3355636,O=S(=O)(C1CC1)c2cccc(c2)c3ccc4ncc(c5ccc(cc5)c6nnn[nH]6)n4n3,4.48,Dev-set
CHEMBL521805,O=S(=O)(c1ccccc1)c2ccc3CCNCCc3c2,5.1,Dev-set
CHEMBL148280,O=S(=O)(C1CCN(CCc2ccccc2)CC1)c3ccccc3,5.7,Dev-set
CHEMBL148565,O=S(=O)(C1CCN(CCCc2ccccc2)CC1)c3ccccc3,5.6,Dev-set
CHEMBL1312643,O=S(=O)(Cc1cc(nc(n1)c2ccccn2)N3CCOCC3)c4ccccc4,4.49,Dev-set
CHEMBL38380,O=S(=O)(N1CCCNCC1)c2cccc3cnccc23,4.6,Dev-set
CHEMBL1078595,O=S(=O)(Nc1ccc2CCN(Cc3cc[nH]n3)CCc2c1)c4ccc(nc4)N5CCOCC5,4.8,Dev-set
CHEMBL1935425,O=S1(=O)CCC(CC1)Oc2ccc3OC4(CCN(CC4)C5CCC5)CCc3c2,5.15,Dev-set
CHEMBL1950167,O=S1(=O)c2ccccc2c3ccc(cc13)N4CCN5CCC4CC5,6.3,Dev-set
CHEMBL2313224,O=P(Nc1cccnc1)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL2069507,O=S1(=O)CCC(CC1)C2N[C@H](Cc3c2[nH]c4ccccc34)c5nc(c[nH]5)c6ccccc6,7,Dev-set
CHEMBL1935426,O=S1(=O)CCC(COc2ccc3OC4(CCN(CC4)C5CCC5)CCc3c2)CC1,4.52,Dev-set
CHEMBL2373666,O1[C@H]2C(=O)CC[C@@]3(O)C(N(CC4)CC5CC5)Cc6ccc(c1c6C234)OC,4.75,Dev-set
CHEMBL2373589,O1[C@H]2C(=O)CC[C@@]3(O)C(N(CC4)CC5CC5)Cc6ccc(O)c1c6C234,4.95,Dev-set
CHEMBL82492,O1c2ccccc2Sc3ccccc13,4.55,Dev-set
CHEMBL1334,OCCN(CCO)N=O,5.5,Dev-set
CHEMBL2326693,OCCN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2,5,Dev-set
CHEMBL2158225,OCCN1CCC(CC1)c2ccc(NC(=O)c3nc(c[nH]3)C#N)c(c2)C4=CCCCC4,5,Dev-set
CHEMBL1089078,OCCN1CCC(CC1)N(C(=O)NCc2ccc(F)cc2)c3ccc(Br)cc3,5.1,Dev-set
CHEMBL1093113,OCCN1CCC(CC1)N(C(=O)NCc2ccc(F)cc2)c3ccc(Cl)cc3,4.9,Dev-set
CHEMBL1935436,OCCN1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4,5.5,Dev-set
CHEMBL2420310,OCCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,4.52,Dev-set
CHEMBL449989,OCCN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ccccn8)cc5,5,Dev-set
CHEMBL501612,OCCN1CCN(CC1)c2ccc3nc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5,Dev-set
CHEMBL3221110,OCCN1CCN(CC1)c2cnc3cc(cc(NCc4cccc(c4)[N+](=O)[O-])c3c2)C(F)(F)F,7.43,Dev-set
CHEMBL502113,OCCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)C8=CNC(=O)C=C8)cc5,5.17,Dev-set
CHEMBL449200,OCCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8cc[n+]([O-])cc8)cc5,5,Dev-set
CHEMBL455226,OCCN1CCN(CC1)c2ncc3cc(c4ccccc4)c(nc3n2)c5ccc(CN6CCC(CC6)c7nnc([nH]7)c8ncccn8)cc5,5,Dev-set
CHEMBL567,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,5.38,Dev-set
CHEMBL1834652,OCCn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4ccc5OCOc5c4)c6cc(ccc16)C(F)(F)F,5.12,Dev-set
CHEMBL1834796,OCCn1nc(NCC(=O)NC2CN(C2)[C@@H]3CC[C@@H](CC3)c4nccs4)c5cc(ccc15)C(F)(F)F,4.3,Dev-set
CHEMBL2158779,OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4Cl)CC2,4.5,Dev-set
CHEMBL2158770,OC(=O)[C@H](Cc1cccc(c1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.9,Dev-set
CHEMBL2158777,OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5.2,Dev-set
CHEMBL2158840,OC(=O)[C@H](Cc1cccc(F)c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5,Dev-set
CHEMBL2158835,OC(=O)[C@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.8,Dev-set
CHEMBL2158769,OC(=O)[C@H](Cc1ccccc1C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.6,Dev-set
CHEMBL2158837,OC(=O)[C@H](Cc1ccccc1Cl)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,5,Dev-set
CHEMBL2158839,OC(=O)[C@H](Cc1ccccc1F)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,4.5,Dev-set
CHEMBL2158821,OC(=O)[C@H](N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,4.8,Dev-set
CHEMBL3605005,OC(=O)[C@H]1C[C@@H]1COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,4.36,Dev-set
CHEMBL1499488,OC(=O)\C=C\c1ccc(\C=C\C(=O)O)cc1,4.1,Dev-set
CHEMBL3427385,OC(=O)\C=C\c1ccc(CC2=C(C(=O)Oc3cc(O)ccc23)c4ccccc4)cc1,4,Dev-set
CHEMBL145,OC(=O)\C=C\c1ccc(O)c(O)c1,5.6,Dev-set
CHEMBL3605001,OC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.22,Dev-set
CHEMBL2158815,OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4,5.3,Dev-set
CHEMBL2158819,OC(=O)C(N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,4.5,Dev-set
CHEMBL2146879,O=C1OCc2cc(CCN3CCN(CCc4ccc(C#N)c(OC5CC5)c4)CC3)ccc12,6.33,Dev-set
CHEMBL1290707,O=C1OC2(CCN(CC2)c3nc4ccccc4[nH]3)CN1c5ccccc5,6,Dev-set
CHEMBL2313229,O=P(N(Cc1ccccn1)Cc2ccccn2)(c3ccccc3)c4ccccc4,4.48,Dev-set
CHEMBL1256851,O=C1Oc2cc3occc3c(OCCCCc4ccccc4)c2C=C1,4.65,Dev-set
CHEMBL2146871,O=C1OCc2cc(CCN3CCN(CCc4ccc(cc4)C#N)CC3)ccc12,6.37,Dev-set
CHEMBL2146870,O=C1OCc2cc(CCN3CCN(CCc4ccc5C(=O)OCc5c4)CC3)ccc12,5.72,Dev-set
CHEMBL2146872,O=C1OCc2cc(CCN3CCN(CCc4ccc5nonc5c4)CC3)ccc12,6.55,Dev-set
CHEMBL518155,O=C1OCCN1C2CCN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2,4.62,Dev-set
CHEMBL2313225,O=P(N(c1cccnc1)c2cccnc2)(c3ccccc3)c4ccccc4,4.48,Dev-set
CHEMBL482056,O=C1OCCN1C2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2,6.3,Dev-set
CHEMBL1256998,O1CCOc(c12)c(N)c(Cl)cc2C(=O)OCC3CCN(CC3)CCCC,5.65,Dev-set
CHEMBL1568185,O=Cc1ccc(cc1)C[C@H](C)NC[C@@H](O)c2cc(c(O)cc2)NCO,5.1,Dev-set
CHEMBL2312919,O=P(Nc1cccc(c1)C#N)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL2313226,O=P(N(Cc1ccccn1)c2cccnc2)(c3ccccc3)c4ccccc4,4.48,Dev-set
CHEMBL472138,O=C1OCCN1C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2,5.57,Dev-set
CHEMBL2313228,O=P(N(CCCC#N)c1cccnc1)(c2ccccc2)c3ccccc3,4.48,Dev-set
CHEMBL495074,Oc1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24,6.19,Dev-set
CHEMBL1256836,Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)\C(=N\NC(=O)c6ccccc6)\CC[C@@]35O,5.5,Dev-set
CHEMBL400917,Oc1ccc(cc1)C(=O)NCc2cccc(c2)C(=O)NCc3ccccc3,4.52,Dev-set
CHEMBL237533,Oc1ccc(cc1F)[C@@]2(O)CC[C@@H](CC2)NC(=O)CCc3ccccc3,4.5,Dev-set
CHEMBL2315932,Oc1ccc(nc1)[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,4.89,Dev-set
CHEMBL1256754,Oc1cccc(c12)CC(CC2)N(CCC)CCc3ccccc3,6.45,Dev-set
CHEMBL1489064,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,4.35,Dev-set
CHEMBL1829624,Oc1ccc(nc1)[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,5,Dev-set
CHEMBL569846,Oc1cccc(c1)N2CCN(CCN3CCC(CC3)C(F)(F)F)C2=O,4.8,Dev-set
CHEMBL552144,OC12CC3CC(C1)CC(C3)(C2)NC(=O)NC4CCN(Cc5ccn(c5)c6ccc(cc6)C(F)(F)F)CC4,4.5,Dev-set
CHEMBL3356249,OC1(CNCC(=O)N2CCc3ccccc3C2C4CCCCC4)CCCCCC1,4.3,Dev-set
CHEMBL558442,Oc1cc(Cl)ccc1CNC(=O)C2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.81,Dev-set
CHEMBL3356248,OC1(CNCC(=O)N2CCc3ccccc3C2C4CCCCC4)CCCC1,4.1,Dev-set
CHEMBL3218118,OC1(COc2ccc(C#N)c(F)c2)CN(C1)S(=O)(=O)c3ccc(Cl)cc3Cl,5.01,Dev-set
CHEMBL63857,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,4.8,Dev-set
CHEMBL72365,Oc1c(Br)cc(\C=C\2/C(=O)Nc3ccc(I)cc23)cc1Br,5,Dev-set
CHEMBL1580759,Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c45)c1Br,5.4,Dev-set
CHEMBL467660,OC1=Cc2c(Cl)c(F)ccc2NC1=O,5,Dev-set
CHEMBL495187,OC1=Cc2c(Cl)cccc2NC1=O,5,Dev-set
CHEMBL1824030,Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,4,Dev-set
CHEMBL3221523,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(Cl)cccc4Cl)C(=O)Nc5ccc(F)cn5)C1,4.72,Dev-set
CHEMBL3221529,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(F)cccc4Cl)C(=O)Nc5ccc(F)cn5)C1,4.6,Dev-set
CHEMBL1341844,Oc1ccc(Cl)c(Cl)c1Cl,4.6,Dev-set
CHEMBL1084971,Oc1ccccc1C[C@@H](N2CCNCC2)c3ccccc3,5,Dev-set
CHEMBL3221526,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(Cl)cccc4C#N)C(=O)Nc5ccc(F)cn5)C1,4.3,Dev-set
CHEMBL3221520,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ccccc4Cl)C(=O)Nc5ccc(F)cn5)C1,4.44,Dev-set
CHEMBL3221528,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(F)cccc4Cl)C(=O)Nc5ccccn5)C1,4.1,Dev-set
CHEMBL3221522,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(Cl)cccc4Cl)C(=O)Nc5ccc(cn5)C#N)C1,5.2,Dev-set
CHEMBL3221519,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ccccc4Cl)C(=O)Nc5ccc(cn5)C#N)C1,5,Dev-set
CHEMBL237534,Oc1ccc(cc1F)[C@@H]2CC[C@H](CC2)NC(=O)CCc3ccccc3,8,Dev-set
CHEMBL1572553,Oc1ccc(cc1)C(=O)CCSc2ccc(Br)cc2,5.9,Dev-set
CHEMBL236894,Oc1ccc(cc1)[C@@H]2CC[C@H](CC2)NC(=O)CCc3cccnc3,4.52,Dev-set
