CHEMBL552713 658366 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H45F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h7,11-12,17,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7-,22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 XBORNGZABLTUKD-FDAWNJEMSA-N CHEMBL554120 656657 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H45F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h7,11-12,17,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7-,22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 XBORNGZABLTUKD-AUYYVSASSA-N CHEMBL538891 658368 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H45F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h7,11-12,17,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 XBORNGZABLTUKD-DWTHYTQYSA-N CHEMBL540233 665471 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H45F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h7,11-12,17,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 XBORNGZABLTUKD-LUINFAECSA-N CHEMBL552714 658367 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H43F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h11-12,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 CPDIDNZDVFVFBH-CVRMBSQLSA-N CHEMBL554584 665470 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](F)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H43F7O3/c1-20-23(18-24(40)19-27(20)33)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(34,35)36)32(37,38)39/h11-12,21,24-27,40-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 CPDIDNZDVFVFBH-DKRWUNOHSA-N CHEMBL554585 665472 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H46F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h6,10-11,16,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b16-6-,22-11+/t21-,23+,24+,25+,26-,28+/m0/s1/i1D3,2D3 DYVJMGSNEGYTHK-QOPQQOARSA-N CHEMBL555366 660174 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H46F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h6,10-11,16,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b16-6-,22-11+/t21-,23-,24-,25-,26+,28-/m1/s1/i1D3,2D3 DYVJMGSNEGYTHK-YYKFTFFMSA-N CHEMBL540987 663648 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H46F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h6,10-11,16,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b16-6+,22-11+/t21-,23-,24-,25-,26+,28-/m1/s1/i1D3,2D3 DYVJMGSNEGYTHK-OFEWDMPISA-N CHEMBL541419 654922 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H46F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h6,10-11,16,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b16-6+,22-11+/t21-,23+,24+,25+,26-,28+/m0/s1/i1D3,2D3 DYVJMGSNEGYTHK-JHNUWKBKSA-N CHEMBL542002 661991 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25+,26-,28+/m0/s1/i1D3,2D3 RAYDHJNMFBHXHA-GYJZSHSZSA-N CHEMBL556139 656655 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C\3/C[C@H](O)C[C@H](O)C3)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25-,26+,28-/m1/s1/i1D3,2D3 RAYDHJNMFBHXHA-GQHHTFANSA-N CHEMBL550899 656653 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H46F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h7,11-12,17,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7-,22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 KNMKLKITQCGWDW-FDAWNJEMSA-N CHEMBL558543 654923 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C/C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H46F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h7,11-12,17,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7-,22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 KNMKLKITQCGWDW-AUYYVSASSA-N CHEMBL539658 656656 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H46F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h7,11-12,17,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 KNMKLKITQCGWDW-DWTHYTQYSA-N CHEMBL555882 660173 [2H]C([2H])([2H])C(O)(CCC[C@H](C\C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H46F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h7,11-12,17,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 KNMKLKITQCGWDW-LUINFAECSA-N CHEMBL539657 656652 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1/i2D3,3D3 VSOWXEHVBCDXAY-DKRWUNOHSA-N CHEMBL557235 656654 [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@@H](O)C3=C)\CCC[C@]12C)C([2H])([2H])[2H] InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 VSOWXEHVBCDXAY-CVRMBSQLSA-N CHEMBL1800444 1261509 Brc1ccc2C(=O)N(CCCCCCn3cncn3)C(=O)c4cccc1c24 InChI=1S/C20H19BrN4O2/c21-17-9-8-16-18-14(17)6-5-7-15(18)19(26)25(20(16)27)11-4-2-1-3-10-24-13-22-12-23-24/h5-9,12-13H,1-4,10-11H2 JFXGZMLJCZDLRG-UHFFFAOYSA-N CHEMBL1819164 1271369 Brc1ccc2C(=O)N(CCCCCCn3cncn3)C(=O)c4cccc1c24 InChI=1S/C20H19BrN4O2/c21-17-9-8-16-18-14(17)6-5-7-15(18)19(26)25(20(16)27)11-4-2-1-3-10-24-13-22-12-23-24/h5-9,12-13H,1-4,10-11H2 JFXGZMLJCZDLRG-UHFFFAOYSA-N CHEMBL550850 662036 Brc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccc4 InChI=1S/C19H17BrN2O/c20-13-9-10-16-15(11-13)14-7-4-8-17(18(14)21-16)22-19(23)12-5-2-1-3-6-12/h1-3,5-6,9-11,17,21H,4,7-8H2,(H,22,23)/t17-/m0/s1 HJVKWXMBCFDFQI-KRWDZBQOSA-N CHEMBL553413 658416 Brc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccc4 InChI=1S/C19H17BrN2O/c20-13-9-10-16-15(11-13)14-7-4-8-17(18(14)21-16)22-19(23)12-5-2-1-3-6-12/h1-3,5-6,9-11,17,21H,4,7-8H2,(H,22,23)/t17-/m1/s1 HJVKWXMBCFDFQI-QGZVFWFLSA-N CHEMBL1405884 929768 Brc1ccc(cc1)C(=O)N\N=C\c2ccccn2 InChI=1S/C13H10BrN3O/c14-11-6-4-10(5-7-11)13(18)17-16-9-12-3-1-2-8-15-12/h1-9H,(H,17,18) HVMRJFFCKYXQOK-UHFFFAOYSA-N CHEMBL400912 518437 Brc1ccc(cc1)C(=O)N\N=C\c2ccccn2 InChI=1S/C13H10BrN3O/c14-11-6-4-10(5-7-11)13(18)17-16-9-12-3-1-2-8-15-12/h1-9H,(H,17,18)/b16-9+ HVMRJFFCKYXQOK-CXUHLZMHSA-N CHEMBL1372063 895947 Brc1ccccc1NC(=O)CC2S\C(=N/c3cccc4ccccc34)\N(Cc5ccccn5)C2=O InChI=1S/C27H21BrN4O2S/c28-21-12-3-4-13-23(21)30-25(33)16-24-26(34)32(17-19-10-5-6-15-29-19)27(35-24)31-22-14-7-9-18-8-1-2-11-20(18)22/h1-15,24H,16-17H2,(H,30,33) IZPKWUKUCTXGRQ-UHFFFAOYSA-N CHEMBL1735961 1216692 Brc1ccccc1NC(=O)CC2S\C(=N/c3cccc4ccccc34)\N(Cc5ccccn5)C2=O InChI=1S/C27H21BrN4O2S/c28-21-12-3-4-13-23(21)30-25(33)16-24-26(34)32(17-19-10-5-6-15-29-19)27(35-24)31-22-14-7-9-18-8-1-2-11-20(18)22/h1-15,24H,16-17H2,(H,30,33)/b31-27- IZPKWUKUCTXGRQ-QVTSOHHYSA-N