CHEMBL236895,Oc1ccc(cc1)[C@@H]2CC[C@H](CC2)NC(=O)CCc3ccccn3,4.52,Dev-set
CHEMBL236893,Oc1ccc(cc1)[C@@H]2CC[C@H](CC2)NC(=O)CCc3ccccc3,4.52,Dev-set
CHEMBL1328919,Oc1ccc(Cl)cc1Cc2ccccc2,4.35,Dev-set
CHEMBL473535,Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O,4.5,Dev-set
CHEMBL45068,Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,4.9,Dev-set
CHEMBL33845,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,4.55,Dev-set
CHEMBL550308,Oc1ccc(CNC(=O)C2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)c(Cl)c1,5.81,Dev-set
CHEMBL16656,Oc1cccc(Cl)c1Cl,5.3,Dev-set
CHEMBL1464647,Oc1c(N=NC(=Nc2ccccc2F)S)c3ccccc3n1Cc4ccccc4,6.1,Dev-set
CHEMBL146144,OC1c2ccccc2CCC13CCN(CCc4ccccc4)CC3,5.9,Dev-set
CHEMBL562788,Oc1cc(Cl)cc(Cl)c1CNC(=O)C2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.38,Dev-set
CHEMBL307145,Oc1cccc(O)c1O,5.55,Dev-set
CHEMBL1256876,Oc1c(O)ccc(c12)[C@H](CN)O[C@@H](C2)C34CC5CC(C3)CC(C4)C5,4.65,Dev-set
CHEMBL497,Oc1c(I)cc(Cl)c2cccnc12,4.95,Dev-set
CHEMBL1339216,Oc1ccccc1C(=O)Oc2ccccc2,4.3,Dev-set
CHEMBL1425875,Oc1c(N=NC(=Nc2ccccc2F)S)c3ccccc3n1Cc4ccccc4F,6.4,Dev-set
CHEMBL2315935,Oc1ccccc1[C@@H]2CC[C@@H](CC2)N3CC(C3)NC(=O)CNc4ncnc5ccc(cc45)C(F)(F)F,5.18,Dev-set
CHEMBL3605126,OCC1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)CC1,5.57,Dev-set
CHEMBL239601,OCC1(CCCC1)N2CCN(CC2)C3CCc4ccc(OCc5noc(n5)c6ccccc6F)cc34,6.1,Dev-set
CHEMBL2321990,OCC[C@]1(CCCCNC1)c2ccc(Cl)c(Cl)c2,4.48,Dev-set
CHEMBL1650844,OCC1(CCCCCCC1)N2CCC(CC2)n3c(nc4ccccc34)N5CC6CNCC6C5,5.4,Dev-set
CHEMBL393169,OCC1(CCCC1)NCCCC2CCc3ccc(OCc4noc(n4)c5ccc(Cl)cc5)cc23,6.3,Dev-set
CHEMBL1369632,Oc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]2CCCN2CC,4.8,Dev-set
CHEMBL290106,Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O,4.1,Dev-set
CHEMBL3221518,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ccccc4Cl)C(=O)Nc5ccccn5)C1,4,Dev-set
CHEMBL1224288,Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,5.8,Dev-set
CHEMBL28626,OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3O,5.5,Dev-set
CHEMBL3605012,OC1=CNC(=CC1=O)CCOc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,6.05,Dev-set
CHEMBL240877,Oc1ccccc1\C=C\c2ccc(cn2)S(=O)(=O)c3ccccc3F,5.9,Dev-set
CHEMBL150,OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3,8.66,Dev-set
CHEMBL460124,Oc1ccccc1C(=O)OCc2ccccc2,4.4,Dev-set
CHEMBL1453439,Oc1ccccc1C(=O)CC(=O)\C=C\c2ccccc2,5.6,Dev-set
CHEMBL215631,Oc1ccc2C(=O)C=C(Oc2c1)C(=O)NC3CCN(Cc4ccc5OCOc5c4)CC3,7.2,Dev-set
CHEMBL3356247,OC1(CNCC(=O)N2CCc3ccccc3C2C4CCCCC4)CCCCC1,4.34,Dev-set
CHEMBL600686,OC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4,4,Dev-set
CHEMBL3605011,OC1=CNC(=CC1=O)COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,5.28,Dev-set
CHEMBL3605131,OC1(COc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2)COC1,4.91,Dev-set
CHEMBL3356252,OC1(CNCC(=O)N2CCc3ccccc3[C@H]2C4CCCCC4)CCCCC1,4.12,Dev-set
CHEMBL3356251,OC1(CNCC(=O)N2CCc3ccccc3[C@@H]2C4CCCCC4)CCCCC1,4.01,Dev-set
CHEMBL552143,OC1(CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)CCCCC1,4.5,Dev-set
CHEMBL557715,OC1(CNC(=O)C2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)CCCCC1,4.93,Dev-set
CHEMBL2346971,OC1(CCN(CC1)c2ccc3nnc(n3n2)C(F)(F)F)c4cccnc4,4.02,Dev-set
CHEMBL445102,OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,6.1,Dev-set
CHEMBL355496,Oc1[nH]c2cc(Br)ccc2c1c3[nH]c4ccccc4c3N=O,4.95,Dev-set
CHEMBL2346970,OC1(CCN(CC1)c2ccc3nnc(n3n2)C(F)(F)F)c4ccc(F)cc4,4.74,Dev-set
CHEMBL54,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,7.52,Dev-set
CHEMBL3221517,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ccccc4Cl)C(=O)Nc5ccc(Cl)cn5)C1,5,Dev-set
CHEMBL202417,OCC1CC2(NC1CCC2NCc3cc(OC(F)(F)F)ccc3OC4CC4)c5ccccc5,6.6,Dev-set
CHEMBL2069412,OCc1cc(ccn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,4.8,Dev-set
CHEMBL2069411,OCc1ccc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,5,Dev-set
CHEMBL2321991,OCC[C@@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,4.48,Dev-set
CHEMBL2147215,OCc1ccc(cn1)c2ccccc2CCNC(=O)c3ccc(OCCC(F)(F)F)nc3,4.6,Dev-set
CHEMBL3425930,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCOc5c4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425822,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCCOc5c4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL2069413,OCc1ccc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCCOCC(F)(F)F)nc4,4.8,Dev-set
CHEMBL3425819,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCCOc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3221515,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ncccc4Cl)C(=O)Nc5ccc(Cl)cn5)C1,4.3,Dev-set
CHEMBL391997,Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3,4.95,Dev-set
CHEMBL3400817,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3618334,OC1CN(C1)C2CCN(C2)c3ccc(cn3)N4C=Nn5cc(cc5C4=O)c6ccc(Cl)cc6,5.7,Dev-set
CHEMBL3221516,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4ncccc4Cl)C(=O)Nc5ccc(F)cn5)C1,4,Dev-set
CHEMBL498572,OC1CN2C3CC(CC2CC1C3)OC(=O)c4c[nH]c5ccccc45,4.92,Dev-set
CHEMBL1829625,Oc1cnccc1[C@@H]2CC[C@H](CC2)N3CC(C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,4.64,Dev-set
CHEMBL424865,Oc1nc2ccc(Cl)cc2c(NC3CCN(Cc4ccc5OCOc5c4)CC3)c1C#N,6.4,Dev-set
CHEMBL1233300,Oc1nccc2c(cccc12)S(=O)(=O)N3CCCNCC3,5.1,Dev-set
CHEMBL550943,OCc1cc(Cl)ccc1NC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,5.48,Dev-set
CHEMBL1910297,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2c[nH]c3cccc(F)c23)C4CC4)c5ccc(F)c(F)c5,5.9,Dev-set
CHEMBL1910295,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3)c4ccc(F)c(F)c4,6.2,Dev-set
CHEMBL3425808,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5c4)CN6C(=O)C=Cc7ncc(F)c1c67,5.14,Dev-set
CHEMBL3425798,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5SCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.59,Dev-set
CHEMBL1910299,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2c[nH]c3cccc(Br)c23)C4CC4)c5ccc(F)c(F)c5,6.3,Dev-set
CHEMBL1910317,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3cccc(OC(F)F)c3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.5,Dev-set
CHEMBL1255967,OCc1c[nH]cn1,5.75,Dev-set
CHEMBL1910298,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2c[nH]c3cccc(Cl)c23)C4CC4)c5ccc(F)c(F)c5,6,Dev-set
CHEMBL1910319,O[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3cccc(F)c3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.6,Dev-set
CHEMBL1489392,OCC1C(O)C(O)C(O)CN1,5.25,Dev-set
CHEMBL3425926,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5NCCNc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425824,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCCOc5c4Cl)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3425932,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5SCOc5cn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.5,Dev-set
CHEMBL3425818,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCS(=O)(=O)c5cn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3402184,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7nc(Cl)c(F)c1c67,4.22,Dev-set
CHEMBL3425931,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OC(F)(F)Oc5c4)CN6C(=O)C=Cc7ncc(F)c1c67,4.55,Dev-set
CHEMBL3425816,O[C@@]1(CC23CCC(CC2)(CO3)NCc4cc5OCCSc5cn4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3402178,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C(=Cc7ncc(F)c1c67)F,4.22,Dev-set
CHEMBL479383,OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,5,Dev-set
CHEMBL3605128,OCC(CO)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,4.98,Dev-set
CHEMBL519389,OCC(F)(F)c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)[C@@H]3C[C@H]3c4ccc(cc4)C(F)(F)F)C(F)(F)F,5.6,Dev-set
CHEMBL1090791,OCC(N1CCOCC1)c2ccccc2,4.2,Dev-set