CHEMBL1213678 785524 Brc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18BrN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17+ NHALQMMSGZKERZ-ISLYRVAYSA-N CHEMBL510108 592001 Brc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18BrN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17- NHALQMMSGZKERZ-ZCXUNETKSA-N CHEMBL1213677 785523 Brc1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18BrN3/c16-12-5-3-6-13(11-12)17-18-14-7-4-10-19-9-2-1-8-15(14)19/h3,5-6,11H,1-2,4,7-10H2/b18-17+ LUFFSIZSIRWYCK-ISLYRVAYSA-N CHEMBL450720 592000 Brc1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18BrN3/c16-12-5-3-6-13(11-12)17-18-14-7-4-10-19-9-2-1-8-15(14)19/h3,5-6,11H,1-2,4,7-10H2/b18-17- LUFFSIZSIRWYCK-ZCXUNETKSA-N CHEMBL492214 591370 Brc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3 InChI=1S/C17H18BrNO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1 XTOPLFVJQKWOCT-SJORKVTESA-N CHEMBL522482 591369 Brc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3 InChI=1S/C17H18BrNO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1 XTOPLFVJQKWOCT-IRXDYDNUSA-N CHEMBL606704 710070 Brc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20BrN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m1/s1 MCMCQTRQPVYKPN-OAHLLOKOSA-N CHEMBL606870 710084 Brc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20BrN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m0/s1 MCMCQTRQPVYKPN-HNNXBMFYSA-N CHEMBL1814640 1269685 Brc1cccc(\C=C/2\SC(=O)NC2=O)c1 InChI=1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+ ULWSONREDISANN-VMPITWQZSA-N CHEMBL1823807 1273902 Brc1cccc(\C=C/2\SC(=O)NC2=O)c1 InChI=1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+ ULWSONREDISANN-VMPITWQZSA-N CHEMBL1421120 945004 Brc1oc(\C=N\NC(=O)c2ccc3OCCOc3c2)cc1Br InChI=1S/C14H10Br2N2O4/c15-10-6-9(22-13(10)16)7-17-18-14(19)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H,18,19) NBSXJRVUFKLMBN-UHFFFAOYSA-N CHEMBL483768 614374 Brc1oc(\C=N\NC(=O)c2ccc3OCCOc3c2)cc1Br InChI=1S/C14H10Br2N2O4/c15-10-6-9(22-13(10)16)7-17-18-14(19)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H,18,19)/b17-7+ NBSXJRVUFKLMBN-REZTVBANSA-N CHEMBL1366882 890766 Br.CC(C)COCC1CC(C\C(=N\Nc2nc(cs2)c3ccccc3)\C)C(=O)O1 InChI=1S/C21H27N3O3S.BrH/c1-14(2)11-26-12-18-10-17(20(25)27-18)9-15(3)23-24-21-22-19(13-28-21)16-7-5-4-6-8-16;/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,22,24);1H RBCJJXNGFOEEGL-UHFFFAOYSA-N CHEMBL1698283 1179014 Br.CC(C)COCC1CC(C\C(=N\Nc2nc(cs2)c3ccccc3)\C)C(=O)O1 InChI=1S/C21H27N3O3S.BrH/c1-14(2)11-26-12-18-10-17(20(25)27-18)9-15(3)23-24-21-22-19(13-28-21)16-7-5-4-6-8-16;/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,22,24);1H/b23-15+; RBCJJXNGFOEEGL-BUGNPGDCSA-N CHEMBL535874 650171 Br.CCCN(CCC)[C@H]1CCc2c(O)cccc2[C@H]1C InChI=1S/C17H27NO.BrH/c1-4-11-18(12-5-2)16-10-9-15-14(13(16)3)7-6-8-17(15)19;/h6-8,13,16,19H,4-5,9-12H2,1-3H3;1H/t13-,16-;/m0./s1 GVSVFJCWVKYDDS-LINSIKMZSA-N CHEMBL542534 643179 Br.CCCN(CCC)[C@H]1CCc2c(O)cccc2[C@H]1C InChI=1S/C17H27NO.BrH/c1-4-11-18(12-5-2)16-10-9-15-14(13(16)3)7-6-8-17(15)19;/h6-8,13,16,19H,4-5,9-12H2,1-3H3;1H/t13-,16+;/m1./s1 GVSVFJCWVKYDDS-CACIRBSMSA-N CHEMBL544715 644429 Br.C[C@H]1NCCc2cc(O)c(O)cc12 InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m1./s1 OGMGXKJQIOUTTB-FYZOBXCZSA-N CHEMBL553751 644299 Br.C[C@H]1NCCc2cc(O)c(O)cc12 InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m0./s1 OGMGXKJQIOUTTB-RGMNGODLSA-N CHEMBL541792 650781 Br.C[C@@H](N)C(=O)N[C@H](C)C(=O)NC(Cc1ccccc1)C(=O)NNc2cccc3C(=O)c4ccccc4C(=O)c23 InChI=1S/C29H29N5O5.BrH/c1-16(30)27(37)31-17(2)28(38)32-23(15-18-9-4-3-5-10-18)29(39)34-33-22-14-8-13-21-24(22)26(36)20-12-7-6-11-19(20)25(21)35;/h3-14,16-17,23,33H,15,30H2,1-2H3,(H,31,37)(H,32,38)(H,34,39);1H/t16-,17+,23?;/m1./s1 KHQSKOSPLFRRSZ-ZRFBAZLOSA-N CHEMBL553752 644385 Br.C[C@@H](N)C(=O)N[C@H](C)C(=O)NC(Cc1ccccc1)C(=O)NNc2cccc3C(=O)c4ccccc4C(=O)c23 InChI=1S/C29H29N5O5.BrH/c1-16(30)27(37)31-17(2)28(38)32-23(15-18-9-4-3-5-10-18)29(39)34-33-22-14-8-13-21-24(22)26(36)20-12-7-6-11-19(20)25(21)35;/h3-14,16-17,23,33H,15,30H2,1-2H3,(H,31,37)(H,32,38)(H,34,39);1H/t16-,17-,23?;/m0./s1 KHQSKOSPLFRRSZ-LGQLZVCBSA-N CHEMBL542860 645139 Br.CCN1CCC[C@H]2[C@H]1CCc3c(O)cc(O)cc23 InChI=1S/C15H21NO2.BrH/c1-2-16-7-3-4-11-13-8-10(17)9-15(18)12(13)5-6-14(11)16;/h8-9,11,14,17-18H,2-7H2,1H3;1H/t11-,14-;/m1./s1 MYGZDNLAYUOIOO-GBWFEORMSA-N CHEMBL555253 650919 Br.CCN1CCC[C@H]2[C@H]1CCc3c(O)cc(O)cc23 InChI=1S/C15H21NO2.BrH/c1-2-16-7-3-4-11-13-8-10(17)9-15(18)12(13)5-6-14(11)16;/h8-9,11,14,17-18H,2-7H2,1H3;1H/t11-,14+;/m0./s1 MYGZDNLAYUOIOO-YECZQDJWSA-N CHEMBL1514758 1038642 Br.C\N=C\1/SN(C(=N1)c2ccccc2)c3ccccc3 InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H YJYGOWVFDGULLL-UHFFFAOYSA-N CHEMBL536950 648945 Br.C\N=C\1/SN(C(=N1)c2ccccc2)c3ccccc3 InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H/b16-15-; YJYGOWVFDGULLL-YFKNTREVSA-N CHEMBL611168 709260 [Br-].COc1ccc2nccc([C@H](OCc3ccccc3)[C@@H]4C[C@@H]5CC[N+]4(Cc6cc(c(OC)c(c6)C(C)(C)C)C(C)(C)C)C[C@@H]5C=C)c2c1 InChI=1S/C43H55N2O3.BrH/c1-10-31-27-45(26-30-22-36(42(2,3)4)41(47-9)37(23-30)43(5,6)7)21-19-32(31)24-39(45)40(48-28-29-14-12-11-13-15-29)34-18-20-44-38-17-16-33(46-8)25-35(34)38;/h10-18,20,22-23,25,31-32,39-40H,1,19,21,24,26-28H2,2-9H3;1H/q+1;/p-1/t31-,32-,39-,40+,45?;/m0./s1 LPRQRXMTAPCJNN-GVVMCAAZSA-M CHEMBL611175 709267 [Br-].COc1ccc2nccc([C@H](OCc3ccccc3)[C@@H]4C[C@@H]5CC[N+]4(Cc6cc(c(OC)c(c6)C(C)(C)C)C(C)(C)C)C[C@@H]5C=C)c2c1 InChI=1S/C43H55N2O3.BrH/c1-10-31-27-45(26-30-22-36(42(2,3)4)41(47-9)37(23-30)43(5,6)7)21-19-32(31)24-39(45)40(48-28-29-14-12-11-13-15-29)34-18-20-44-38-17-16-33(46-8)25-35(34)38;/h10-18,20,22-23,25,31-32,39-40H,1,19,21,24,26-28H2,2-9H3;1H/q+1;/p-1/t31-,32-,39+,40-,45?;/m0./s1 LPRQRXMTAPCJNN-RABJBZPCSA-M CHEMBL611171 709263 [Br-].COc1ccc2nccc([C@@H](OCC=C)[C@@H]3C[C@@H]4CC[N+]3(Cc5cc(c(OC)c(c5)C(C)(C)C)C(C)(C)C)C[C@@H]4C=C)c2c1 InChI=1S/C39H53N2O3.BrH/c1-11-19-44-36(30-15-17-40-34-14-13-29(42-9)23-31(30)34)35-22-28-16-18-41(35,25-27(28)12-2)24-26-20-32(38(3,4)5)37(43-10)33(21-26)39(6,7)8;/h11-15,17,20-21,23,27-28,35-36H,1-2,16,18-19,22,24-25H2,3-10H3;1H/q+1;/p-1/t27-,28-,35+,36-,41?;/m0./s1 DZYFTZMHAAQLRY-KUDZBVIOSA-M CHEMBL611172 709264 [Br-].COc1ccc2nccc([C@@H](OCC=C)[C@@H]3C[C@@H]4CC[N+]3(Cc5cc(c(OC)c(c5)C(C)(C)C)C(C)(C)C)C[C@@H]4C=C)c2c1 InChI=1S/C39H53N2O3.BrH/c1-11-19-44-36(30-15-17-40-34-14-13-29(42-9)23-31(30)34)35-22-28-16-18-41(35,25-27(28)12-2)24-26-20-32(38(3,4)5)37(43-10)33(21-26)39(6,7)8;/h11-15,17,20-21,23,27-28,35-36H,1-2,16,18-19,22,24-25H2,3-10H3;1H/q+1;/p-1/t27-,28-,35-,36+,41?;/m0./s1 DZYFTZMHAAQLRY-DSFWVBCYSA-M CHEMBL611174 709266 [Br-].COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N+]3(Cc5cc(c(OC)c(c5)C(C)(C)C)C(C)(C)C)C[C@@H]4C=C)c2c1 InChI=1S/C36H49N2O3.BrH/c1-10-24-22-38(21-23-17-29(35(2,3)4)34(41-9)30(18-23)36(5,6)7)16-14-25(24)19-32(38)33(39)27-13-15-37-31-12-11-26(40-8)20-28(27)31;/h10-13,15,17-18,20,24-25,32-33,39H,1,14,16,19,21-22H2,2-9H3;1H/q+1;/p-1/t24-,25-,32-,33+,38?;/m0./s1 KCXOFUAYWLYIPR-RLPYWERQSA-M CHEMBL611176 709268 [Br-].COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N+]3(Cc5cc(c(OC)c(c5)C(C)(C)C)C(C)(C)C)C[C@@H]4C=C)c2c1 InChI=1S/C36H49N2O3.BrH/c1-10-24-22-38(21-23-17-29(35(2,3)4)34(41-9)30(18-23)36(5,6)7)16-14-25(24)19-32(38)33(39)27-13-15-37-31-12-11-26(40-8)20-28(27)31;/h10-13,15,17-18,20,24-25,32-33,39H,1,14,16,19,21-22H2,2-9H3;1H/q+1;/p-1/t24-,25-,32+,33-,38?;/m0./s1 KCXOFUAYWLYIPR-JWUMGKCGSA-M CHEMBL611166 709258 [Br-].COc1c(cc(C[N+]23CC[C@@H](C[C@H]2[C@@H](O)c4ccnc5ccccc45)[C@H](C3)C=C)cc1C(C)(C)C)C(C)(C)C InChI=1S/C35H47N2O2.BrH/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30;/h9-14,16,18-19,24-25,31-32,38H,1,15,17,20-22H2,2-8H3;1H/q+1;/p-1/t24-,25-,31-,32+,37?;/m0./s1 FNSYPBCCPNJWMD-PEXINONNSA-M CHEMBL611170 709262 [Br-].COc1c(cc(C[N+]23CC[C@@H](C[C@H]2[C@@H](O)c4ccnc5ccccc45)[C@H](C3)C=C)cc1C(C)(C)C)C(C)(C)C InChI=1S/C35H47N2O2.BrH/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30;/h9-14,16,18-19,24-25,31-32,38H,1,15,17,20-22H2,2-8H3;1H/q+1;/p-1/t24-,25-,31+,32-,37?;/m0./s1 FNSYPBCCPNJWMD-ZWUVQBBSSA-M CHEMBL611169 709261 [Br-].COc1c(cc(C[N+]23CC[C@@H](C[C@H]2[C@@H](OCc4ccccc4)c5ccnc6ccccc56)[C@H](C3)C=C)cc1C(C)(C)C)C(C)(C)C InChI=1S/C42H53N2O2.BrH/c1-9-31-27-44(26-30-23-35(41(2,3)4)40(45-8)36(24-30)42(5,6)7)22-20-32(31)25-38(44)39(46-28-29-15-11-10-12-16-29)34-19-21-43-37-18-14-13-17-33(34)37;/h9-19,21,23-24,31-32,38-39H,1,20,22,25-28H2,2-8H3;1H/q+1;/p-1/t31-,32-,38+,39-,44?;/m0./s1 KNRASPHWBXVSLH-KVOSMKGSSA-M CHEMBL611173 709265 [Br-].COc1c(cc(C[N+]23CC[C@@H](C[C@H]2[C@@H](OCc4ccccc4)c5ccnc6ccccc56)[C@H](C3)C=C)cc1C(C)(C)C)C(C)(C)C InChI=1S/C42H53N2O2.BrH/c1-9-31-27-44(26-30-23-35(41(2,3)4)40(45-8)36(24-30)42(5,6)7)22-20-32(31)25-38(44)39(46-28-29-15-11-10-12-16-29)34-19-21-43-37-18-14-13-17-33(34)37;/h9-19,21,23-24,31-32,38-39H,1,20,22,25-28H2,2-8H3;1H/q+1;/p-1/t31-,32-,38-,39+,44?;/m0./s1 KNRASPHWBXVSLH-FRBYPXOCSA-M CHEMBL1800644 1261711 [Br-].Fc1ccc(C[n+]2cnn(CCCCCCN3C(=O)c4cccc5c(Br)ccc(C3=O)c45)c2)c(F)c1 InChI=1S/C27H24BrF2N4O2.BrH/c28-23-11-10-22-25-20(23)6-5-7-21(25)26(35)34(27(22)36)13-4-2-1-3-12-33-17-32(16-31-33)15-18-8-9-19(29)14-24(18)30;/h5-11,14,16-17H,1-4,12-13,15H2;1H/q+1;/p-1 BWGPGGVIPKAIDY-UHFFFAOYSA-M CHEMBL1819168 1271373 [Br-].Fc1ccc(C[n+]2cnn(CCCCCCN3C(=O)c4cccc5c(Br)ccc(C3=O)c45)c2)c(F)c1 InChI=1S/C27H24BrF2N4O2.BrH/c28-23-11-10-22-25-20(23)6-5-7-21(25)26(35)34(27(22)36)13-4-2-1-3-12-33-17-32(16-31-33)15-18-8-9-19(29)14-24(18)30;/h5-11,14,16-17H,1-4,12-13,15H2;1H/q+1;/p-1 BWGPGGVIPKAIDY-UHFFFAOYSA-M CHEMBL539247 650903 Br.Oc1cc(O)c2CC[C@H]3NCCC[C@@H]3c2c1 InChI=1S/C13H17NO2.BrH/c15-8-6-11-9-2-1-5-14-12(9)4-3-10(11)13(16)7-8;/h6-7,9,12,14-16H,1-5H2;1H/t9-,12+;/m0./s1 OHZJXHMVFZKTIO-PKKHVXKMSA-N CHEMBL543094 645146 Br.Oc1cc(O)c2CC[C@H]3NCCC[C@@H]3c2c1 InChI=1S/C13H17NO2.BrH/c15-8-6-11-9-2-1-5-14-12(9)4-3-10(11)13(16)7-8;/h6-7,9,12,14-16H,1-5H2;1H/t9-,12-;/m1./s1 OHZJXHMVFZKTIO-WYUVZMMLSA-N CHEMBL549986 660603 [Br-].O[C@@](C1CCCC1)(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c5cccs5 InChI=1S/C27H36NO4S.BrH/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23;/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2;1H/q+1;/p-1/t21?,24-,27-,28?;/m0./s1 QYOYLHDCZNMWNQ-XIVHMJBLSA-M CHEMBL556635 665888 [Br-].O[C@@](C1CCCC1)(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c5cccs5 InChI=1S/C27H36NO4S.BrH/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23;/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2;1H/q+1;/p-1/t21?,24-,27+,28?;/m0./s1 QYOYLHDCZNMWNQ-GHFJOUEHSA-M CHEMBL556222 665868 [Br-].O[C@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c4ccccc4)c5cccs5 InChI=1S/C28H32NO4S.BrH/c30-27(28(31,26-13-7-20-34-26)23-9-3-1-4-10-23)33-25-21-29(17-14-22(25)15-18-29)16-8-19-32-24-11-5-2-6-12-24;/h1-7,9-13,20,22,25,31H,8,14-19,21H2;1H/q+1;/p-1/t22?,25-,28+,29?;/m0./s1 WVSLILWGBHCSMD-SVUMUAINSA-M CHEMBL564765 667696 [Br-].O[C@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c4ccccc4)c5cccs5 InChI=1S/C28H32NO4S.BrH/c30-27(28(31,26-13-7-20-34-26)23-9-3-1-4-10-23)33-25-21-29(17-14-22(25)15-18-29)16-8-19-32-24-11-5-2-6-12-24;/h1-7,9-13,20,22,25,31H,8,14-19,21H2;1H/q+1;/p-1/t22?,25-,28-,29?;/m0./s1 WVSLILWGBHCSMD-RRVPVRNKSA-M CHEMBL1429111 952995 Br.[O-][N+](=O)c1ccc(N\N=C\c2sc(nc2c3ccccc3)N4CCOCC4)c(c1)S(=O)(=O)Nc5ccc(Cl)cc5 InChI=1S/C26H23ClN6O5S2.BrH/c27-19-6-8-20(9-7-19)31-40(36,37)24-16-21(33(34)35)10-11-22(24)30-28-17-23-25(18-4-2-1-3-5-18)29-26(39-23)32-12-14-38-15-13-32;/h1-11,16-17,30-31H,12-15H2;1H DQWPIKAAAUHCSN-UHFFFAOYSA-N CHEMBL1732967 1213698 Br.[O-][N+](=O)c1ccc(N\N=C\c2sc(nc2c3ccccc3)N4CCOCC4)c(c1)S(=O)(=O)Nc5ccc(Cl)cc5 InChI=1S/C26H23ClN6O5S2.BrH/c27-19-6-8-20(9-7-19)31-40(36,37)24-16-21(33(34)35)10-11-22(24)30-28-17-23-25(18-4-2-1-3-5-18)29-26(39-23)32-12-14-38-15-13-32;/h1-11,16-17,30-31H,12-15H2;1H/b28-17+; DQWPIKAAAUHCSN-HYEBSWNJSA-N CHEMBL376006 467958 C1CCC2(CC1)OOC3(O2)C4CC5CC(CC3C5)C4 InChI=1S/C16H24O3/c1-2-4-15(5-3-1)17-16(19-18-15)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,1-10H2/t11?,12?,13?,14?,16- VZOUNANDPPKHBS-JEQXJDGMSA-N CHEMBL462188 552416 C1CCC2(CC1)OOC3(O2)C4CC5CC(CC3C5)C4 InChI=1S/C16H24O3/c1-2-4-15(5-3-1)17-16(19-18-15)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,1-10H2 VZOUNANDPPKHBS-UHFFFAOYSA-N CHEMBL1213745 785591 C1CCC2=C(CCCN2C1)N=Nc3cccc4ccccc34 InChI=1S/C19H21N3/c1-2-9-16-15(7-1)8-5-10-17(16)20-21-18-11-6-14-22-13-4-3-12-19(18)22/h1-2,5,7-10H,3-4,6,11-14H2/b21-20+ WFMWZTPOOPPMAY-QZQOTICOSA-N CHEMBL522585 592007 