CHEMBL3605127,OCC(O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1,5.64,Dev-set
CHEMBL60796,Oc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1,9,Dev-set
CHEMBL392770,OCC1(CCCC1)N2CCN(CC2)C3CCc4ccc(OCc5noc(n5)c6ccc(Cl)cc6)cc34,6.7,Dev-set
CHEMBL2321992,OCC[C@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,4.48,Dev-set
CHEMBL237751,Oc1ccc(nc1)[C@@]2(O)CC[C@@H](CC2)NC(=O)CCc3ccccc3,4.52,Dev-set
CHEMBL551886,Oc1ccccc1C2CCN(CC2)C(=O)NC3CCN(Cc4ccn(c4)c5ccc(cc5)C(F)(F)F)CC3,5.39,Dev-set
CHEMBL3618335,OC1CCN(CC1)c2ccc(cn2)N3C=Nn4cc(cc4C3=O)c5ccc(Cl)cc5,5,Dev-set
CHEMBL479752,OC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,4.52,Dev-set
CHEMBL1762809,OC1CCN(Cc2csc(n2)c3cn(CC4CCOCC4)c5c(Cl)cccc35)CC1,5.6,Dev-set
CHEMBL1235157,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,4.65,Dev-set
CHEMBL2321993,OCC[C@@]1(CCCNC1)c2oc3ccccc3c2,4.48,Dev-set
CHEMBL526450,OC1CCN(CCCOc2ccc(cc2)n3c(nc4cc(F)ccc34)c5ccccn5)CC1,7.8,Dev-set
CHEMBL3221525,OC1CN(C[C@H](Oc2ncnc3c2cnn3c4c(Cl)cccc4C#N)C(=O)Nc5ccc(cn5)C#N)C1,5.1,Dev-set
CHEMBL2326695,OCC[C@@]1(CCCCNC1)c2ccc(Cl)c(Cl)c2,4.48,Dev-set
CHEMBL1910547,OCC(O)CO[C@@]1(CCNC[C@@H]1C(=O)N(Cc2cn(Cc3cccc(F)c3)c4cccc(F)c24)C5CC5)c6ccc(F)c(F)c6,6.1,Dev-set
CHEMBL3425924,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCCNc5n4)CN6C(=O)C=Cc7ncc(F)c1c67,4.22,Dev-set
CHEMBL3618331,OC1CN(C1)c2ccc(cn2)N3C=Nn4cc(cc4C3=O)c5ccc(Cl)cc5,5.48,Dev-set
CHEMBL311663,Oc1cc(O)c2CC(OC(=O)c3cc(O)c(O)c(O)c3)C(Oc2c1)c4cc(O)c(O)c(O)c4,5.22,Dev-set
CHEMBL3400823,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)CCc7ncc(F)c1c67,4.22,Dev-set
CHEMBL237102,Oc1ccc(cc1)[C@@H]2CC[C@H](CC2)NC(=O)C3Cc4ccccc4CN3,4.52,Dev-set
CHEMBL3605132,OC1CC(O)CC(C1)Oc2ccc3ncc(F)c(CCC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6)c3n2,5.2,Dev-set
CHEMBL1270062,OC1CCN(CCCc2cc(nc(n2)C#N)c3cccc(c3)C(F)(F)F)CC1,6,Dev-set
CHEMBL3329814,OCC(O)CN1CCC(COC(=O)c2c3OCCCn3c4ccccc24)CC1,4.09,Dev-set
CHEMBL3402185,O[C@@]1(CC23CCC(CC2)(CO3)NCc4ccc5OCC(=O)Nc5n4)CN6C(=O)C=Cc7ncc(Cl)c1c67,4.27,Dev-set
CHEMBL446514,OC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1,5.52,Dev-set
CHEMBL1824028,O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)n6cnnn6)CC3)nc2N1,4,Dev-set
318372103,C(=O)(c1ccc(cc1)CN2CCOCC2)N3CCN(C(C)C)CC3,5,Test-set
131280017,O=C1N(C(F)F)C=C(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)C=C1,8,Test-set
131280018,O=C1N(OC)C=C(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)C=C1,8,Test-set
160673796,O=C1C2(N(C(=O)N1c3ccc(-c4nc(on4)COC)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,5.11,Test-set
134438306,C(=NCC)(N1N=CCC1c2ccccc2)NS(=O)(=O)c3cc(Cl)ccc3,5,Test-set
103683294,O=S(=O)(c1cc2c(n3c(n2)C[C@H](c4c(F)cc(F)c(F)c4)[C@@H](N)C3)cc1)C,4.42,Test-set
103523766,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)CN(C3=Nn4c(nnc4C)C=C3)CC2,4.69,Test-set
103681552,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)Cn3c4c(nc3C2)ccc(F)c4,4.77,Test-set
103548592,C(N(C1CCC([C@@H]([C@@H](C(=O)N2C[C@@H](F)CC2)N)C)CC1)C)(=O)c3cc(F)ccc3,4.11,Test-set
103614125,O=C1c2c(ON1)cc(Cl)cc2,5,Test-set
163313434,C(#N)c1cnc(C(=O)Nc2c(C3=CCCCC3)cc(cc2)C4CCNCC4)[nH]1,5,Test-set
103596610,C(#N)c1cc(C2=NCC(c3ccc(F)cc3)(c4ccc(F)cc4)N2)ncc1,7,Test-set
103451038,C(#N)c1ccc(OCC(O)CN(CCCS(=O)CCC)CC)cc1,8.3,Test-set
103596611,Fc1ccc(C2(c3ccc(F)cc3)NC(c4nccnc4)=NC2)cc1,5.47,Test-set
163331454,O(C(c1cc2c(cc1)cccc2)C3CNC3)CCC,6.01,Test-set
242611273,C(=O)(c1c2c(n(n1)C(C)C)cccc2)NCC3CCN(CCc4ccc(cc4)N)CC3,4.65,Test-set
131273797,C(#N)c1c(O[C@@H](c2oncc2)CCN)nc(C(F)(F)F)cc1,5,Test-set
103683156,C(F)(F)(F)c1ncc2c(n3c(n2)C[C@H](c4c(F)cc(F)c(F)c4)[C@@H](N)C3)c1,4.24,Test-set
103681430,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)Cn3c4c(nc3C2)cnc(F)c4,4.09,Test-set
174519772,C(=O)(OCC1CCN(Cc2ccc(-c3c(C(=O)O)cccc3)cc2)CC1)c4c5n(c6c4cccc6)CCCO5,4.32,Test-set
104240780,C(=O)(c1c(n(c(C(C)(C)C)c1)C)C)NCCN2CCN(c3c(Cl)c(Cl)ccc3)CC2,5.16,Test-set
242610999,C(=O)(c1c(n(c(-c2ccccc2)n1)-c3ccccc3)Cn4ncnc4)NCCCN5CCN(c6c(c(Cl)ccc6)C)CC5,5.01,Test-set
164139992,O(c1ccc(cc1)C)Cc2[n+](c(ccc2)Cc3ccc(cc3)C)C,8,Test-set
242612315,C(=O)(c1c(n(c(-c2ccccc2)n1)-c3ccccc3)C)NCCCN4CCN(c5c(c(Cl)ccc5)C)CC4,5.89,Test-set
312391758,O=C1C=Cc2c(c(c(F)cn2)CCC34OCC(NCc5nc6c(OCC(=O)N6)cc5)(CC3)CC4)N1,8.32,Test-set
103696784,O=C1C=CC(c2ncc3c(sc(n3)N4CCC(N5CCCCC5)CC4)c2)=CN1,3.72,Test-set
160685856,O=S1CCC(C2c3c(c4c(cccc4)[nH]3)C[C@H](c5ncc(-c6ccccc6)[nH]5)N2)CC1,7,Test-set
163316326,O=C1c2c(-c3c(N1C)cc(cc3)COC)nc(n2Cc4c(Cl)cccc4)N5C[C@H](N)CCC5,5.74,Test-set
164142411,C(=O)(c1c(NC(=O)c2c3c(c(cc2)CS(=O)C)cccc3)cccn1)NCC4CCOCC4,4.49,Test-set
164136828,C(=O)(c1c(NC(=O)c2c3c(c(cc2)CS(=O)C)cccc3)ccc(OC)n1)NCC4CCOCC4,4.49,Test-set
174509565,C(=O)(OCC1CCN(Cc2ccc(-c3c(C(=O)OC)cccc3)cc2)CC1)c4c5n(c6c4cccc6)CCCO5,6.88,Test-set
164148010,C(=O)(c1c(nccn1)NC(=O)c2c3c(c(cc2)CS(=O)C)cccc3)NCC4CCC4,4.77,Test-set
103770285,C(=O)(C(C(F)(F)F)O)NC1c2c(nc(c(-c3ccc(Cl)cc3)c2)-c4c(cc(Cl)cc4)C)OC(C1)(C)C,6.59,Test-set
123097241,C(=O)(N[C@H](c1cc(F)ccc1)CCN2[C@@H]3CC(n4c5c(nc4C)cccc5)C[C@H]2CC3)C6CCS(=O)CC6,5,Test-set
123085685,C(=O)(c1nc(nc(C(C)(C)C)c1)C)NCCCN2CCN(c3c(c(ccc3)C)C)CC2,5.23,Test-set
123091812,C(F)(F)(F)c1cc(F)c([C@@]23C(C2)C[C@@H](NCCCSc4nnc(-c5c(nco5)C)n4C)C3)cc1,6,Test-set
312350969,C(N(c1c(F)cc2c(N(C(=O)C(O2)(C)C)CCCOC)c1)C3CC3)(=O)[C@@H]4C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC4,4.52,Test-set
242635091,[C@@](c1c(F)cc(F)cc1)([C@H](N2Cc3c(nc(-c4cncnc4)s3)CC2)C)(O)Cn5ncnc5,4.4,Test-set
312347341,C(N(C)C)(=O)N1c2c(C3(C1)CCN(CC4CCN(C(=O)OCC)CC4)CC3)cccn2,5,Test-set
123092678,C(=O)(c1nc(nc(C(C)C)c1)C)NCCCN2CCN(c3c(Cl)c(Cl)ccc3)CC2,5.27,Test-set
123090089,C(=O)(c1nc(nc(c1)C)C)NCCCN2CCN(c3c(Cl)c(Cl)ccc3)CC2,5,Test-set
242611013,C(=O)(c1c(n(c(n1)C)-c2cc3c(OCCO3)cc2)C)NCCCN4CCN(c5c(c(ccc5)C)C)CC4,5.06,Test-set
123087999,C(=O)(c1nc(SC)nc(c1)C)NCCN2CCN(c3c(c(ccc3)C)C)CC2,5,Test-set
131273795,C(#N)c1c(O[C@@H](c2ccccc2)CCNC)cc(Cl)cc1,5,Test-set
160704599,C(N(c1cc(Cl)c(cc1)C)CCCN2CCN(Cc3ccc(F)cc3)CC2)(=O)C4CCN(C(=O)C)CC4,5.74,Test-set
163338225,C(N=C(N)N)(=O)c1cc(C(F)(F)F)c(cc1)C2CCN(C(=O)C)CC2,4.52,Test-set
160684280,C(=Nc1cc2c(c[nH]c2cc1)[C@H]3C[C@@H](NCC)CCC3)(c4sccc4)N,4.79,Test-set
160689874,O=C1C2(N(C(=O)N1c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C6=CC(=O)N=CN6)CCN(Cc7c(cccn7)C)CC2,5.09,Test-set
160700915,C(=O)(c1ccc(-c2ccc(N3C(=O)C4(N(C3=O)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC4)cc2)cc1)O,4.52,Test-set
103548597,C(N(C1CCC([C@@H]([C@@H](C(=O)N2C[C@@H](F)CC2)N)C)CC1)C)(=O)C3CC3,4.41,Test-set
160705959,O=C1C2(N(C(=O)N1c3ccc(-c4ccc(N5CCOCC5)cc4)cc3)C6=CC(=O)N=CN6)CCN(Cc7c(cccn7)C)CC2,4.89,Test-set
103650506,C(=O)(N1[C@H](C(=O)NCc2ccc(O[C@H](C(=O)O)C(C)C)cc2)CCC1)C[C@@H](Cc3c(F)ccc(F)c3)N,4.12,Test-set
103237671,Fc1ccc(-n2c3c(c(c2)C4CCN(CCN5C(=S)NCC5)CC4)cccc3)cc1,8.21,Test-set
103596693,C(#N)c1cc(C2=N[C@H](C(c3ccc(F)cc3)(c4ccc(F)cc4)N2)CO)ncc1,5.21,Test-set
103503137,C(=O)(N1C[C@@H](F)CC1)[C@H]([C@@H](c2nc(-c3c(F)cc(S(=O)(=O)C)cc3)no2)CC4CC4)N,4.23,Test-set
103548595,C(N(C)C)(=O)[C@H]([C@@H](C(=O)N1C[C@@H](F)CC1)N)C2CCC(N(C(=O)C)C)CC2,4.05,Test-set
103490021,C(N(C)C)(=O)[C@@H](c1ccc(C2=Cc3ncnn3C=C2)cc1)[C@@H](C(=O)N4CC(F)(F)CC4)N,4.8,Test-set
160684449,O=C1C2(N(C(=O)N1c3ccc(-n4nccc4)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,5.05,Test-set
160668506,O=C1C2(N(C(=O)N1c3ccc(C4C=NC(=O)NC=4)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,4.22,Test-set
160695274,O=C1C2(N(C(=O)N1c3ccc(-c4c(nc(s4)C)C)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,6.02,Test-set
160684450,O=C1C2(N(C(=O)N1c3ccc(-c4oncc4)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,4.66,Test-set
242611475,C(N([C@H](c1ncc(-c2ccccc2)[nH]1)C)Cc3cc(C(=O)O)c(OC)cc3)(=O)[C@H](Cc4c(cc(C(=O)N)cc4C)C)N,5,Test-set
242611406,C(=O)(c1c(n(c(-c2ncccc2)c1)C)C)NCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3,5.77,Test-set
163334936,O(c1ccccc1)C(c2cc3c(cc2)cccc3)C4CNC4,6.08,Test-set
242612286,C(=O)(c1c([nH]c(-c2ncccc2)c1)C)NCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3,6.05,Test-set
163334937,O(c1cc(Cl)c(Cl)cc1)C(c2cc3c(cc2)cccc3)C4CNC4,6.74,Test-set
163324459,O(c1ccccc1)C(c2cc(F)c(Cl)cc2)C3CNC3,5.81,Test-set
103696720,O=C1C=CC(c2cc3c(nc(N4CCC(N5CCCCC5)CC4)s3)nc2)=CN1,3.49,Test-set
242611848,C(=O)(c1c(n(c(-c2ncccc2)c1)CCC)C)NCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3,6,Test-set
103523757,C(F)(F)(F)c1nc2n(n1)N=C(N3C[C@@H]([C@@H](c4c(F)cc(F)c(F)c4)CC3)N)C=C2,5.09,Test-set
103688557,C(F)(F)(F)c1cc2c(n3c(n2)C[C@H](c4c(F)cc(F)c(F)c4)[C@@H](N)C3)cc1,5.12,Test-set
103679290,O=C1C2(C(c3ccccc3)CN1)CCN(C4(c5ccccc5)CCOCC4)CC2,4.85,Test-set
103523739,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)CN(c3ncncc3)CC2,4.58,Test-set
103684843,O=S(=O)(Nc1cc2c(n3c(n2)C[C@H](c4c(F)cc(F)c(F)c4)[C@@H](N)C3)cc1)C,5.6,Test-set
163321599,O(c1c2c(c3c(n1)cccc3)cn(c2)C)CC4CCN(CCN5CCOCC5)CC4,5.91,Test-set
163318136,O(c1c2c(c3c(n1)cccc3)cn(c2)C)CC4CCN(CCc5ccc(cc5)N)CC4,7.3,Test-set
103543513,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4[C@@H](CCC4)C)cc3)CC2,5.8,Test-set
134461608,C(=NCC)(N1N=CC2(C1)CCNCC2)NS(=O)(=O)c3cc(Cl)ccc3,5.1,Test-set
134442324,C(=NCC)(N1N=CC(CC)C1)NS(=O)(=O)c2cc(Cl)ccc2,5,Test-set
312350973,C(N(c1ncc(c(OCC)c1)CC)C2CC2)(=O)[C@@H]3C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
242611904,C(=O)(c1c(n(c(n1)C)-c2ccccc2)C)NCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3,5,Test-set
312350972,C(N(c1ncc(c(OC)c1)C(C)C)C2CC2)(=O)[C@@H]3C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
136932952,O=S(=O)(c1cc(OC(C)C)cc(OC)c1)c2cc3c(cc2)[C@H]4[C@@H](O3)CNCC4,5.48,Test-set
136942375,C(=O)(NCCc1c(-c2cc(c([C@H](Cc3ccc(OCCOc4c(Cl)cc(cc4Cl)C)cc3)CN)cc2)C)cccc1)C,8.22,Test-set
312350976,C(N(c1ncc(C(C)C)cc1)C2CC2)(=O)[C@@H]3[C@H](O)[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
103757807,C(F)(F)(F)C1=C(C(=O)C=CN1)c2nc3c(cc(cc3)CCN4[C@@H](CCC4)C)cc2,4.4,Test-set
312357825,N(C(C)C)(Cc1cc(Cl)c(Cl)cc1)CC2CNC2,5.26,Test-set
312357824,N(c1ccccc1)(Cc2c(Cl)c(Cl)ccc2)CC3CNC3,5.73,Test-set
103558175,C(#N)NC(=Nc1cc(ccc1)C)c2oc(-c3ccc(Cl)cc3)cc2,4.52,Test-set
103572263,C(F)(=C1CCCC1)[C@H](C(c2nc(-c3c(Cl)cc(S(=O)(=O)C)cc3)no2)C)N,4.72,Test-set
242635384,C(=O)(N1[C@@H](COc2cnccc2)CNCC1)Nc3ccc(OC)cc3,4.51,Test-set
312350974,C(N(c1ncc(c(OC)c1)C(C)C)C2CC2)(=O)[C@@H]3[C@H](O)[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
312350975,C(N(c1ncc(c(OCC)c1)CC)C2CC2)(=O)[C@@H]3[C@H](O)[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
163315008,C(=Nc1cc2c(N(C3CCNCC3)CC2)cc1)(c4sccc4)N,4.89,Test-set
134446204,C(=NCC)(N1N=CC(C1)(C)C)NS(=O)(=O)c2cc(Cl)ccc2,5,Test-set
103596692,C(#N)c1cc(C2=N[C@H](C(c3ccc(F)cc3)(c4ccc(F)cc4)N2)CCC)ncc1,6.31,Test-set
312350970,C(N(c1ncc(c(OCCCOC)c1)C(C)C)C2CC2)(=O)[C@@H]3C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,4.52,Test-set
312350971,C(N(c1nc(OCCCOC)c(C(C)C)cc1)C2CC2)(=O)[C@@H]3C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,5.48,Test-set
103596612,C(#N)c1cc(C2=N[C@H](C(c3ccc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1,5.76,Test-set
312350968,C(N(c1c(F)cc(c(OCCCOC)c1)C(C)C)C2CC2)(=O)[C@@H]3C[C@H](C(=O)N[C@@H](COCC)CC(C)C)CNC3,5.26,Test-set
103596765,C(#N)c1cc(C2=N[C@H](C(c3cnc(F)cc3)(c4cnc(F)cc4)N2)C)ncc1,5,Test-set
103596764,C(#N)c1cc(C2=N[C@H]([C@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1,5,Test-set
163334819,C(N=C(N)N)(=O)c1cc(C(F)(F)F)c(cc1)C2CCN(C(=O)COC)CC2,4.52,Test-set
163338227,C(#N)c1cc(C(=O)N2CCC(c3c(C(F)(F)F)cc(C(N=C(N)N)=O)cc3)CC2)ccc1,4.52,Test-set
103596694,Fc1ccc(C2(c3ccc(F)cc3)[C@@H](N=C(c4nccnc4)N2)C)cc1,5,Test-set
103596839,O=S(=O)(c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ccc1)C,5,Test-set
103596695,C(#N)c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1,5,Test-set
103596691,C(#N)c1cc(C2=N[C@H](C(c3ccc(F)cc3)(c4ccc(F)cc4)N2)CC)ncc1,6.31,Test-set
136942609,C(=O)(c1c(nc(c(Cl)n1)N)N)NCC[N+](CCCCNC(=O)Cc2ccc(OCc3ccccc3)cc2)(C)C,6.48,Test-set
103596903,Fc1ncc([C@@]2(c3ccc(F)cc3)[C@@H](N=C(c4nccc(Cl)c4)N2)C)cc1,5.11,Test-set
103596906,O=C1C=CC=C(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)N1,5,Test-set
160678919,C(=Nc1cc2c(c[nH]c2cc1)C3CC(NC)CCC3)(c4sccc4)N,4.48,Test-set
103596842,C(#N)c1nccc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)c1,5,Test-set
103679470,C(=Nc1cc(ccc1)C)(c2oc(-c3ccc(Cl)cc3)cc2)N,5.68,Test-set
103543473,C(=O)(c1ccc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4CCCC4)cc3)CC2,5.2,Test-set
103503071,C(=O)(N1CCCC1)[C@H]([C@@H](c2nc(-c3c(Cl)cc(Cl)cc3)no2)C)N,4.44,Test-set
103543536,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.2,Test-set
103543529,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1,5.03,Test-set
103548580,C(N(c1ccc([C@H](C(N(C)C)=O)[C@@H](C(=O)N2C[C@@H](F)CC2)N)cc1)C)(=O)c3ccc(F)cc3,4.05,Test-set
103543468,C(=O)(c1ccc(C(=O)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2)cc1)N5CCC5,4.2,Test-set
103543470,C(=O)(c1c2N=CC=Cn2nc1)N3CC(=O)N(c4ccc(OCCCN5CCCCC5)cc4)CC3,4.2,Test-set
103548591,C(N(C1CCC([C@H](C(N(C)C)=O)[C@@H](C(=O)N2C[C@@H](F)CC2)N)CC1)C)(=O)c3cc(F)ccc3,4.05,Test-set
103543465,C(=O)(c1cc(S(=O)(=O)C)ccc1)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.2,Test-set
242610830,C(=O)(c1c2c(n(n1)C(C)C)cccc2)NCC3CCN(CCN4CCOCC4)CC3,4.49,Test-set
103684857,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)Cn3c4c(nc3C2)nccc4,4.05,Test-set
163328414,C(=O)(c1c2c(n(n1)C(C)C)cccc2)NCC3CCN(CCNS(=O)(=O)C)CC3,5.58,Test-set
103596843,C(#N)c1nc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1,5,Test-set
163317544,c12c(nc(-c3cnn(c3)CCO)cn1)n(nn2)Cc4cc5c(nccc5)cc4,4.52,Test-set
103543469,C(=O)(c1ccncc1)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.2,Test-set
103543530,C(=O)(c1ccc(S(=O)(=O)C)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.2,Test-set
318372105,C(=O)(c1ccc(cc1)CN2CCOCC2)N3CCN(C4CC4)CC3,5,Test-set
103481896,C(=O)(N1C[C@@H](F)CC1)[C@H]([C@H](c2ccc(C3C=CC(=O)NC=3)cc2)C)N,5.08,Test-set
103543501,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OCCCN4CCCCCC4)cc3)CC2)cc1,4.9,Test-set
134449161,C(=O)(c1cc(OC)cc(OC)c1)NCC2(C(=O)O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2,4.92,Test-set
136934309,C(=Nc1cc2c(N(CC[C@H]3N(CCC3)C)CCC2)cc1)(c4sccc4)N,5.33,Test-set
103543503,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4CCCCCC4)cc3)CC2,4.3,Test-set
242611246,C(=O)(c1c(n(c(n1)C)-c2ccccc2)C)NCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3,5.09,Test-set
103543551,C(=O)(c1cc(S(=O)(=O)C)ccc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,4.2,Test-set
103572178,C(F)(=C1CCCC1)[C@H]([C@@H](c2nc(-c3c(Cl)cc(S(=O)(=O)C)cc3)no2)CC4CC4)N,5.15,Test-set
103543512,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OCCCN4[C@@H](CCC4)C)cc3)CC2,6.3,Test-set
103543517,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OCCCN4[C@H](CCC4)C)cc3)CC2)cc1,4.2,Test-set
103543509,C(=O)(c1ccc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4[C@@H](CCC4)C)cc3)CC2,4.7,Test-set
103543510,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OCCCN4[C@@H](CCC4)C)cc3)CC2)cc1,4.2,Test-set
103543474,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OCCCN4CCCC4)cc3)CC2)cc1,4.8,Test-set
103543502,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OCCCN4CCCCCC4)cc3)CC2,4.9,Test-set
103543516,C(=O)(c1ccc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4[C@H](CCC4)C)cc3)CC2,4.6,Test-set
103679374,C(=O)(c1ccccc1)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.2,Test-set
134453758,N(=S(=O)(c1ccc(C2=C(C(=O)OC2)c3ccccc3)cc1)C)C,4,Test-set