C1CCC2=C(CCCN2C1)N=Nc3cccc4ccccc34 InChI=1S/C19H21N3/c1-2-9-16-15(7-1)8-5-10-17(16)20-21-18-11-6-14-22-13-4-3-12-19(18)22/h1-2,5,7-10H,3-4,6,11-14H2/b21-20- WFMWZTPOOPPMAY-MRCUWXFGSA-N CHEMBL1180197 754147 C1CCCCCNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCCCC1)c4ccccc34)c5ccccc25 InChI=1S/C38H52N4/c1-2-6-10-18-28-40-36-26-32-42(38-24-16-14-22-34(36)38)30-20-12-8-4-3-7-11-19-29-41-31-25-35(39-27-17-9-5-1)33-21-13-15-23-37(33)41/h13-16,21-26,31-32H,1-12,17-20,27-30H2/p+2/b39-35+,40-36+ FYFABISZPRODDF-MBIPSJRMSA-P CHEMBL185230 407113 C1CCCCCNc2cc[n+](CCCCCCCCCC[n+]3ccc(NCCCC1)c4ccccc34)c5ccccc25 InChI=1S/C38H52N4/c1-2-6-10-18-28-40-36-26-32-42(38-24-16-14-22-34(36)38)30-20-12-8-4-3-7-11-19-29-41-31-25-35(39-27-17-9-5-1)33-21-13-15-23-37(33)41/h13-16,21-26,31-32H,1-12,17-20,27-30H2/p+2/b39-35+,40-36? FYFABISZPRODDF-KRICRXGHSA-P CHEMBL1180158 754108 C1CCCNc2cc[n+](CCCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25 InChI=1S/C30H36N4/c1-2-10-20-32-28-18-24-34(30-16-8-6-14-26(28)30)22-12-4-3-11-21-33-23-17-27(31-19-9-1)25-13-5-7-15-29(25)33/h5-8,13-18,23-24H,1-4,9-12,19-22H2/p+2/b31-27-,32-28+ ZQNBIJZLMRIJDS-GYNJYFOTSA-P CHEMBL186139 407018 C1CCCNc2cc[n+](CCCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25 InChI=1S/C30H36N4/c1-2-10-20-32-28-18-24-34(30-16-8-6-14-26(28)30)22-12-4-3-11-21-33-23-17-27(31-19-9-1)25-13-5-7-15-29(25)33/h5-8,13-18,23-24H,1-4,9-12,19-22H2/p+2/b31-27+,32-28? ZQNBIJZLMRIJDS-FUQISJQKSA-P CHEMBL1185552 759502 C1CCNc2cc[n+](CCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25 InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2/b29-25-,30-26+ IOXVWOJJNCBJBX-ZUSIYWPSSA-P CHEMBL185463 407243 C1CCNc2cc[n+](CCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25 InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2/b29-25+,30-26+ IOXVWOJJNCBJBX-XDHTVYJESA-P CHEMBL1180184 754134 C1CCNc2cc[n+](CCCC[n+]3ccc(NC1)c4ccccc34)c5ccccc25 InChI=1S/C26H28N4/c1-3-11-25-21(9-1)23-13-19-29(25)17-7-8-18-30-20-14-24(28-16-6-5-15-27-23)22-10-2-4-12-26(22)30/h1-4,9-14,19-20H,5-8,15-18H2/p+2/b27-23-,28-24+ CSGSQQQPXYIAHO-VRQWBOTBSA-P CHEMBL185049 407216 C1CCNc2cc[n+](CCCC[n+]3ccc(NC1)c4ccccc34)c5ccccc25 InChI=1S/C26H28N4/c1-3-11-25-21(9-1)23-13-19-29(25)17-7-8-18-30-20-14-24(28-16-6-5-15-27-23)22-10-2-4-12-26(22)30/h1-4,9-14,19-20H,5-8,15-18H2/p+2/b27-23+,28-24? CSGSQQQPXYIAHO-BCYWNMDCSA-P CHEMBL25024 133391 C1=CC(=Nn2cccc2)C=CC1=Nn3cccc3 InChI=1S/C14H12N4/c1-2-10-17(9-1)15-13-5-7-14(8-6-13)16-18-11-3-4-12-18/h1-12H/b15-13-,16-14+ VQKVZNAYFUDTTE-VCFJNTAESA-N CHEMBL25422 133463 C1=CC(=Nn2cccc2)C=CC1=Nn3cccc3 InChI=1S/C14H12N4/c1-2-10-17(9-1)15-13-5-7-14(8-6-13)16-18-11-3-4-12-18/h1-12H/b15-13-,16-14- VQKVZNAYFUDTTE-VMNXYWKNSA-N CHEMBL1214815 786672 C1CN2CCCC2=C(C1)N=Nc3cccc4ccccc34 InChI=1S/C18H19N3/c1-2-8-15-14(6-1)7-3-9-16(15)19-20-17-10-4-12-21-13-5-11-18(17)21/h1-3,6-9H,4-5,10-13H2/b20-19+ PAQKOPZJPIUXOL-FMQUCBEESA-N CHEMBL518440 590858 C1CN2CCCC2=C(C1)N=Nc3cccc4ccccc34 InChI=1S/C18H19N3/c1-2-8-15-14(6-1)7-3-9-16(15)19-20-17-10-4-12-21-13-5-11-18(17)21/h1-3,6-9H,4-5,10-13H2/b20-19- PAQKOPZJPIUXOL-VXPUYCOJSA-N CHEMBL1214816 786673 C1CN2CCCC2=C(C1)N=Nc3nncc4ccccc34 InChI=1S/C16H17N5/c1-2-6-13-12(5-1)11-17-19-16(13)20-18-14-7-3-9-21-10-4-8-15(14)21/h1-2,5-6,11H,3-4,7-10H2/b20-18+ JFWIKLDJHSDSDP-CZIZESTLSA-N CHEMBL1615576 1138527 C1CN2CCCC2=C(C1)N=Nc3nncc4ccccc34 InChI=1S/C16H17N5/c1-2-6-13-12(5-1)11-17-19-16(13)20-18-14-7-3-9-21-10-4-8-15(14)21/h1-2,5-6,11H,3-4,7-10H2 JFWIKLDJHSDSDP-UHFFFAOYSA-N CHEMBL1162936 744467 C1CN(C[C@@H]2NC[C@H]12)c3cncnc3 InChI=1S/C10H14N4/c1-2-14(6-10-8(1)3-13-10)9-4-11-7-12-5-9/h4-5,7-8,10,13H,1-3,6H2/t8-,10-/m1/s1 GRDPSHQHKQFSDX-PSASIEDQSA-N CHEMBL375377 465154 C1CN(C[C@@H]2NC[C@H]12)c3cncnc3 InChI=1S/C10H14N4/c1-2-14(6-10-8(1)3-13-10)9-4-11-7-12-5-9/h4-5,7-8,10,13H,1-3,6H2/t8-,10-/m0/s1 GRDPSHQHKQFSDX-WPRPVWTQSA-N CHEMBL460673 547365 C1CN([C@@H](C[C@@H]1OC(c2ccccc2)c3ccccc3)c4ccccc4)c5ccccc5 InChI=1S/C30H29NO/c1-5-13-24(14-6-1)29-23-28(21-22-31(29)27-19-11-4-12-20-27)32-30(25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-30H,21-23H2/t28-,29+/m0/s1 ILDWELVCCUZQLD-URLMMPGGSA-N CHEMBL460874 547366 C1CN([C@@H](C[C@@H]1OC(c2ccccc2)c3ccccc3)c4ccccc4)c5ccccc5 InChI=1S/C30H29NO/c1-5-13-24(14-6-1)29-23-28(21-22-31(29)27-19-11-4-12-20-27)32-30(25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-30H,21-23H2/t28-,29-/m0/s1 ILDWELVCCUZQLD-VMPREFPWSA-N CHEMBL476356 590819 C1CO[C@H](CN1)[C@H](Oc2ccccc2C3CC3)c4ccccc4 InChI=1S/C20H23NO2/c1-2-6-16(7-3-1)20(19-14-21-12-13-22-19)23-18-9-5-4-8-17(18)15-10-11-15/h1-9,15,19-21H,10-14H2/t19-,20-/m0/s1 NVJYGIYRPBUKCC-PMACEKPBSA-N CHEMBL478876 590820 C1CO[C@H](CN1)[C@H](Oc2ccccc2C3CC3)c4ccccc4 InChI=1S/C20H23NO2/c1-2-6-16(7-3-1)20(19-14-21-12-13-22-19)23-18-9-5-4-8-17(18)15-10-11-15/h1-9,15,19-21H,10-14H2/t19-,20+/m1/s1 NVJYGIYRPBUKCC-UXHICEINSA-N CHEMBL1178830 752780 C1Nc2cc[n+](Cc3cccc(C[n+]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27 InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2 HZWVJPDDZQOYGA-UHFFFAOYSA-P CHEMBL117908 291797 C1Nc2cc[n+](Cc3cccc(C[n+]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27 InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2/b35-31+,36-32+ HZWVJPDDZQOYGA-QUTRQNJUSA-P CHEMBL1898104 1338675 C1Oc2ccc(\C=C\c3cnc4ccccc4n3)cc2O1 InChI=1S/C17H12N2O2/c1-2-4-15-14(3-1)18-10-13(19-15)7-5-12-6-8-16-17(9-12)21-11-20-16/h1-10H,11H2 LGIOSNXCCIPHHL-UHFFFAOYSA-N CHEMBL1901061 1341632 C1Oc2ccc(\C=C\c3cnc4ccccc4n3)cc2O1 InChI=1S/C17H12N2O2/c1-2-4-15-14(3-1)18-10-13(19-15)7-5-12-6-8-16-17(9-12)21-11-20-16/h1-10H,11H2/b7-5+ LGIOSNXCCIPHHL-FNORWQNLSA-N CHEMBL1397305 921189 CC12CCC(CC1)C(C)(C)O2 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8?,10- WEEGYLXZBRQIMU-GDGYMVOYSA-N CHEMBL485259 584235 CC12CCC(CC1)C(C)(C)O2 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 WEEGYLXZBRQIMU-UHFFFAOYSA-N CHEMBL1314768 838652 CC12CC(C)(C(CCc3occc3)CC1=O)C(=C2)\C=C\CCc4occc4 InChI=1S/C24H28O3/c1-23-16-19(7-3-4-8-20-9-5-13-26-20)24(2,17-23)18(15-22(23)25)11-12-21-10-6-14-27-21/h3,5-7,9-10,13-14,16,18H,4,8,11-12,15,17H2,1-2H3/b7-3+ HSYVZZKTEPXIFY-XVNBXDOJSA-N CHEMBL1708697 1189428 CC12CC(C)(C(CCc3occc3)CC1=O)C(=C2)\C=C\CCc4occc4 InChI=1S/C24H28O3/c1-23-16-19(7-3-4-8-20-9-5-13-26-20)24(2,17-23)18(15-22(23)25)11-12-21-10-6-14-27-21/h3,5-7,9-10,13-14,16,18H,4,8,11-12,15,17H2,1-2H3 