103543519,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OCCCN4[C@H](CCC4)C)cc3)CC2,4.9,Test-set
103543521,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4[C@H](CCC4)C)cc3)CC2,4.5,Test-set
103756867,C(F)(F)(F)c1ccc(C2=NC(=O)C3=C(N2)CCSC3)cc1,4.52,Test-set
318393897,O=C1[C@H]2N(c3ccc(OCCCCCCNCC(=O)Nc4c(Cl)cc(cc4Cl)CN=C(N1)N)cc3)CCC2,4.49,Test-set
103572219,C(F)(=C1CCCC1)[C@H]([C@@H](c2nc(-c3c(Cl)cc(S(=O)(=O)C)cc3)no2)CCO)N,4.33,Test-set
103710178,O=C1/C(/SC(=N1)Nc2ccccc2)=C/c3c(n(-c4ccccc4)c(c3)C)C,4.48,Test-set
318393895,O=C1[C@H]2N(c3ccc(OCCCCCNCC(=O)Nc4c(Cl)cc(cc4Cl)CN=C(N1)N)cc3)CCC2,4.89,Test-set
103650398,C(N(C)C)(=O)[C@@H](c1ccc(C2=CN3C(N=CN3)C=C2)cc1)[C@@H](C(=O)N4C[C@@H](F)CC4)N,4.07,Test-set
103655065,C(#N)c1ccc(cc1)Cn2c(cnc2)CN[C@@H]3C(=O)N(C(=O)C4C(=O)NC=CC=4)CC3,4.3,Test-set
318374220,Fc1cnc(-c2cnc([C@@H]3N[C@](c4c(c5c(cccc5)[nH]4)C3)(C6=NNC(=S)O6)c7cnn(c7)CC)[nH]2)cc1,4.98,Test-set
103608724,C(=O)(Nc1cc(-c2nnnn2C)ccc1)NC3(C(OC(=O)N(C3)C)CN4C[C@H](Cc5ccc(F)cc5)CCC4)C,4.8,Test-set
160668726,O=C1C2(N(C(=O)N1c3ccc(-c4ccccc4)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,6.66,Test-set
103451286,C(=O)(N1[C@H](C(=O)NCc2ccc(C(F)(F)F)cc2)CCC1)CC(Cc3c(F)cccc3)N,6.06,Test-set
103451139,C(=O)(c1ccc(cc1)CNC(=O)[C@H]2N(C(=O)CC(Cc3cc(F)c(F)cc3)N)CCC2)O,4.1,Test-set
160695590,O=C1C2(N(C(=O)N1c3ccc(N4C(=O)CC4)cc3)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,4.57,Test-set
103451330,C(=O)(N1[C@H](C(=O)NCc2ccc(O[C@@H](C(=O)O)C(C)C)cc2)CCC1)CC(Cc3c(F)ccc(F)c3)N,4.12,Test-set
160700686,C(=O)(c1cc(c(-c2ncc(N3C(=O)C4(N(C3=O)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC4)cc2)cc1)C)O,4.7,Test-set
160695301,O=C1C2(N(C(=O)N1c3ccc(-c4cc5c(scn5)cc4)cc3)C6=CC(=O)N=CN6)CCN(Cc7c(cccn7)C)CC2,5.82,Test-set
103523763,O=C1N2C(=NC(=C1)C)C=CC(=N2)N3C[C@@H]([C@@H](c4c(F)cc(F)c(F)c4)CC3)N,4.48,Test-set
103532031,N(C(CCCNc1nc(NCc2c(Cl)cc(Cl)cc2)ccn1)C)(CC)CC,6.52,Test-set
312371764,C(F)(F)(F)c1nnc(N2C[C@H](N(c3ncc(OCc4c(F)cc(cc4)CS(=O)C)cn3)CC2)C)o1,4.52,Test-set
312371768,C(F)(F)(F)c1nc(N2C[C@H](N(c3ncc(OCc4c(F)cc(cc4)CS(=O)C)cn3)CC2)C)on1,4.55,Test-set
312388801,O(c1c(cc(Cl)cc1)[C@@H]2[C@@H](CN)C2)CC=C,6.57,Test-set
312369372,O=S(c1cc(C2=Nn3c(-c4ccc(S(=O)C)cc4)cnc3C=C2)ccc1)C,4.92,Test-set
163338331,O(C(c1cc(Cl)c(Cl)cc1)C2CNC2)CCC,5.66,Test-set
103684850,Fc1c(F)cc(c(F)c1)[C@@H]2[C@@H](N)Cn3c4c(nc3C2)cncc4,4.05,Test-set
194159282,Clc1ccc(cc1)C/C=C/C[N+](CCCCCCC)(CC)CC,8.82,Test-set
103543467,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.2,Test-set
103611054,O=C1N2C(c3c(nc(c(-c4ccccc4)c3)-c5ccc(cc5)CN6CCC(c7nc(-c8ncccc8)n[nH]7)CC6)C=C2)=NN1,5.27,Test-set
318374219,O=C1OC([C@]2(c3c(c4c(cccc4)[nH]3)C[C@H](c5ncc(-c6ncc(F)cc6)[nH]5)N2)c7cnn(c7)CC)=NN1,4.65,Test-set
103543532,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.2,Test-set
103655067,C(#N)c1ccc(cc1)Cn2c(cnc2)CN[C@@H]3C(=O)N(C(=O)C4C(=S)NC=CC=4)CC3,4.96,Test-set
163327827,C(N=C(N)N)(=O)c1c(cc(c(C(F)(F)F)c1)C2CCN(C(=O)C)CC2)C,5.15,Test-set
103543525,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OC4CCN(C(C)C)CC4)cc3)CC2,4.2,Test-set
312388809,O(c1c(cc(Cl)cc1)[C@@H]2[C@@H](CN)C2)CCF,5.7,Test-set
312388805,C(F)(=C)COc1c(cc(Cl)cc1)[C@@H]2[C@@H](CN)C2,5.4,Test-set
103543526,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OC4CCN(C(C)C)CC4)cc3)CC2,4.2,Test-set
103543466,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.4,Test-set
103451122,C(=O)(N1[C@H](C(=O)NCc2ccc(O[C@@H](C(=O)O)C(C)C)cc2)CCC1)C(C3CCCCC3)N,4.05,Test-set
103679485,C(=O)(c1ccc(Cl)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.5,Test-set
103675939,C(C(C)(C)C)(=O)N1CC(=O)N(c2ccc(OCCCN3CCCCC3)cc2)CC1,4.2,Test-set
103675940,C(=O)(c1ccc(cc1)C)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.2,Test-set
103675941,C(=O)(c1ccc(F)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.5,Test-set
103679484,C(=O)(c1ccccc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2,4.2,Test-set
103543555,C(=O)(c1cc(F)cc(F)c1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,5.1,Test-set
103543556,C(=O)(c1c(F)cc(F)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,4.6,Test-set
103543542,C(=O)(c1ccc(Cl)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,5.4,Test-set
103543549,C(=O)(c1ccc(S(=O)(=O)C)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,4.2,Test-set
103675938,C(=O)(c1ccc(cc1)C)N2CC(=O)N(c3ccc(OCCCN4CCCCC4)cc3)CC2,4.5,Test-set
163324366,C(#N)c1ccc(C(=O)N2CCC(c3c(C(F)(F)F)cc(C(N=C(N)N)=O)cc3)CC2)cc1,5.4,Test-set
103596768,C(#N)c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ccc1,5.36,Test-set
163314081,C(C(C)(C)C)(=O)N1CCC(c2c(C(F)(F)F)cc(C(N=C(N)N)=O)cc2)CC1,4.57,Test-set
103596840,C(#N)c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)cnc1,5,Test-set
103301322,O=S(c1cc2c(Sc3c(N2CCC4N(CCCC4)C)cccc3)cc1)C,6.49,Test-set
103596904,C(=O)(c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1)N,5,Test-set
103596841,C(#N)c1nc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ccc1,5.16,Test-set
103596902,O(c1cc(C2=N[C@H]([C@@](c3cnc(F)cc3)(c4ccc(F)cc4)N2)C)ncc1)C,5.2,Test-set
103596905,Fc1ncc([C@@]2(c3ccc(F)cc3)[C@@H](N=C(c4nccnc4)N2)C)cc1,5,Test-set
103596969,Fc1ncc([C@@]2(c3ccc(F)cc3)[C@@H](N=C(c4nsnc4)N2)C)cc1,5,Test-set
312381113,C(=O)(c1cc(F)cc(c1)CN2C(=O)C[C@](N=C2N)(C(C)C)C)N[C@H](c3ccccc3)C,5.05,Test-set
242635352,O(c1cnccc1)C[C@@H]2N(c3nc4c(o3)cccn4)CCNC2,4.14,Test-set
103596970,Fc1ncc([C@@]2(c3ccc(F)cc3)[C@@H](N=C(c4nccs4)N2)C)cc1,5,Test-set
103693378,C(C(c1ccccc1)(C)C)(=O)Nc2cc(Cl)c(N3CCN(C(=O)c4c(OC)cccn4)CC3)cc2,4.3,Test-set
103686256,C(#N)NC(=N[C@@H]1C(=O)N(CC(=O)N2CCCC2)CCCC1)Nc3cc4c(oc(c4)C)cc3,4.1,Test-set
103596766,C(#N)c1cc(C2=N[C@H]([C@@](c3cnc(OC)cc3)(c4ccc(F)cc4)N2)C)ncc1,5.2,Test-set
103685704,O=C1N(c2c(N1C[C@@H](O)CO)cccc2)C3CCN(C[C@@H]4C5([C@H]6C[C@@H]4CC6)CC5)CC3,4.6,Test-set
103543547,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2)cc1,4.2,Test-set
103543524,C(#N)c1ccc(C(=O)N2CC(=O)N(c3ccc(OC4CCN(C(C)C)CC4)cc3)CC2)cc1,4.2,Test-set
103543546,C(=O)(c1ccc(F)cc1)N2CC(=O)N(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)CC2,4.7,Test-set
103543538,C(=O)(c1ccc(C(=O)N2CC(=O)N(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1)N6CCC6,4.2,Test-set
163314082,C(N=C(N)N)(=O)c1cc(C(F)(F)F)c(cc1)C2CCN(C(=O)c3nccn3C)CC2,4.52,Test-set
103615860,C(=O)(c1nc(-c2c(-c3c(OCC(C)C)ccc(Cl)c3)cccc2)ccc1)[O-],4.5,Test-set
103616011,C(=O)(c1nc(ccc1)Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)[O-],4.5,Test-set
163331356,C(N=C(N)N)(=O)c1cc(C(F)(F)F)c(cc1)C2CCN(C(=O)CC)CC2,4.52,Test-set
163337049,C(=O)(c1cc2c(-c3c(C(=O)N2C)n(c(n3)N4C[C@H](N)CCC4)Cc5c(Cl)ccc(F)c5)cc1)O,5,Test-set
318393893,O=C1[C@H]2N(c3ccc(OCC=CCNCC(=O)Nc4c(Cl)cc(cc4Cl)CN=C(N1)N)cc3)CCC2,4.89,Test-set
312377090,O=C1C=C(F)/C(=C2/C=C3C(=NN/C/3=C4/C=NC=C(O[C@@H]5C6(CC6)CCNC5)N/4)C=C/2)/C=C1,6.1,Test-set
318393894,O=C1[C@H]2N(c3ccc(OCC=CCCNCC(=O)Nc4c(Cl)cc(cc4Cl)CN=C(N1)N)cc3)CCC2,4.89,Test-set
318393896,O=C1[C@H]2N(c3ccc(OCC=CCCCNCC(=O)Nc4c(Cl)cc(cc4Cl)CN=C(N1)N)cc3)CCC2,4.89,Test-set
312391757,O=C1C(=C2C(N=C1)=CC=C(OC)N2)CCC34OCC(NCc5nc6c(OCC(=O)N6)cc5)(CC3)CC4,5.71,Test-set
125258860,S(c1nnc(-c2occc2)n1C(C3C4CC(C3)CC4)C)Cc5ccccc5,5.01,Test-set
126490194,S(c1nnc(-c2occc2)n1C(C3C4CC(C3)CC4)C)CCc5cc(O)ccc5,5.09,Test-set
134418966,C(=O)(Nc1cc(OC)c(OC)cc1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.59,Test-set
160683742,O=S(c1ccc(C2=C(C(=O)OC2)c3ccccc3)cc1)(=N)C,4,Test-set
103584480,c1(c(-c2ccccc2)cc3c(n1)nc(nc3)N4CCN(CC4)C)-c5ccc(cc5)CN6CCC(C7=NC(=C8C=CN(O)C=C8)N=N7)CC6,5.01,Test-set
318458239,O=C1N=C/C(=C2\N(c3c(cc(Cl)c(Cl)c3)N\2)Cc4cc(Cl)c(Cl)cc4)/C=C1,5.3,Test-set
160695088,C(=Nc1cc2c(c[nH]c2cc1)C3CCC(NC)CC3)(c4sccc4)N,4.41,Test-set
163314046,O=C1N(c2c(cccc2)C)N/C(=C3/C(c4ccc(F)cc4)=NN5C/3=NC[C@@H](CO)C5)/C=C1,4,Test-set