HSYVZZKTEPXIFY-UHFFFAOYSA-N CHEMBL558835 665690 C[C@@]12CCC[C@@](C)([C@@H]1C[C@@H](O)[C@@]34C[C@H](CC[C@H]23)C(=C)C4)C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O InChI=1S/C26H40O8/c1-13-10-26-11-14(13)5-6-16(26)24(2)7-4-8-25(3,17(24)9-18(26)28)23(32)34-22-21(31)20(30)19(29)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15+,16-,17-,18-,19+,20-,21+,22-,24-,25+,26-/m0/s1 TUMAVTPFEIQOKS-LOYIZGHZSA-N CHEMBL560381 658572 C[C@@]12CCC[C@@](C)([C@@H]1C[C@@H](O)[C@@]34C[C@H](CC[C@H]23)C(=C)C4)C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O InChI=1S/C26H40O8/c1-13-10-26-11-14(13)5-6-16(26)24(2)7-4-8-25(3,17(24)9-18(26)28)23(32)34-22-21(31)20(30)19(29)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22-,24-,25+,26-/m0/s1 TUMAVTPFEIQOKS-RXVOYGRLSA-N CHEMBL550713 663888 C[C@@]12CCC[C@@](C)([C@@H]1[C@@H](O)[C@@H](O)[C@@]34C[C@H](CC[C@H]23)[C@@](O)(CO)C4)C(=O)O InChI=1S/C20H32O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(22)15(23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-15,21-23,26H,3-10H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,17-,18+,19+,20-/m0/s1 ANVKISRMXPTBPA-CNJUSNFLSA-N CHEMBL564789 656846 C[C@@]12CCC[C@@](C)([C@@H]1[C@@H](O)[C@@H](O)[C@@]34C[C@H](CC[C@H]23)[C@@](O)(CO)C4)C(=O)O InChI=1S/C20H32O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(22)15(23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-15,21-23,26H,3-10H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,17-,18+,19+,20+/m0/s1 ANVKISRMXPTBPA-YGYJMNQSSA-N CHEMBL1162 287962 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 VIKNJXKGJWUCNN-XGXHKTLJSA-N CHEMBL1628280 1151171 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 VIKNJXKGJWUCNN-XGXHKTLJSA-N CHEMBL111792 279998 C[C@]12CC[C@@H](O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCCN4C(=O)C(F)(F)F InChI=1S/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,19-,20-/m0/s1 KAIIHWJRRCUXFV-FVUADLNBSA-N CHEMBL321866 280017 C[C@]12CC[C@@H](O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCCN4C(=O)C(F)(F)F InChI=1S/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,19+,20+/m1/s1 KAIIHWJRRCUXFV-RXLWDBQRSA-N CHEMBL107980 279445 C[C@]12CC[C@@H](O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCCN4C(=O)CO InChI=1S/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15-,16?,17?,18?,20+,21+/m1/s1 IYNUMSDTEUGDSE-HMNOPTAMSA-N CHEMBL108614 279538 C[C@]12CC[C@@H](O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCCN4C(=O)CO InChI=1S/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15+,16?,17?,18?,20-,21-/m0/s1 IYNUMSDTEUGDSE-AMWCYYRJSA-N CHEMBL1546803 1070687 Cc1cc2ccccn2c1C(=O)c3ccc(N\N=C\c4ccc(cc4)C(=O)O)c(c3)[N+](=O)[O-] InChI=1S/C24H18N4O5/c1-15-12-19-4-2-3-11-27(19)22(15)23(29)18-9-10-20(21(13-18)28(32)33)26-25-14-16-5-7-17(8-6-16)24(30)31/h2-14,26H,1H3,(H,30,31) ROFRNQAKVQSCNE-UHFFFAOYSA-N CHEMBL1735048 1215779 Cc1cc2ccccn2c1C(=O)c3ccc(N\N=C\c4ccc(cc4)C(=O)O)c(c3)[N+](=O)[O-] InChI=1S/C24H18N4O5/c1-15-12-19-4-2-3-11-27(19)22(15)23(29)18-9-10-20(21(13-18)28(32)33)26-25-14-16-5-7-17(8-6-16)24(30)31/h2-14,26H,1H3,(H,30,31)/b25-14+ ROFRNQAKVQSCNE-AFUMVMLFSA-N CHEMBL1407202 931086 Cc1cc2nc3S\C(=C\c4oc(cc4)c5ccccc5C(=O)O)\C(=O)n3c2cc1C InChI=1S/C23H16N2O4S/c1-12-9-17-18(10-13(12)2)25-21(26)20(30-23(25)24-17)11-14-7-8-19(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28) UYYLCRHWINADHX-UHFFFAOYSA-N CHEMBL1530080 1053964 Cc1cc2nc3S\C(=C\c4oc(cc4)c5ccccc5C(=O)O)\C(=O)n3c2cc1C InChI=1S/C23H16N2O4S/c1-12-9-17-18(10-13(12)2)25-21(26)20(30-23(25)24-17)11-14-7-8-19(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11+ UYYLCRHWINADHX-RGVLZGJSSA-N CHEMBL1441976 965860 Cc1cc2nc(\C=C\c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C InChI=1S/C20H20N4/c1-11-7-15-16(8-12(11)2)22-19(21-15)5-6-20-23-17-9-13(3)14(4)10-18(17)24-20/h5-10H,1-4H3,(H,21,22)(H,23,24) JAWGKAWMDVYUQA-UHFFFAOYSA-N CHEMBL1688693 1176432 Cc1cc2nc(\C=C\c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C InChI=1S/C20H20N4/c1-11-7-15-16(8-12(11)2)22-19(21-15)5-6-20-23-17-9-13(3)14(4)10-18(17)24-20/h5-10H,1-4H3,(H,21,22)(H,23,24)/b6-5+ JAWGKAWMDVYUQA-AATRIKPKSA-N CHEMBL1338507 862391 Cc1cc(Br)ccc1SCC(=O)OC\C(=C(/C#N)\c2nc3ccccc3[nH]2)\O InChI=1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,25H,10-11H2,1H3,(H,23,24)/b17-14- KLQMOTDOHCDICI-VKAVYKQESA-N CHEMBL1879849 1320420 Cc1cc(Br)ccc1SCC(=O)OC\C(=C(/C#N)\c2nc3ccccc3[nH]2)\O InChI=1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,25H,10-11H2,1H3,(H,23,24) KLQMOTDOHCDICI-UHFFFAOYSA-N CHEMBL550770 665082 CC1=C(C)C2=C(C[C@@]3(O2)C(=C[C@H](O)[C@H]4[C@@]5(C)C=CC(=O)C=C(C)[C@@H]5CC[C@]34C)C)C(=O)O1 InChI=1S/C27H32O5/c1-14-11-18(28)7-9-25(5)20(14)8-10-26(6)23(25)21(29)12-15(2)27(26)13-19-22(32-27)16(3)17(4)31-24(19)30/h7,9,11-12,20-21,23,29H,8,10,13H2,1-6H3/t20-,21+,23+,25-,26+,27-/m0/s1 JTYNVLZPECDEQA-KHLKASDESA-N CHEMBL560764 658026 CC1=C(C)C2=C(C[C@@]3(O2)C(=C[C@H](O)[C@H]4[C@@]5(C)C=CC(=O)C=C(C)[C@@H]5CC[C@]34C)C)C(=O)O1 InChI=1S/C27H32O5/c1-14-11-18(28)7-9-25(5)20(14)8-10-26(6)23(25)21(29)12-15(2)27(26)13-19-22(32-27)16(3)17(4)31-24(19)30/h7,9,11-12,20-21,23,29H,8,10,13H2,1-6H3/t20-,21-,23+,25-,26+,27-/m0/s1 JTYNVLZPECDEQA-RLHAFYHFSA-N CHEMBL1186431 760381 Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]4CCCC[C@@H]4NC(=N)N)c2c1 InChI=1S/C23H26ClN7O/c1-13-6-11-17-16(12-13)20(27-18-4-2-3-5-19(18)28-22(25)26)30-23(29-17)31-21(32)14-7-9-15(24)10-8-14/h6-12,18-19H,2-5H2,1H3,(H4,25,26,28)(H2,27,29,30,31,32)/t18-,19+/m1/s1 QMDMBZRAKLLSDM-MOPGFXCFSA-N CHEMBL562099 656187 Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]4CCCC[C@@H]4NC(=N)N)c2c1 InChI=1S/C23H26ClN7O/c1-13-6-11-17-16(12-13)20(27-18-4-2-3-5-19(18)28-22(25)26)30-23(29-17)31-21(32)14-7-9-15(24)10-8-14/h6-12,18-19H,2-5H2,1H3,(H4,25,26,28)(H2,27,29,30,31,32)/t18-,19+/m0/s1 QMDMBZRAKLLSDM-RBUKOAKNSA-N CHEMBL119345 294033 Cc1ccc2[nH]c(O)c(N=NC(=N)S)c2c1 InChI=1S/C10H10N4OS/c1-5-2-3-7-6(4-5)8(9(15)12-7)13-14-10(11)16/h2-4,12,15H,1H3,(H2,11,16)/b14-13+ QSUCWNNIVUZPCI-BUHFOSPRSA-N CHEMBL1504423 1028307 Cc1ccc2[nH]c(O)c(N=NC(=N)S)c2c1 InChI=1S/C10H10N4OS/c1-5-2-3-7-6(4-5)8(9(15)12-7)13-14-10(11)16/h2-4,12,15H,1H3,(H2,11,16) QSUCWNNIVUZPCI-UHFFFAOYSA-N CHEMBL546657 635210 Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)C(=O)N3CCC(CN4CCC(CC4)c5c[nH]c6ccccc56)CC3 InChI=1S/C33H43N3O3/c1-21-22(2)31-26(23(3)30(21)37)9-14-33(4,39-31)32(38)36-17-10-24(11-18-36)20-35-15-12-25(13-16-35)28-19-34-29-8-6-5-7-27(28)29/h5-8,19,24-25,34,37H,9-18,20H2,1-4H3/t33-/m1/s1 QQSRLTFRRAMEFT-MGBGTMOVSA-N CHEMBL546873 635211 Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)C(=O)N3CCC(CN4CCC(CC4)c5c[nH]c6ccccc56)CC3 InChI=1S/C33H43N3O3/c1-21-22(2)31-26(23(3)30(21)37)9-14-33(4,39-31)32(38)36-17-10-24(11-18-36)20-35-15-12-25(13-16-35)28-19-34-29-8-6-5-7-27(28)29/h5-8,19,24-25,34,37H,9-18,20H2,1-4H3/t33-/m0/s1 QQSRLTFRRAMEFT-XIFFEERXSA-N CHEMBL1797224 1260281 CC1=CC(=C(Br)C(=O)N1c2cccc(c2)C(=O)N)OCc3ccc(F)cc3F InChI=1S/C20H15BrF2N2O3/c1-11-7-17(28-10-13-5-6-14(22)9-16(13)23)18(21)20(27)25(11)15-4-2-3-12(8-15)19(24)26/h2-9H,10H2,1H3,(H2,24,26) SFIVNQRKHWCDQO-UHFFFAOYSA-N CHEMBL1802631 1263718 CC1=CC(=C(Br)C(=O)N1c2cccc(c2)C(=O)N)OCc3ccc(F)cc3F InChI=1S/C20H15BrF2N2O3/c1-11-7-17(28-10-13-5-6-14(22)9-16(13)23)18(21)20(27)25(11)15-4-2-3-12(8-15)19(24)26/h2-9H,10H2,1H3,(H2,24,26) SFIVNQRKHWCDQO-UHFFFAOYSA-N CHEMBL1325592 849476 CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C)C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- KSFOVUSSGSKXFI-UJJXFSCMSA-N CHEMBL1902701 1343272 CC1=C(C=C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C(=C5C)C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13+,27-14?,28-15-,29-14?,30-15-,31-16+,32-16- KSFOVUSSGSKXFI-DBYUVHLJSA-N CHEMBL388727 475371 C\C\1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 KTEXNACQROZXEV-PVLRGYAZSA-N CHEMBL465158 563369 C\C\1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1 KTEXNACQROZXEV-ZRPLFPEYSA-N CHEMBL1446403 970287 Cc1cc(\C=C/2\Sc3nc4ccccc4n3C2=O)c(C)n1c5ccccn5 InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22-19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3 GJBWPMBFDLDCDX-UHFFFAOYSA-N CHEMBL1884996 1325567 Cc1cc(\C=C/2\Sc3nc4ccccc4n3C2=O)c(C)n1c5ccccn5 InChI=1S/C21H16N4OS/c1-13-11-15(14(2)24(13)19-9-5-6-10-22-19)12-18-20(26)25-17-8-4-3-7-16(17)23-21(25)27-18/h3-12H,1-2H3/b18-12+ GJBWPMBFDLDCDX-LDADJPATSA-N CHEMBL1814635 1269680 Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O InChI=1S/C12H13NO3S/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-4,9,14H,5H2,1-2H3,(H,13,15,16) OOTSAFIQXKKJRR-UHFFFAOYSA-N CHEMBL1823802 1273896 Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O InChI=1S/C12H13NO3S/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-4,9,14H,5H2,1-2H3,(H,13,15,16) OOTSAFIQXKKJRR-UHFFFAOYSA-N CHEMBL1800911 1261980 Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5 InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27) WMXJYEDCJIDCNY-UHFFFAOYSA-N CHEMBL1825142 1275250 Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5 InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27) WMXJYEDCJIDCNY-UHFFFAOYSA-N CHEMBL1800912 1261981 Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCCC4)c2)C(=O)NC5CC5 InChI=1S/C24H26N2O2/c1-15-5-6-17(22(27)25-18-8-9-18)13-19(15)16-7-10-20-21(14-16)26-23(28)24(20)11-3-2-4-12-24/h5-7,10,13-14,18H,2-4,8-9,11-12H2,1H3,(H,25,27)(H,26,28) ADYVYUZAGLIZLH-UHFFFAOYSA-N CHEMBL1825143 1275251 Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCCC4)c2)C(=O)NC5CC5 InChI=1S/C24H26N2O2/c1-15-5-6-17(22(27)25-18-8-9-18)13-19(15)16-7-10-20-21(14-16)26-23(28)24(20)11-3-2-4-12-24/h5-7,10,13-14,18H,2-4,8-9,11-12H2,1H3,(H,25,27)(H,26,28) ADYVYUZAGLIZLH-UHFFFAOYSA-N CHEMBL1348791 872675 Cc1ccc(cc1)c2cc([nH]n2)C(=O)N\N=C\c3c(C)nn(c3C)c4ccccc4 InChI=1S/C23H22N6O/c1-15-9-11-18(12-10-15)21-13-22(26-25-21)23(30)27-24-14-20-16(2)28-29(17(20)3)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,26)(H,27,30) APDFJFYLDIALBR-UHFFFAOYSA-N CHEMBL1407944 931828 Cc1ccc(cc1)c2cc([nH]n2)C(=O)N\N=C\c3c(C)nn(c3C)c4ccccc4 InChI=1S/C23H22N6O/c1-15-9-11-18(12-10-15)21-13-22(26-25-21)23(30)27-24-14-20-16(2)28-29(17(20)3)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,26)(H,27,30)/b24-14+ APDFJFYLDIALBR-ZVHZXABRSA-N CHEMBL1422126 946010 Cc1ccc(cc1)c2nn(cc2\C=N\NC(=O)c3oc(Br)cc3)c4ccccc4 InChI=1S/C22H17BrN4O2/c1-15-7-9-16(10-8-15)21-17(14-27(26-21)18-5-3-2-4-6-18)13-24-25-22(28)19-11-12-20(23)29-19/h2-14H,1H3,(H,25,28) LZSQIAUJZAMIJA-UHFFFAOYSA-N CHEMBL1881714 1322285 Cc1ccc(cc1)c2nn(cc2\C=N\NC(=O)c3oc(Br)cc3)c4ccccc4 InChI=1S/C22H17BrN4O2/c1-15-7-9-16(10-8-15)21-17(14-27(26-21)18-5-3-2-4-6-18)13-24-25-22(28)19-11-12-20(23)29-19/h2-14H,1H3,(H,25,28)/b24-13+ LZSQIAUJZAMIJA-ZMOGYAJESA-N CHEMBL552360 664883 Cc1ccc(cc1)[C@@H]2C\C(=N/OCc3ccccc3)\C[C@@H](S2)c4ccc(C)cc4 InChI=1S/C26H27NOS/c1-19-8-12-22(13-9-19)25-16-24(27-28-18-21-6-4-3-5-7-21)17-26(29-25)23-14-10-20(2)11-15-23/h3-15,25-26H,16-18H2,1-2H3/b27-24-/t25-,26+/m0/s1 IRODRFJPWGTNAP-HCUXQVBUSA-N CHEMBL561957 657798 Cc1ccc(cc1)[C@@H]2C\C(=N/OCc3ccccc3)\C[C@@H](S2)c4ccc(C)cc4 InChI=1S/C26H27NOS/c1-19-8-12-22(13-9-19)25-16-24(27-28-18-21-6-4-3-5-7-21)17-26(29-25)23-14-10-20(2)11-15-23/h3-15,25-26H,16-18H2,1-2H3/t25-,26-/m0/s1 IRODRFJPWGTNAP-UIOOFZCWSA-N CHEMBL503783 557139 Cc1cccc(c1C(=O)N2Cc3ccccc3C[C@@H]2CO)n4nc(cc4C)C(=O)N(c5ccccc5)c6ccccc6 InChI=1S/C35H32N4O3/c1-24-12-11-19-32(33(24)35(42)37-22-27-14-10-9-13-26(27)21-30(37)23-40)39-25(2)20-31(36-39)34(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,30,40H,21-23H2,1-2H3/t30-/m1/s1 PKQWGZFPCGTPLJ-SSEXGKCCSA-N CHEMBL508211 557140 Cc1cccc(c1C(=O)N2Cc3ccccc3C[C@@H]2CO)n4nc(cc4C)C(=O)N(c5ccccc5)c6ccccc6 InChI=1S/C35H32N4O3/c1-24-12-11-19-32(33(24)35(42)37-22-27-14-10-9-13-26(27)21-30(37)23-40)39-25(2)20-31(36-39)34(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,30,40H,21-23H2,1-2H3/t30-/m0/s1 PKQWGZFPCGTPLJ-PMERELPUSA-N CHEMBL1506127 1030011 Cc1ccccc1C(=O)Nc2cccc(c2)C(=O)N\N=C\c3cc(Cl)cc(c3O)[N+](=O)[O-] InChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,28H,1H3,(H,25,30)(H,26,29) BNBJEPHFXKGULO-UHFFFAOYSA-N CHEMBL1904459 1345030 Cc1ccccc1C(=O)Nc2cccc(c2)C(=O)N\N=C\c3cc(Cl)cc(c3O)[N+](=O)[O-] InChI=1S/C22H17ClN4O5/c1-13-5-2-3-8-18(13)22(30)25-17-7-4-6-14(10-17)21(29)26-24-12-15-9-16(23)11-19(20(15)28)27(31)32/h2-12,28H,1H3,(H,25,30)(H,26,29)/b24-12+ BNBJEPHFXKGULO-WYMPLXKRSA-N CHEMBL1462079 985963 Cc1ccccc1C(=O)Nc2nnc(CC(=O)N\N=C\c3cn(Cc4ccccc4)c5ccccc35)s2 