125300003,C(=O)(c1cc2c(OCO2)cc1)CSc3nnc(-c4occc4)n3C(C5C6CC(C5)CC6)C,5.46,Test-set
136924368,C(=Nc1cc2c(cc1)CCN2C3CCC(NC)CC3)(c4sccc4)N,4.89,Test-set
160689648,C(=Nc1cc2c(c[nH]c2cc1)C3CCC(NCC)CC3)(c4sccc4)N,4.64,Test-set
103584478,O=C1N=C/C(=C2\N=C(C3CCN(Cc4ccc(-c5c(-c6ccccc6)cc7c(n5)nc(nc7)N8CCN(CCO)CC8)cc4)CC3)NN\2)/C=C1,5.17,Test-set
160690145,O=C1C2(N(C(=O)N1c3ccc(cc3)C4CCCCC4)C5=CC(=O)N=CN5)CCN(Cc6c(cccn6)C)CC2,6,Test-set
125267732,C(=O)(c1ccc(OC)cc1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.7,Test-set
125267731,C(=O)(c1ccccc1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.62,Test-set
124971989,C(F)(F)(F)C1C2C(=N/C(=C3/NOC4(C/3)CCCCC4)/N=2)C=C(c5c(C(F)(F)F)cccc5)C=1,4.8,Test-set
160689084,C(F)(F)(F)c1c(nc(nc1)Nc2ccc(S(=NC)(=O)C)cc2)N[C@H]3[C@H](N(C)C)CCC3,4.69,Test-set
125267734,C(=O)(c1cc(OC)ccc1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.77,Test-set
124756565,C(=O)(c1cc(OC)c(OC)cc1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.87,Test-set
104244734,C(=O)(c1cc(S(=O)C2C[C@H]3N([C@@H](C2)CC3)Cc4ccccc4)ccc1)N,4.7,Test-set
194180482,C(=O)(c1cc(S(=O)(=O)N2CCOCC2)ccc1)NN/C(=C3/C(=O)C=CC(Cl)=C/3)/C,5,Test-set
134418971,C(=O)(c1cc(OC)c(OC)cc1)CCSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C,4.8,Test-set
103528191,S(C1=NN/C(=C2\N=C3C(=C\2)C=CC=C3)/N1C)CCCN4CCc5c(ccc(-c6ncc(o6)C)c5)CC4,7.3,Test-set
126490195,O(c1c(OC)ccc(c1)CSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C)C,4.74,Test-set
103584401,O=C1c2c(nc(c(-c3ccccc3)c2)-c4ccc(cc4)CN5CCC(C6=N/C(=C7\C=NC(=O)C=C\7)/NN6)CC5)C=CN1,5,Test-set
125267730,O(c1c(OC)ccc(c1)CCSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C)C,4.78,Test-set
134418978,S=C1N(C(c2cscc2)=NN1)[C@@H]([C@H]3[C@@H]4CC(C3)CC4)C,6.08,Test-set
103502751,C(=O)(Nc1ccccc1)NNC2=C3C(=C(N=C3CCC2)C)CC,4.68,Test-set
134418972,O(c1cc(-c2nnc(SSc3nnc(-c4cc(OC)ccc4)n3C(C5C6CC(C5)CC6)C)n2C(C7C8CC(C7)CC8)C)ccc1)C,6.4,Test-set
134418968,S(c1nnc(-c2occc2)n1C(C3C4CC(C3)CC4)C)CCc5ncccc5,4.9,Test-set
126490196,O(c1cc(ccc1)CCSc2nnc(-c3occc3)n2C(C4C5CC(C4)CC5)C)C,5.34,Test-set
103584481,c1(c(-c2ccccc2)cc3c(n1)nc(nc3)N4CCN(CCO)CC4)-c5ccc(cc5)CN6CCC(C7=NC(=C8C=CN(O)C=C8)N=N7)CC6,5,Test-set
312375825,C12(OC3(OO1)CCC(CN)CC3)C4CC5CC2CC(C4)C5,5.74,Test-set
318374214,O=C1N=C([C@]2(c3c(c4c(cccc4)[nH]3)C[C@H](c5ncc(-c6ncc(F)cc6)[nH]5)N2)c7cnn(c7)C)NO1,5.92,Test-set
103164546,O=C1C(c2ccccc2)(c3ccccc3)NC(=O)N1,3.62,Test-set
103584479,N(CCN1CCN(c2nc3c(cc(c(-c4ccc(cc4)CN5CCC(C6=N/C(=C7\C=NC(=O)C=C\7)/NN6)CC5)n3)-c8ccccc8)cn2)CC1)(C)C,6.1,Test-set
103195217,C12C(=Nc3c(cccc3)NC=1N4CCN(CC4)C)SC(=C2)C,6.74,Test-set
160690000,C(=O)(C1=C(N=C2N([C@@H]1c3n(c4c(c3)cccc4)C)NC(C(F)(F)F)=C2)COC)N5[C@H](c6onc(c6)C)CCC5,5,Test-set
103318652,C12C(=Nc3c(cccc3)NC=1N4CCN(CC4)C)SC(=C2)CO,4.94,Test-set
103696798,N([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@](O)(C[C@H](C(=O)[C@@H]([C@@H]3[C@](OC(=O)N3C4CN(CC5C(=O)C=NC6C=5NC=CC=6)C4)([C@H](OC(=O)[C@@H](C(=O)[C@@H]2C)C)CC)C)C)C)C)O[C@@H](C1)C)(C)C,4.17,Test-set
103318617,C12C(=Nc3c(cccc3)NC=1N4CCNCC4)SC(=C2)C,4.85,Test-set
103165765,Clc1cc2c(N=C3C(=C(N4CCN(CC4)C)N2)C=CC=C3)cc1,6.49,Test-set
103221584,Clc1cc2c(N=C3C(=C(N4CCNCC4)N2)C=CC=C3)cc1,5.35,Test-set
103502759,C(=O)(ONC1=C2C(=C(N=C2CCC1)C)CC)Nc3ccccc3,4.52,Test-set
103059763,C(=O)(c1cc(ccc1)C)Nc2cc(NC(=O)c3ccccc3)ccc2,5.09,Test-set
103654782,Clc1cc2c(N=C3C(=C(N4CC[N+]([O-])(CC4)C)N2)C=CC=C3)cc1,3.88,Test-set
103584482,N(CCN1CCN(c2nc3c(cc(c(-c4ccc(cc4)CN5CCC(C6=NC(=C7C=CN(O)C=C7)N=N6)CC5)n3)-c8ccccc8)cn2)CC1)(C)C,5.1,Test-set
103611411,N(Cc1c(O)ccc(Nc2c3c(ncc2)cc(Cl)cc3)c1)(CC)CC,5.62,Test-set
136939783,C(=O)(c1cc(C(F)(F)F)ccc1)NCC(=O)N[C@H]2CN(C3CCC(c4cnc(OC)cc4)(O)CC3)CC2,7.52,Test-set
MDL_74156,C(=O)(OC1CC2[NH+]3C(C1)CC(C(O)C3)C2)c4c5c(cccc5)[nH]c4,4.92,Test-set
Wombat 15,C(C(C(F)(F)F)(O)C1SC(C(c2cc(OC(C)(C)C)c(OC(F)F)cc2)c3cc[n+]([O-])cc3)=CN1)(F)(F)F,4.21,Test-set
Wombat 17,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(SCC)nccc4)CC3,4.85,Test-set
Wombat 24,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(nccc4)N)CC3,4.3,Test-set
Wombat 18,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(SC)nccc4)CC3,5.11,Test-set
Wombat 13,C(C(C(F)(F)F)(O)C1SC([C@@H](c2cc(OC(C)C)c(OC(F)F)cc2)c3c[n+]([O-])ccc3)=CN1)(F)(F)F,4.42,Test-set
trimebutine,C(=O)(OCC(c1ccccc1)([NH+](C)C)CC)c2cc(OC)c(OC)c(OC)c2,4.05,Test-set
TRIFLUOPERAZINE,C(F)(F)(F)c1cc2c(Sc3c(N2CCC[NH+]4CC[NH+](CC4)C)cccc3)cc1,6.63,Test-set
AMLODIPINE,C(=O)(OCC)C1=C(NC(=C(C(=O)OC)C1c2c(Cl)cccc2)C)COCC[NH3+],5.7,Test-set
Wombat 16,C(C(C(F)(F)F)(O)C1SC(C(c2cc(OC(C)C)c(OC(F)F)cc2)c3c[n+]([O-])ccc3)=CN1)(F)(F)F,4.41,Test-set
Wombat 21,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(Cc4ccccc4)CC3,5.14,Test-set
Wombat 10,C(F)(F)(F)c1cc(-c2cnc(C3CCC(CN([S+2](c4ccccc4)([O-])[O-])C)CC3)[nH]2)ccc1,6.3,Test-set
HALOFANTRINE,C(F)(F)(F)c1cc2c3c(c(Cl)cc(Cl)c3)cc(c2cc1)[C@H](O)CC[NH+](CCCC)CCCC,7.51,Test-set
Wombat 45,C(O)(C1C=CC([C@H](c2cc(OC(F)F)c(OC(F)F)cc2)c3cc[n+]([O-])cc3)=CN1)(C)C,4.6,Test-set
CLEMASTINE,C(OCCC1[NH+](CCC1)C)(c2ccc(Cl)cc2)(c3ccccc3)C,7.92,Test-set
Wombat 22,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(OC)nccc4)CC3,4.68,Test-set
Wombat 43,C(O)(C1C=CC(C(c2cc(OC3CCC3)c(OC(F)F)cc2)c4cc[n+](O)cc4)=CN1)(C)C,4.65,Test-set
Wombat 12,C(Oc1c(OC(F)F)ccc([C@H](C2SC(C(O)(C)C)NC=2)c3cc[n+]([O-])cc3)c1)(C)(C)C,4.23,Test-set
Wombat 51,C(Oc1c(OC(F)F)ccc([C@H](C2C=CC(C(O)(C)C)NC=2)c3cc[n+]([O-])cc3)c1)(C)(C)C,4.6,Test-set
DOLASETRON,C(=O)(OC1C[C@H]2[NH+]3[C@@H](C1)CC(C(=O)C3)C2)C4=C5C(=NC4)C=CC=C5,5.23,Test-set
H345_32,C(#N)c1ccc(OCC(O)C[NH+]2CC3OC(C2)CCN(C(=O)OC(C)(C)C)C3)cc1,7.05,Test-set
Wombat 27,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4ccccc4)CC3)Cc5cnccc5,6.06,Test-set
almokalant,C(#N)c1ccc(OCC(O)C[NH+](CCC[S+]([O-])CCC)CC)cc1,6.36,Test-set
MK-499,C(#N)c1cc2c(cc1)CC([NH+]3CCC4(Oc5c(cc(N[S+2]([O-])([O-])C)cc5)C(O)C4)CC3)CC2,7.68,Test-set
cyamemazin,C(#N)c1cc2c(Sc3c(N2CC(C[NH+](C)C)C)cccc3)cc1,6.06,Test-set
Wombat 60,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4cc(Cl)ccc4)CC3)CCCNC(=O)OC(C)(C)C,6.96,Test-set
Wombat 19,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(c4c5c(nccc5)ccc4)CC3,5.09,Test-set
OXYBUTYNIN,C(#CC[NH+](CC)CC)COC(C(c1ccccc1)(O)C2CCCCC2)=O,4.6,Test-set
CITALOPRAM,C(#N)c1cc2c(C(c3ccc(F)cc3)(OC2)CCC[NH+](C)C)cc1,5.4,Test-set
Wombat 59,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4cc(Cl)ccc4)CC3)CCCc5ccccc5,7.62,Test-set
Wombat 62,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4cc(Cl)ccc4)CC3,5.24,Test-set
Wombat 56,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(Cc4cc(Cl)ccc4)CC3,6.36,Test-set
Wombat 20,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(c4ccncc4)CC3,5.49,Test-set
Wombat 57,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4cc(Cl)ccc4)CC3)CC[NH+]5CCOCC5,6.72,Test-set
Wombat 61,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4cc(Cl)ccc4)CC3)CCC[NH3+],6.32,Test-set
Wombat 46,C(c1ccccc1)(O)(C2C=CC(C(c3cc(OC(F)F)c(OC(F)F)cc3)c4cc[n+](O)cc4)=CN2)C,5.93,Test-set
TERFENADINE,C(c1ccccc1)(c2ccccc2)(O)C3CC[NH+](CCC[C@@H](c4ccc(C(C)(C)C)cc4)O)CC3,8.08,Test-set
VINPOCETINE,C(=O)(OCC)C1n2c3c(c4c2[C@@H]5[C@@](C=1)(CC)CCC[NH+]5CC4)cccc3,7.49,Test-set
Wombat 23,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(nccc4)[O-])CC3,4.3,Test-set
PERHEXILENE,C(C1CCCCC1)(C2CCCCC2)C[C@@H]3CCCC[NH2+]3,5.11,Test-set
Wombat 28,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4ccccc4)CC3)CCCC,6.72,Test-set
Wombat 58,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH+](C3C(=O)N(Cc4cc(Cl)ccc4)CC3)CC[NH+]5CC[NH2+]CC5,5.96,Test-set
Wombat 66,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4cc(Br)cnc4)CC3,5.22,Test-set
Wombat 26,C(#N)c1ccc(cc1)Cn2c(cnc2)CC[NH2+]C3C(=O)N(c4ccccc4)CC3,6.82,Test-set