InChI=1S/C28H24N6O2S/c1-19-9-5-6-12-22(19)27(36)30-28-33-32-26(37-28)15-25(35)31-29-16-21-18-34(17-20-10-3-2-4-11-20)24-14-8-7-13-23(21)24/h2-14,16,18H,15,17H2,1H3,(H,31,35)(H,30,33,36) DCVQTLICMACMOB-UHFFFAOYSA-N CHEMBL1890400 1330971 Cc1ccccc1C(=O)Nc2nnc(CC(=O)N\N=C\c3cn(Cc4ccccc4)c5ccccc35)s2 InChI=1S/C28H24N6O2S/c1-19-9-5-6-12-22(19)27(36)30-28-33-32-26(37-28)15-25(35)31-29-16-21-18-34(17-20-10-3-2-4-11-20)24-14-8-7-13-23(21)24/h2-14,16,18H,15,17H2,1H3,(H,31,35)(H,30,33,36)/b29-16+ DCVQTLICMACMOB-MUFRIFMGSA-N CHEMBL1324990 848874 Cc1ccc(cc1)C(=O)N\N=C\c2ccc(s2)[N+](=O)[O-] InChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17) LJGPYHAVJULZAE-UHFFFAOYSA-N CHEMBL482116 568307 Cc1ccc(cc1)C(=O)N\N=C\c2ccc(s2)[N+](=O)[O-] InChI=1S/C13H11N3O3S/c1-9-2-4-10(5-3-9)13(17)15-14-8-11-6-7-12(20-11)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+ LJGPYHAVJULZAE-RIYZIHGNSA-N CHEMBL1603089 1126973 Cc1c(cccc1C(=O)O)\N=C\c2cc(Br)cc(Br)c2O InChI=1S/C15H11Br2NO3/c1-8-11(15(20)21)3-2-4-13(8)18-7-9-5-10(16)6-12(17)14(9)19/h2-7,19H,1H3,(H,20,21) ARODOYFAWYMBKK-UHFFFAOYSA-N CHEMBL492886 569928 Cc1c(cccc1C(=O)O)\N=C\c2cc(Br)cc(Br)c2O InChI=1S/C15H11Br2NO3/c1-8-11(15(20)21)3-2-4-13(8)18-7-9-5-10(16)6-12(17)14(9)19/h2-7,19H,1H3,(H,20,21)/b18-7+ ARODOYFAWYMBKK-CNHKJKLMSA-N CHEMBL1825043 1275150 C(c1ccccc1)n2cc(nn2)c3ccccc3 InChI=1S/C15H13N3/c1-3-7-13(8-4-1)11-18-12-15(16-17-18)14-9-5-2-6-10-14/h1-10,12H,11H2 GANAQXGHGKBVKP-UHFFFAOYSA-N CHEMBL1835242 1279294 C(c1ccccc1)n2cc(nn2)c3ccccc3 InChI=1S/C15H13N3/c1-3-7-13(8-4-1)11-18-12-15(16-17-18)14-9-5-2-6-10-14/h1-10,12H,11H2 GANAQXGHGKBVKP-UHFFFAOYSA-N CHEMBL1352265 876149 Cc1ccccc1N2C(=Nc3ccccc3C2=O)\C=C\c4ccccn4 InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3 MYGZNGAHFWOCLI-UHFFFAOYSA-N CHEMBL51620 179218 Cc1ccccc1N2C(=Nc3ccccc3C2=O)\C=C\c4ccccn4 InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3/b14-13+ MYGZNGAHFWOCLI-BUHFOSPRSA-N CHEMBL1519071 1042955 Cc1ccc(cc1)\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2S2/c1-6-2-4-7(5-3-6)11-9-8(10)12-14-13-9/h2-5H,1H3 NMXUDKKDUSZJDB-UHFFFAOYSA-N CHEMBL1728993 1209724 Cc1ccc(cc1)\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2S2/c1-6-2-4-7(5-3-6)11-9-8(10)12-14-13-9/h2-5H,1H3/b11-9- NMXUDKKDUSZJDB-LUAWRHEFSA-N CHEMBL1387099 910983 Cc1ccccc1NC(=O)CCC(=O)N\N=C\c2c[nH]c3ccccc23 InChI=1S/C20H20N4O2/c1-14-6-2-4-8-17(14)23-19(25)10-11-20(26)24-22-13-15-12-21-18-9-5-3-7-16(15)18/h2-9,12-13,21H,10-11H2,1H3,(H,23,25)(H,24,26) PUASELZRLHEPHU-UHFFFAOYSA-N CHEMBL1893861 1334432 Cc1ccccc1NC(=O)CCC(=O)N\N=C\c2c[nH]c3ccccc23 InChI=1S/C20H20N4O2/c1-14-6-2-4-8-17(14)23-19(25)10-11-20(26)24-22-13-15-12-21-18-9-5-3-7-16(15)18/h2-9,12-13,21H,10-11H2,1H3,(H,23,25)(H,24,26)/b22-13+ PUASELZRLHEPHU-LPYMAVHISA-N CHEMBL1015 216659 Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4 InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ COXVTLYNGOIATD-HVMBLDELSA-N CHEMBL1607905 1131789 Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4 InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37-,40-38- COXVTLYNGOIATD-YKSAKOAQSA-N CHEMBL1527992 1051876 Cc1ccc(cc1)N=Nc2cc(C)ccc2N InChI=1S/C14H15N3/c1-10-3-6-12(7-4-10)16-17-14-9-11(2)5-8-13(14)15/h3-9H,15H2,1-2H3 BBVUAJTZGSWJDD-UHFFFAOYSA-N CHEMBL84005 234066 Cc1ccc(cc1)N=Nc2cc(C)ccc2N InChI=1S/C14H15N3/c1-10-3-6-12(7-4-10)16-17-14-9-11(2)5-8-13(14)15/h3-9H,15H2,1-2H3/b17-16+ BBVUAJTZGSWJDD-WUKNDPDISA-N CHEMBL1701225 1181956 Cc1ccccc1N=Nc2ccc(N)c(C)c2 InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 PFRYFZZSECNQOL-UHFFFAOYSA-N CHEMBL83552 233128 Cc1ccccc1N=Nc2ccc(N)c(C)c2 InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+ PFRYFZZSECNQOL-WUKNDPDISA-N CHEMBL1339270 863154 Cc1cccc(c1)N=Nc2ccc(O)c3ncccc23 InChI=1S/C16H13N3O/c1-11-4-2-5-12(10-11)18-19-14-7-8-15(20)16-13(14)6-3-9-17-16/h2-10,20H,1H3 SNNMVOFTYZSZJF-UHFFFAOYSA-N CHEMBL1872494 1313065 Cc1cccc(c1)N=Nc2ccc(O)c3ncccc23 InChI=1S/C16H13N3O/c1-11-4-2-5-12(10-11)18-19-14-7-8-15(20)16-13(14)6-3-9-17-16/h2-10,20H,1H3/b19-18+ SNNMVOFTYZSZJF-VHEBQXMUSA-N CHEMBL1089641 722436 Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ ZBNARPCCDMHDDV-HVMBLDELSA-N CHEMBL1206040 779991 Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54) ZBNARPCCDMHDDV-UHFFFAOYSA-N CHEMBL149832 348509 Cc1ccccc1OC[C@@H](N)c2ccccc2 InChI=1S/C15H17NO/c1-12-7-5-6-10-15(12)17-11-14(16)13-8-3-2-4-9-13/h2-10,14H,11,16H2,1H3/t14-/m0/s1 LWPPQUIJVVJEKU-AWEZNQCLSA-N CHEMBL151586 348838 Cc1ccccc1OC[C@@H](N)c2ccccc2 InChI=1S/C15H17NO/c1-12-7-5-6-10-15(12)17-11-14(16)13-8-3-2-4-9-13/h2-10,14H,11,16H2,1H3/t14-/m1/s1 LWPPQUIJVVJEKU-CQSZACIVSA-N CHEMBL1339793 863677 Cc1ccc(cc1)S(=O)(=O)\N=C\2/C(=O)c3ccccc3C(=C2N4CCN(CC4)c5ccccc5F)O InChI=1S/C27H24FN3O4S/c1-18-10-12-19(13-11-18)36(34,35)29-24-25(27(33)21-7-3-2-6-20(21)26(24)32)31-16-14-30(15-17-31)23-9-5-4-8-22(23)28/h2-13,33H,14-17H2,1H3 QVYYQFYJIFIJPF-UHFFFAOYSA-N CHEMBL1722231 1202962 Cc1ccc(cc1)S(=O)(=O)\N=C\2/C(=O)c3ccccc3C(=C2N4CCN(CC4)c5ccccc5F)O InChI=1S/C27H24FN3O4S/c1-18-10-12-19(13-11-18)36(34,35)29-24-25(27(33)21-7-3-2-6-20(21)26(24)32)31-16-14-30(15-17-31)23-9-5-4-8-22(23)28/h2-13,33H,14-17H2,1H3/b29-24- QVYYQFYJIFIJPF-OLFWJLLRSA-N CHEMBL1428068 951952 Cc1ccc(cc1)S(=O)(=O)\N=C(\Sc2ccccc2C(=O)O)/c3ccccc3 InChI=1S/C21H17NO4S2/c1-15-11-13-17(14-12-15)28(25,26)22-20(16-7-3-2-4-8-16)27-19-10-6-5-9-18(19)21(23)24/h2-14H,1H3,(H,23,24) HSPPBCOQOOMBEU-UHFFFAOYSA-N CHEMBL1865061 1305632 Cc1ccc(cc1)S(=O)(=O)\N=C(\Sc2ccccc2C(=O)O)/c3ccccc3 InChI=1S/C21H17NO4S2/c1-15-11-13-17(14-12-15)28(25,26)22-20(16-7-3-2-4-8-16)27-19-10-6-5-9-18(19)21(23)24/h2-14H,1H3,(H,23,24)/b22-20+ HSPPBCOQOOMBEU-LSDHQDQOSA-N CHEMBL1417913 941797 Cc1ccc(c(C)c1)n2c(C)cc(\C=N\Nc3ccc(cn3)[N+](=O)[O-])c2C InChI=1S/C20H21N5O2/c1-13-5-7-19(14(2)9-13)24-15(3)10-17(16(24)4)11-22-23-20-8-6-18(12-21-20)25(26)27/h5-12H,1-4H3,(H,21,23) KKDUOESRYWDKQM-UHFFFAOYSA-N CHEMBL1736171 1216902 Cc1ccc(c(C)c1)n2c(C)cc(\C=N\Nc3ccc(cn3)[N+](=O)[O-])c2C InChI=1S/C20H21N5O2/c1-13-5-7-19(14(2)9-13)24-15(3)10-17(16(24)4)11-22-23-20-8-6-18(12-21-20)25(26)27/h5-12H,1-4H3,(H,21,23)/b22-11+ KKDUOESRYWDKQM-SSDVNMTOSA-N CHEMBL485699 623487 Cc1cccc(C)c1N2CN3CCC[C@@H]3C2=O InChI=1S/C14H18N2O/c1-10-5-3-6-11(2)13(10)16-9-15-8-4-7-12(15)14(16)17/h3,5-6,12H,4,7-9H2,1-2H3/t12-/m0/s1 GKUMGUUVSHJTIU-LBPRGKRZSA-N CHEMBL501346 