Wombat 25,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(nccc4)C)CC3,5,Test-set
Wombat 11,C(#N)c1ccc(cc1)Cn2c(cnc2)C[NH2+]C3C(=O)N(C(=O)c4c(nccc4)[S-])CC3,4.96,Test-set
sertindole11,C(c1ccccc1)(c2ccccc2)(O)C3CC[NH+](CCCC(c4ccc(C(O)(C)C)cc4)O)CC3,3.34,Test-set
Wombat 08,C(F)(F)(F)c1cc(-c2cnc(C3CCC(CN[S+2](c4ccccc4)([O-])[O-])CC3)[nH]2)ccc1,6.3,Test-set
Wombat 42,FC1C(c2c(-c3ccccc3)[nH]c4c2cccc4)C[NH2+]CC1,5.96,Test-set
Wombat 55,FC1C(c2c3c(c(Cl)ccc3)[nH]c2-c4ccccc4)C[NH2+]CC1,5.68,Test-set
Wombat 64,FC1C(c2c3c(ccc(Cl)c3)[nH]c2-c4ccccc4)C[NH2+]CC1,5.15,Test-set
Wombat 40,Fc1cc2c(c(c(-c3ccc(F)cc3)[nH]2)C4[C@@H](F)CC[NH2+]C4)cc1,5.8,Test-set
Wombat 41,Fc1cc2c(c(c(-c3ccc(F)cc3)[nH]2)C4CCC[NH2+]C4)cc1,5.89,Test-set
Wombat 31,Fc1c2c(c(c(-c3ccccc3)[nH]2)C4C(F)CC[NH2+]C4)ccc1,5.52,Test-set
sertindole10,Fc1ccc(-n2c3c(c(c2)C4CC[NH+](CCN5C(=S)NCC5)CC4)cc(Cl)cc3)cc1,5.21,Test-set
NORASTEMIZOLE,Fc1ccc(cc1)Cn2c3c(nc2NC4CC[NH2+]CC4)cccc3,7.55,Test-set
ZIPRASIDONE,O=C1Nc2c(cc(c(Cl)c2)CC[NH+]3CCN(c4c5c(sn4)cccc5)CC3)C1,6.92,Test-set
CLARITHROMYCIN,O=C1O[C@H]([C@@](O)([C@H](O)[C@@H](C(=O)[C@@H](C[C@](OC)([C@H](O[C@@H]2O[C@@H](C[C@@H]([C@H]2O)[NH+](C)C)C)[C@H]([C@@H](O[C@@H]3O[C@H]([C@@H]([C@](OC)(C3)C)O)C)[C@H]1C)C)C)C)C)C)CC,4.23,Test-set
sertindole14,Fc1ccc(-n2c3c(c(c2)C4CC[NH2+]CC4)cc(Cl)cc3)cc1,3.69,Test-set
sertindole15,Fc1ccc(-n2c3c(c(c2)C[NH+](C)C)cc(Cl)cc3)cc1,4.96,Test-set
desmethylastemizole,Fc1ccc(cc1)Cn2c(nc3c2cccc3)NC4CC[NH+](CCc5ccc(O)cc5)CC4,7.52,Test-set
Wombat 37,Fc1cc2c(c(c(C3CCCCCC3)[nH]2)C4C(F)CC[NH2+]C4)cc1,5.27,Test-set
BEPRIDIL,N(c1ccccc1)(Cc2ccccc2)C[C@@H]([NH+]3CCCC3)COCC(C)C,6.26,Test-set
aprinidine,N(c1ccccc1)(C2Cc3c(cccc3)C2)CCC[NH+](CC)CC,6.64,Test-set
AZIMILIDE,N(N1C(=O)N(C(=O)C1)CCCC[NH+]2CC[NH+](CC2)C)=Cc3oc(-c4ccc(Cl)cc4)cc3,5.85,Test-set
tedisamil,C12(C3C[NH+](CC4CC4)CC1C[NH+](CC5CC5)C3)CCCC2,5.6,Test-set
WAY123398,N(c1nc2c(n1C)cccc2)(CCN([S+2](c3ccc(N[S+2]([O-])([O-])C)cc3)([O-])[O-])C)C,6.69,Test-set
PYRILAMINE,N(c1ncccc1)(Cc2ccc(OC)cc2)CC[NH+](C)C,5.61,Test-set
ROXITHROMYCIN,N(OCOCCOC)=C1[C@@H]([C@H]([C@](O)([C@H](OC(=O)[C@@H]([C@@H](O[C@@H]2O[C@H]([C@@H]([C@](OC)(C2)C)O)C)[C@@H]([C@@H](O[C@@H]3O[C@@H](C[C@@H]([C@H]3O)[NH+](C)C)C)[C@](O)(C[C@H]1C)C)C)C)CC)C)O)C,4.44,Test-set
Wombat 34,Fc1cc2c(c(c(-c3cc4c(cc3)cccc4)[nH]2)C5C(F)CC[NH2+]C5)cc1,6.3,Test-set
Wombat 38,Fc1cc2c(c(c(C3=CNC=CC3)[nH]2)C4C(F)CC[NH2+]C4)cc1,5.6,Test-set
Wombat 32,Fc1cc2c(c(c(-c3ccccc3)[nH]2)C4C(F)CC[NH2+]C4)cc1,5.4,Test-set
Wombat 01,Fc1cc2c(c(c(-c3cscc3)[nH]2)C4C(F)CC[NH2+]C4)cc1,5.82,Test-set
Wombat 39,Fc1cc2c(c(-c3ccccc3)[nH]c2cc1)C4C(F)CC[NH2+]C4,5.15,Test-set
Wombat 33,Fc1cc2c(c(c(-c3c4c(ccc3)cccc4)[nH]2)C5C(F)CC[NH2+]C5)cc1,6.96,Test-set
ERYTHROMYCYLAMINE,O=C1OC([C@@](O)([C@H](O)[C@H]([C@H]([C@@H](C[C@](O)([C@H](O[C@@H]2O[C@@H](C[C@@H]([C@H]2O)[NH+](C)C)C)[C@H]([C@H](O[C@@H]3O[C@H]([C@@H]([C@](OC)(C3)C)O)C)[C@H]1C)C)C)C)[NH3+])C)C)CC,3.56,Test-set
Wombat 44,C(O)(C1C=CC([C@@H](c2cc(OC(F)F)c(OC(F)F)cc2)c3cc[n+]([O-])cc3)=CN1)(C)C,4.64,Test-set
Wombat 47,C(O)(C1C=CC([C@@H](c2cc(OC(C)C)c(OC(F)F)cc2)c3cc[n+]([O-])cc3)=CN1)(C)C,4.38,Test-set
Wombat 50,C(O)(C1C=CC([C@H](c2cc(OC(C)C)c(OC(F)F)cc2)c3c[n+]([O-])ccc3)=CN1)(C)C,4.35,Test-set
PERGOLIDE,S(C[C@@H]1C[C@@H]2c3c4c(N=CC4C[C@H]2[NH+](CCC)C1)ccc3)C,6.92,Test-set
RITONAVIR,C(N(Cc1nc(sc1)C(C)C)C)(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@@H](NC(=O)OCc3scnc3)Cc4ccccc4)O)C(C)C,5.09,Test-set
AWD_23-111,C(N(CC(N(C1CCCCC1)C2CCCCC2)=O)CCC[NH+](CC)CC)(=O)c3ccc([N+](=O)[O-])cc3,6.49,Test-set
Wombat 49,C(O)(C1C=CC([C@H](C2C=NC(=O)CC=2)c3cc(OC(C)C)c(OC(F)F)cc3)=CN1)(C)C,4.25,Test-set
N_demethylHALOFANTRINE,C(F)(F)(F)c1cc2c3c(c(Cl)cc(Cl)c3)cc(c2cc1)[C@H](O)CC[NH3+],6.15,Test-set
FENTANYL,C(N(c1ccccc1)C2CC[NH+](CCc3ccccc3)CC2)(=O)CC,5.74,Test-set
BRL-37872,C(N(c1cc(OC)c(OC)cc1)CCC[NH+](CCc2cc(OC)c(OC)cc2)C)(=O)c3ccc([N+](=O)[O-])cc3,7.7,Test-set
Wombat 48,C(O)(C1C=CC([C@@H](c2cc(OC(C)C)c(OC(F)F)cc2)c3c[n+]([O-])ccc3)=CN1)(C)C,4.37,Test-set
MEFLOQUINE,C(F)(F)(F)c1c2c(c([C@H](O)[C@H]3CCCC[NH2+]3)cc(C(F)(F)F)n2)ccc1,5.59,Test-set
FLUOXETINE,C(F)(F)(F)c1ccc(OC(c2ccccc2)CC[NH2+]C)cc1,6.34,Test-set
THIORIDAZINE,S(c1cc2c(Sc3c(N2CC[C@@H]4[N@H+](CCCC4)C)cccc3)cc1)C,7.02,Test-set
sertindole4,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccc(cc5)CCO)c3)ccc(Cl)c4)CC2)CCN1,3.24,Test-set
PIMOZIDE,O=C1N=C2C(=[N+]1C3CC[NH+](CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3)C=CC=C2,7.74,Test-set
DOMPERIDONE,O=C1N=C2C(=[N+]1C3CC[NH+](CCC[N+]4C(=O)N=C5C=4C=CC=C5)CC3)C=CC(Cl)=C2,6.79,Test-set
N-DEMETHYL-ERYTHROMYCIN,O=C1O[C@@H]([C@@](O)([C@H](O)[C@H](C(=O)[C@@H](C[C@@](O)([C@H](O[C@@H]2O[C@@H](C[C@@H]([C@H]2O)[NH2+]C)C)[C@H]([C@H](O[C@@H]3O[C@H]([C@@H]([C@](OC)(C3)C)O)C)[C@H]1C)C)C)C)C)C)CC,3.83,Test-set
sertindole2,O=C1N(CC[NH+]2CC=C(c3c4c(n(-c5ccc(F)cc5)c3)ccc(Cl)c4)CC2)CCN1,5,Test-set
sertindole6,O=C1N(CC[NH+]2CCC(c3c4c(n(c3)C5CCCCC5)ccc(Cl)c4)CC2)CCN1,3.86,Test-set
SERTINDOLE,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccc(F)cc5)c3)ccc(Cl)c4)CC2)CCN1,7.9,Test-set
sertindole1,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccccc5)c3)ccc(Cl)c4)CC2)CCN1,4.06,Test-set
N-desmethylerythromycin,O=C1OC(C(O)(C(O)C(C(=O)C(CC(O)(C(OC2OC(CC(C2O)[NH+](C)C)C)C(C(OC3OC(C(C(O)(C3)C)O)C)C1C)C)C)C)C)C)CC,3.83,Test-set
erythromycin,O=C1OC(C(O)(C(O)C(C(=O)C(CC(O)(C(OC2OC(CC(C2O)[NH+](C)C)C)C(C(OC3OC(C(C(OC)(C3)C)O)C)C1C)C)C)C)C)C)CC,4.14,Test-set
sertindole13,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccc(F)cc5)c3)cccc4)CC2)CCN1,4.63,Test-set
sertindole7,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccc(cc5)CCOC)c3)ccc(Cl)c4)CC2)CCN1,3.88,Test-set
sertindole8,O=C1N(CC[NH+]2CCC(c3c4c(n(-c5ccc(cc5)COC)c3)ccc(Cl)c4)CC2)CCN1,4.44,Test-set
sertindole5,C(=O)(c1ccc(-n2c3c(c(c2)C4CC[NH+](CCN5C(=O)NCC5)CC4)cc(Cl)cc3)cc1)[O-],1.12,Test-set
MIZOLASTINE,O=C1C=C[NH+]=C(NCC2CCN(c3nc4c(n3Cc5ccc(F)cc5)cccc4)CC2)N1,6.36,Test-set
Wombat 02,c1(c(c2c(cccc2)[nH]1)C3[NH+](CCCC3)C)-c4ccccc4,5.15,Test-set
Wombat 06,c1(c(c2c(cccc2)[nH]1)C3CCN(c4ccccc4)CC3)-c5ccccc5,7.1,Test-set
oleandomycin,O=C1C2(OC2)CC(C(OC3OC(CC(C3O)[NH+](C)C)C)C(C(OC4OC(C(O)C(OC)C4)C)C(C(=O)OC(C(C(O)C1C)C)C)C)C)C,3.51,Test-set
9-HYDROXYRISPERIDONE,O=C1[N+]2=C(N=C(C1CC[NH+]3CCC(c4c5c(on4)cc(F)cc5)CC3)C)C(O)CCC2,6.82,Test-set
OPC18790,O=C1C=Cc2c(ccc(OCC(O)C[NH2+]Cc3cc(OC)c(OC)cc3)c2)N1,6.02,Test-set
FLUSPIRILENE,O=C1C2(N(c3ccccc3)CN1)CC[NH+](CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC2,8.52,Test-set
Wombat 30,c1(c(c2c(cccc2)[nH]1)C3CC[NH2+]CC3)-c4ccccc4,5.24,Test-set
Wombat 04,c1(c(c2c(cccc2)[nH]1)C3C[NH+](CCc4ccccc4)CCC3)-c5ccccc5,6.28,Test-set
DESIPRAMINE,c12c(cccc1)CCc3c(N2CCC[NH2+]C)cccc3,5.86,Test-set
Wombat 03,c1(c(c2c(cccc2)[nH]1)C3C[NH+](Cc4ccccc4)CCC3)-c5ccccc5,6.54,Test-set
Wombat 29,c1(c(c2c(cccc2)[nH]1)C3CCC[NH2+]C3)-c4ccccc4,5.31,Test-set
PRENYLAMINE,c1(C(c2ccccc2)CC[NH2+]C(Cc3ccccc3)C)ccccc1,6.3,Test-set
Wombat 05,c1(c(c2c(cccc2)[nH]1)C3C[NH+](CCC3)C)-c4ccccc4,5.02,Test-set
RISPERIDONE,O=C1[N+]2=C(N=C(C1CC[NH+]3CCC(c4c5c(on4)cc(F)cc5)CC3)C)CCCC2,6.79,Test-set
DOFETILIDE,O(c1ccc(N[S+2]([O-])([O-])C)cc1)CC[N@@H+](CCc2ccc(N[S+2]([O-])([O-])C)cc2)C,7.99,Test-set
QUINIDINE,O(c1cc2c(nccc2[C@H](O)[C@@H]3[NH+]4C[C@H](C=C)[C@H](C3)CC4)cc1)C,5.97,Test-set
gbr-12909,O(C(c1ccc(F)cc1)c2ccc(F)cc2)CC[NH+]3CC[NH+](CCCc4ccccc4)CC3,9,Test-set
ASTEMIZOLE,O(c1ccc(cc1)CC[NH+]2CCC(Nc3nc4c(n3Cc5ccc(F)cc5)cccc4)CC2)C,7.94,Test-set
CODEINE,O(c1c2c3c(cc1)CC4C5[C@@]3([C@@H](O2)C(O)C=C5)CC[NH+]4C)C,3.52,Test-set
TAMSULOSIN,O(c1c(OCC)cccc1)CC[NH2+]C(Cc2cc(c(OC)cc2)[S+2]([O-])([O-])N)C,3.98,Test-set
PROPRANOLOL,O(c1c2c(ccc1)cccc2)CC(O)C[NH2+]C(C)C,5,Test-set
isobutylmethylxanthine,O=C1c2c(N(C(=O)N1C)CC(C)C)[nH]cn2,5,Test-set
SILDENAFIL,O=C1C2C(C(=N[N+]=2C)CCC)=NC(c3c(OCC)ccc([S+2](N4CC[NH+](CC4)C)([O-])[O-])c3)=N1,4,Test-set
EGIS7229,O=C1C(=C(Cl)C=NN1)NCCC[NH+](CCc2cc(OC)c(OC)cc2)C,5.18,Test-set
protopine,O=C1c2c(cc3c(OCO3)c2)CC[NH+](Cc4c5c(OCO5)ccc4C1)C,3.78,Test-set
CARVEDILOL,O(c1c(OC)cccc1)CC[NH2+]CC(O)COC2=CC=CC3=Nc4c(cccc4)C23,4.98,Test-set
DIPHENHYDRAMINE,O(C(c1ccccc1)c2ccccc2)CC[NH+](C)C,4.57,Test-set
vardenafil,O=C1c2c(nc(n2NC(c3c(OCC)ccc([S+2](N4CC[NH+](CC)CC4)([O-])[O-])c3)=N1)CCC)C,4.89,Test-set
IMIPRAMINE,c12c(cccc1)CCc3c(N2CCC[NH+](C)C)cccc3,5.47,Test-set
CLOZAPINE,Clc1cc2c(cc1)Nc3c(C(=N2)N4CC[NH+](CC4)C)cccc3,6.59,Test-set
CLOZAPINE_N_OXYDE,Clc1cc2c(cc1)Nc3c(cccc3)[C@H](N2O)[NH+]4CC[NH+](CC4)C,3.88,Test-set
OFLOXACIN,C(=O)(C1C(=O)c2c3c(c(c(F)c2)N4CC[NH+](CC4)C)OCC(N3C=1)C)[O-],2.85,Test-set
NORCLOZAPINE,Clc1cc2c(cc1)Nc3c(C(=N2)N4CC[NH2+]CC4)cccc3,5.35,Test-set
LOSARTAN,Clc1c(n(c(n1)CCCC)Cc2ccc(-c3c(C4=N[N-]NN4)cccc3)cc2)CO,5.11,Test-set
PROCHLORPERAZINE,Clc1cc2c(Sc3c(N2CCC[NH+]4CC[NH+](CC4)C)cccc3)cc1,4.65,Test-set
CHLORPROMAZINE,Clc1cc2c(Sc3c(N2CCC[NH+](C)C)cccc3)cc1,5.83,Test-set
PHENYTOIN,O=C1C(c2ccccc2)(c3ccccc3)NC(=O)N1,3.62,Test-set
amsacrine,O(c1c(Nc2c3c(nc4c2cccc4)cccc3)ccc(N[S+2]([O-])([O-])C)c1)C,6.68,Test-set
benzoylecgonine,C(=O)(OC1C(C(=O)[O-])C2[NH+](C(C1)CC2)C)c3ccccc3,2.4,Test-set
lumefantrine,Clc1cc2c(-c3c(C2=Cc4ccc(Cl)cc4)cc(Cl)cc3)c(C(O)C[NH+](CCCC)CCCC)c1,5.09,Test-set
CHLORPHENIRAMINE,Clc1ccc(C(c2ncccc2)CC[NH+](C)C)cc1,4.68,Test-set
CHLOROQUINE,Clc1cc2c(c(NC(CCC[NH+](CC)CC)C)ccn2)cc1,5.6,Test-set
DESLORATIDINE,Clc1cc2c(C(c3c(cccn3)CC2)=C4CC[NH2+]CC4)cc1,5.35,Test-set
eddp,O([P+](Sc1ccccc1)(Sc2ccccc2)[O-])CC,4.3,Test-set
EPINASTINE,c12c(cccc1)Cc3c(cccc3)C4N2C(=[NH+]C4)N,3.78,Test-set
maprotiline,c12c(cccc1)C3c4c(C2(CCC[NH2+]C)CC3)cccc4,5.51,Test-set
AMITRIPTYLINE,C1(c2c(cccc2)CCc3c1cccc3)=CCC[NH+](C)C,5,Test-set
desmethyl_OLANZAPINE,c12C(=Nc3c(cccc3)Nc1sc(c2)C)N4CC[NH2+]CC4,4.85,Test-set
MORPHINE,c12c3c(O)ccc1CC4[C@H]5C2([C@@H](O3)[C@@H](O)C=C5)CC[NH+]4C,3,Test-set
MESORIDAZINE,c12c(Sc3c(N1CCC4[NH+](CCCC4)C)cccc3)ccc([S+]([O-])C)c2,6.26,Test-set
CHROMANOL,c12c(cc(cc1)C[NH3+])C(C(C(O2)(C)C)O)[NH2+]C[S+2]([O-])([O-])CC,5.18,Test-set
IBUTILIDE,c1(C(O)CCC[NH+](CCCCCCC)CC)ccc(N[S+2]([O-])([O-])C)cc1,7.55,Test-set
TOLTERODINE,c1(c(O)ccc(c1)C)[C@@H](c2ccccc2)CC[NH+](C(C)C)C(C)C,7.77,Test-set
OLANZAPINE,c12C(=Nc3c(cccc3)Nc1sc(c2)C)N4CC[NH+](CC4)C,6.74,Test-set
SOTALOL,c1(C(O)C[NH2+]C(C)C)ccc(N[S+2]([O-])([O-])C)cc1,4.13,Test-set
cibenzoline,c1(C2(c3ccccc3)C(C4NCC[NH+]=4)C2)ccccc1,4.64,Test-set
NICOTINE,c1(cnccc1)C2[NH+](CCC2)C,3.61,Test-set
2-hydroxymethylOLANZAPIN,C1(c2c(sc(c2)CO)Nc3c(N=1)cccc3)N4CC[NH+](CC4)C,4.94,Test-set
PROPAFENONE,C(=O)(c1c(OCC(O)C[NH2+]CCC)cccc1)CCc2ccccc2,6.36,Test-set
FLECAINIDE,C(=O)(c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1)NCC2CCCC[NH2+]2,5.41,Test-set
PRUCALOPRIDE,C(=O)(c1c2c(c(c(Cl)c1)N)CCO2)NC3CC[NH+](CCCOC)CC3,5.39,Test-set
bekm-1,O(C(c1c(Cl)cc(Cl)cc1)C[n+]2cn(C(c3ccc(Cl)cc3)c4ccc(Cl)cc4)cc2)Cc5c(Cl)cc(Cl)cc5,7.52,Test-set
GLIBENCLAMIDE,C(=O)(c1c(OC)ccc(Cl)c1)NCCc2ccc([S+2]([N-]C(=O)NC3CCCCC3)([O-])[O-])cc2,4.13,Test-set
AMIODARONE,C(=O)(c1c2c(oc1CCCC)cccc2)c3cc(I)c(OCC[NH+](CC)CC)c(I)c3,6,Test-set
GRANISETRON,C(=O)(c1c2c(n(n1)C)cccc2)NC3C[C@H]4[NH+]([C@@H](C3)CCC4)C,5.43,Test-set
VERAPAMIL,C([C@](c1cc(OC)c(OC)cc1)(C(C)C)CCC[N@H+](CCc2cc(OC)c(OC)cc2)C)#N,6.87,Test-set
TERODILINE,C([NH2+]C(CC(c1ccccc1)c2ccccc2)C)(C)(C)C,5.82,Test-set
MOXIFLOXACIN,C(=O)([O-])C1C(=O)c2c(c(OC)c(c(F)c2)N3C[C@@H]4[C@H](C3)[NH2+]CCC4)[N+](=C1)C5CC5,3.89,Test-set
vitamine_K,C(=CCC1C(=O)c2c(C(=O)C=1C)cccc2)(CCCC(CCCC(CCCC(C)C)C)C)C,5.24,Test-set
MOSAPRIDE,C(=O)(c1c(OCC)cc(c(Cl)c1)N)NCC2OCC[NH+](Cc3ccc(F)cc3)C2,5.11,Test-set
TAMOXIFEN,C(=C(c1ccccc1)CC)(c2ccc(OCC[NH+](C)C)cc2)c3ccccc3,5.8,Test-set
CLOMIPHENE,C(=C(c1ccc(OCC[NH+](CC)CC)cc1)c2ccccc2)(Cl)c3ccccc3,6.74,Test-set
CIPROFLOXACIN,C(=O)(C1C(=O)C2C(=[N+](C=1)C3CC3)C=C(C(F)=C2)N4CC[NH2+]CC4)[O-],3.02,Test-set
Wombat 14,C(C(C(F)(F)F)(O)C1SC(C(c2cc(OC(C)C)c(OC(F)F)cc2)c3cc[n+]([O-])cc3)=CN1)(F)(F)F,4.68,Test-set
norverapamil,C(C(c1cc(OC)c(OC)cc1)(C(C)C)CCC[NH2+]CCc2cc(OC)c(OC)cc2)#N,5.5,Test-set
D617(R=CH3),C(C(c1cc(OC)c(OC)cc1)(C(C)C)CCC[NH2+]C)#N,4.52,Test-set
D600 (methoxyverapamil),C(C(c1cc(OC)c(OC)c(OC)c1)(C(C)C)CCC[NH+](CCc2cc(OC)c(OC)cc2)C)#N,5.57,Test-set
METHADONE,C(C(c1ccccc1)(c2ccccc2)CC([NH+](C)C)C)(=O)CC,5.01,Test-set
D620(R=H),C(C(c1cc(OC)c(OC)cc1)(C(C)C)CCC[NH3+])#N,4.52,Test-set
DISOPYRAMIDE,C(C(c1ncccc1)(c2ccccc2)CC[NH+](C(C)C)C(C)C)(=O)N,4.04,Test-set
CISAPRIDE,C(=O)(c1c(OC)cc(c(Cl)c1)N)N[C@H]2[C@H](OC)C[N@H+](CCCOc3ccc(F)cc3)CC2,7.7,Test-set
CETIRIZINE,C(=O)([O-])COCC[NH+]1CC[NH+](C(c2ccc(Cl)cc2)c3ccccc3)CC1,4.52,Test-set
LEVOFLOXACIN,C(=O)(C1C(=O)c2c3c(c(c(F)c2)N4CC[NH+](CC4)C)OC[C@H](N3C=1)C)[O-],3.04,Test-set
METOCLOPRAMIDE,C(=O)(c1c(OC)cc(c(Cl)c1)N)NCC[NH+](CC)CC,5.27,Test-set
josamycin,C(=O)(OC1C(O)(CC(OC2C(OC(OC3C(OC)C(OC(=O)C)CC(=O)OC(CC=CC=CC(O)C(CC3CC=O)C)C)C(O)C2[NH+](C)C)C)OC1C)C)CC(C)C,3.99,Test-set
Wombat 36,C(=O)(c1c(c2c(cc(F)cc2)[nH]1)C3[C@@H](F)CC[NH2+]C3)Nc4ccccc4,6.03,Test-set
NELFINAVIR,C(=O)(c1c(c(O)ccc1)C)N[C@H]([C@H](O)C[NH+]2[C@H](C(=O)NC(C)(C)C)C[C@H]3[C@@H](C2)CCCC3)CSc4ccccc4,4.94,Test-set
SPARFLOXACIN,C(=O)([O-])C1C(=O)c2c(c(F)c(c(F)c2N)N3C[C@H]([NH2+][C@H](C3)C)C)[N+](=C1)C4CC4,4.74,Test-set
AMBASILIDE,C(=O)(c1ccc(cc1)N)N2C[C@@H]3C[C@H](C2)C[NH+](Cc4ccccc4)C3,5.44,Test-set
ebastine,C(=O)(c1ccc(C(C)(C)C)cc1)CCC[NH+]2CCC(OC(c3ccccc3)c4ccccc4)CC2,6.48,Test-set
KETANSERIN,C(=O)(c1ccc(F)cc1)C2CC[NH+](CCN3C(=O)c4c(cccc4)NC3=O)CC2,6.97,Test-set
LAAM,C(=O)(OC(C(c1ccccc1)(c2ccccc2)CC([NH+](C)C)C)CC)C,5.66,Test-set
DILTIAZEM,C(=O)(O[C@H]1C(=O)N(c2c(S[C@H]1c3ccc(OC)cc3)cccc2)CC[NH+](C)C)C,4.76,Test-set
ATROPINE,C(=O)(O[C@@H]1C[C@H]2[NH+]([C@@H](C1)CC2)C)C(c3ccccc3)CO,6.25,Test-set
norpropoxyphene,C(=O)(OC(c1ccccc1)(C(C[NH2+]C)C)Cc2ccccc2)CC,5.44,Test-set
sematilide,C(=O)(c1ccc(N[S+2]([O-])([O-])C)cc1)NCC[NH+](CC)CC,4.3,Test-set
E-4031,C(=O)(c1ccc(N[S+2]([O-])([O-])C)cc1)C2CC[NH+](CCc3nc(ccc3)C)CC2,7.92,Test-set
QUETIAPINE,O(CCO)CC[NH+]1CCN(C2c3c(Sc4c(N=2)cccc4)cccc3)CC1,5.24,Test-set
DROPERIDOL,C(=O)(c1ccc(F)cc1)CCC[N@@H+]2CC=C([N+]3C(=O)N=C4C=3C=CC=C4)CC2,7.49,Test-set
GLIMEPIRIDE,C(=O)(N1C(=O)C(=C(C1)C)CC)NCCc2ccc([S+2]([N-]C(=O)NC3CCC(CC3)C)([O-])[O-])cc2,4.13,Test-set
SAQUINAVIR,C(=O)(c1nc2c(cc1)cccc2)N[C@H](C(=O)N[C@H]([C@H](O)C[NH+]3[C@H](C(=O)NC(C)(C)C)C[C@H]4[C@@H](C3)CCCC4)Cc5ccccc5)CC(=O)N,4.82,Test-set
HALOPERIDOL,C(=O)(c1ccc(F)cc1)CCC[NH+]2CCC(c3ccc(Cl)cc3)(O)CC2,7.72,Test-set
ecgonine_methyl_ester,C(=O)(OC)C1C(O)CC2[NH+](C1CC2)C,2.22,Test-set
pilsicainide,C(=O)(Nc1c(cccc1C)C)CC23[NH+](CCC2)CCC3,4.69,Test-set
MIBEFRADIL,C(=O)(O[C@@]1([C@@H](c2c(cc(F)cc2)CC1)C(C)C)CC[N@H+](CCCc3nc4c(cccc4)[nH]3)C)COC,5.84,Test-set
ranolazine,C(=O)(Nc1c(cccc1C)C)C[NH+]2CC[NH+](CC(O)COc3c(OC)cccc3)CC2,4.84,Test-set
FLUVOXAMINE,C(=NOCC[NH3+])(c1ccc(C(F)(F)F)cc1)CCCCOC,5.42,Test-set
canrenoic,C(=O)([O-])CCC1(C2(C(C3C=CC4C(C3CC2)(CCC(=O)C=4)C)CC1)C)O,3.98,Test-set
GATIFLOXACIN,C(=O)([O-])C1C(=O)c2c(c(OC)c(c(F)c2)N3C[C@H]([NH2+]CC3)C)[N+](=C1)C4CC4,3.89,Test-set
GREPAFLOXACIN,C(=O)([O-])C1C(=O)c2c([N+](=C1)C3CC3)cc(c(F)c2C)N4C[C@H]([NH2+]CC4)C,4.18,Test-set
Wombat 35,C(=O)(OC)c1c(c2c(cc(F)cc2)[nH]1)C3[C@@H](F)CC[NH2+]C3,5.09,Test-set
Methylecgonidine,C(=O)(OC)C1=CCC2[NH+](C1CC2)C,3.77,Test-set
COCAINE,C(=O)(OC1[C@@H](C(=O)OC)[C@@H]2[N@H+](C(C1)CC2)C)c3ccccc3,5.14,Test-set
COCAETHYLENE,C(=O)(O[C@@H]1[C@H](C(=O)OCC)C2[NH+](C(C1)CC2)C)c3ccccc3,5.92,Test-set
Wombat 65,C(=O)(NC(=O)C)C1CCC(c2ncc(-c3cc(Br)ccc3)[nH]2)CC1,6.3,Test-set
IQB-9302,C(=O)(Nc1c(cccc1C)C)C2[NH+](CC3CC3)CCCC2,4.7,Test-set
LIDOFLAZINE,C(=O)(Nc1c(cccc1C)C)C[NH+]2CC[NH+](CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2,7.8,Test-set