623486 Cc1cccc(C)c1N2CN3CCC[C@@H]3C2=O InChI=1S/C14H18N2O/c1-10-5-3-6-11(2)13(10)16-9-15-8-4-7-12(15)14(16)17/h3,5-6,12H,4,7-9H2,1-2H3/t12-/m1/s1 GKUMGUUVSHJTIU-GFCCVEGCSA-N CHEMBL473499 624367 Cc1cccc(C)c1NC(=O)[C@H]2CCCN2 InChI=1S/C13H18N2O/c1-9-5-3-6-10(2)12(9)15-13(16)11-7-4-8-14-11/h3,5-6,11,14H,4,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1 ZPLMCERXQHDONG-NSHDSACASA-N CHEMBL502686 624366 Cc1cccc(C)c1NC(=O)[C@H]2CCCN2 InChI=1S/C13H18N2O/c1-9-5-3-6-10(2)12(9)15-13(16)11-7-4-8-14-11/h3,5-6,11,14H,4,7-8H2,1-2H3,(H,15,16)/t11-/m1/s1 ZPLMCERXQHDONG-LLVKDONJSA-N CHEMBL485003 623431 Cc1cccc(C)c1NC(=O)[C@H]2CCCN2Cc3ccccc3 InChI=1S/C20H24N2O/c1-15-8-6-9-16(2)19(15)21-20(23)18-12-7-13-22(18)14-17-10-4-3-5-11-17/h3-6,8-11,18H,7,12-14H2,1-2H3,(H,21,23)/t18-/m0/s1 NXEXWPLVLDOYDR-SFHVURJKSA-N CHEMBL519199 623430 Cc1cccc(C)c1NC(=O)[C@H]2CCCN2Cc3ccccc3 InChI=1S/C20H24N2O/c1-15-8-6-9-16(2)19(15)21-20(23)18-12-7-13-22(18)14-17-10-4-3-5-11-17/h3-6,8-11,18H,7,12-14H2,1-2H3,(H,21,23)/t18-/m1/s1 NXEXWPLVLDOYDR-GOSISDBHSA-N CHEMBL485004 623432 Cc1cccc(C)c1NC(=O)[C@H]2CCN(Cc3ccccc3)C2 InChI=1S/C20H24N2O/c1-15-7-6-8-16(2)19(15)21-20(23)18-11-12-22(14-18)13-17-9-4-3-5-10-17/h3-10,18H,11-14H2,1-2H3,(H,21,23)/t18-/m1/s1 ISTWCTAZPPLWBK-GOSISDBHSA-N CHEMBL486721 623485 Cc1cccc(C)c1NC(=O)[C@H]2CCN(Cc3ccccc3)C2 InChI=1S/C20H24N2O/c1-15-7-6-8-16(2)19(15)21-20(23)18-11-12-22(14-18)13-17-9-4-3-5-10-17/h3-10,18H,11-14H2,1-2H3,(H,21,23)/t18-/m0/s1 ISTWCTAZPPLWBK-SFHVURJKSA-N CHEMBL151557 348807 Cc1cccc(C)c1OC[C@@H](N)c2ccccc2 InChI=1S/C16H19NO/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m0/s1 JOWUPKGSTQTEBZ-HNNXBMFYSA-N CHEMBL347767 348806 Cc1cccc(C)c1OC[C@@H](N)c2ccccc2 InChI=1S/C16H19NO/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m1/s1 JOWUPKGSTQTEBZ-OAHLLOKOSA-N CHEMBL487338 623541 Cc1cccc(C)c1OC[C@@H](N)Cc2ccccc2 InChI=1S/C17H21NO/c1-13-7-6-8-14(2)17(13)19-12-16(18)11-15-9-4-3-5-10-15/h3-10,16H,11-12,18H2,1-2H3/t16-/m1/s1 ZAEMMWJTFWLIMU-MRXNPFEDSA-N CHEMBL487339 623542 Cc1cccc(C)c1OC[C@@H](N)Cc2ccccc2 InChI=1S/C17H21NO/c1-13-7-6-8-14(2)17(13)19-12-16(18)11-15-9-4-3-5-10-15/h3-10,16H,11-12,18H2,1-2H3/t16-/m0/s1 ZAEMMWJTFWLIMU-INIZCTEOSA-N CHEMBL552389 660043 Cc1cccc(C)c1OC[C@H](O)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C23H27ClF3NO3/c1-15-4-3-5-16(2)21(15)31-14-18(29)13-28-10-8-22(30,9-11-28)17-6-7-20(24)19(12-17)23(25,26)27/h3-7,12,18,29-30H,8-11,13-14H2,1-2H3/t18-/m1/s1 NFPOOECEWLXAAQ-GOSISDBHSA-N CHEMBL560709 656528 Cc1cccc(C)c1OC[C@H](O)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C23H27ClF3NO3/c1-15-4-3-5-16(2)21(15)31-14-18(29)13-28-10-8-22(30,9-11-28)17-6-7-20(24)19(12-17)23(25,26)27/h3-7,12,18,29-30H,8-11,13-14H2,1-2H3/t18-/m0/s1 NFPOOECEWLXAAQ-SFHVURJKSA-N CHEMBL452986 623663 Cc1cccc(C)c1SC[C@@H](N)c2ccccc2 InChI=1S/C16H19NS/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m1/s1 GYWGQEQEHSQUQC-OAHLLOKOSA-N CHEMBL483784 623662 Cc1cccc(C)c1SC[C@@H](N)c2ccccc2 InChI=1S/C16H19NS/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m0/s1 GYWGQEQEHSQUQC-HNNXBMFYSA-N CHEMBL1502250 1026134 CC1CCC\C=C\C2CC(O)CC2C(O)\C=C/C(=O)O1 InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3 KQNZDYYTLMIZCT-UHFFFAOYSA-N CHEMBL1882087 1322658 CC1CCC\C=C\C2CC(O)CC2C(O)\C=C/C(=O)O1 InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7- KQNZDYYTLMIZCT-AQXDOAQYSA-N CHEMBL1814636 1269681 Cc1cc(C)cc(CC2SC(=O)NC2=O)c1 InChI=1S/C12H13NO2S/c1-7-3-8(2)5-9(4-7)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15) HCBNBUGGNLNUTK-UHFFFAOYSA-N CHEMBL1823803 1273897 Cc1cc(C)cc(CC2SC(=O)NC2=O)c1 InChI=1S/C12H13NO2S/c1-7-3-8(2)5-9(4-7)6-10-11(14)13-12(15)16-10/h3-5,10H,6H2,1-2H3,(H,13,14,15) HCBNBUGGNLNUTK-UHFFFAOYSA-N CHEMBL599008 703940 C\C\1=C/CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C[C@@H]3[C@@H](C1)OC(=O)C3=C InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16-,17+,18+,20-/m1/s1 HNHDPFYELJZTEZ-CVWJOJEISA-N CHEMBL599219 704030 C\C\1=C/CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C[C@@H]3[C@@H](C1)OC(=O)C3=C InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16+,17+,18+,20-/m1/s1 HNHDPFYELJZTEZ-ADDMBWQFSA-N CHEMBL1728258 1208989 CC1(C)CC(=C\C(=N/c2ccccc2)\C1)O InChI=1S/C14H17NO/c1-14(2)9-12(8-13(16)10-14)15-11-6-4-3-5-7-11/h3-8,16H,9-10H2,1-2H3 YUNGYLAQDUQIMV-UHFFFAOYSA-N CHEMBL301033 192276 CC1(C)CC(=C\C(=N/c2ccccc2)\C1)O InChI=1S/C14H17NO/c1-14(2)9-12(8-13(16)10-14)15-11-6-4-3-5-7-11/h3-8,16H,9-10H2,1-2H3/b15-12+ YUNGYLAQDUQIMV-NTCAYCPXSA-N CHEMBL1440633 964517 Cc1ccc(CCNC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCCC4)O)CC2)cc1 InChI=1S/C25H33N3O3/c1-17-4-6-18(7-5-17)12-13-26-25(31)20-10-8-19(9-11-20)16-27-21-22(24(30)23(21)29)28-14-2-3-15-28/h4-7,19-20,30H,2-3,8-16H2,1H3,(H,26,31) WYXGOVWNSRSBHJ-UHFFFAOYSA-N CHEMBL1906466 1347037 Cc1ccc(CCNC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCCC4)O)CC2)cc1 InChI=1S/C25H33N3O3/c1-17-4-6-18(7-5-17)12-13-26-25(31)20-10-8-19(9-11-20)16-27-21-22(24(30)23(21)29)28-14-2-3-15-28/h4-7,19-20,30H,2-3,8-16H2,1H3,(H,26,31)/b27-21+ WYXGOVWNSRSBHJ-SZXQPVLSSA-N CHEMBL451130 622664 Cc1cccc(n1)C(=O)N2[C@H](C3=C(CC(C)(C)CS3(=O)=O)Nc4c(O)cccc24)c5ccc(OCc6ccccc6)cc5F InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m1/s1 CLEOWFBQYYBWRR-WJOKGBTCSA-N CHEMBL499826 622665 Cc1cccc(n1)C(=O)N2[C@H](C3=C(CC(C)(C)CS3(=O)=O)Nc4c(O)cccc24)c5ccc(OCc6ccccc6)cc5F InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1 CLEOWFBQYYBWRR-HKBQPEDESA-N CHEMBL1385445 909329 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3cccc(c3)C(F)(F)F InChI=1S/C19H14F3N3O2/c1-12-5-6-14(10-23-12)18(26)25-24-11-16-7-8-17(27-16)13-3-2-4-15(9-13)19(20,21)22/h2-11H,1H3,(H,25,26) QATLAOQMVQMMNA-UHFFFAOYSA-N CHEMBL484744 614684 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3cccc(c3)C(F)(F)F InChI=1S/C19H14F3N3O2/c1-12-5-6-14(10-23-12)18(26)25-24-11-16-7-8-17(27-16)13-3-2-4-15(9-13)19(20,21)22/h2-11H,1H3,(H,25,26)/b24-11+ QATLAOQMVQMMNA-BHGWPJFGSA-N CHEMBL1345348 869232 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3cccc(Cl)c3 InChI=1S/C18H14ClN3O2/c1-12-5-6-14(10-20-12)18(23)22-21-11-16-7-8-17(24-16)13-3-2-4-15(19)9-13/h2-11H,1H3,(H,22,23) IKOGHFWBOWBGFE-UHFFFAOYSA-N CHEMBL483582 614751 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3cccc(Cl)c3 InChI=1S/C18H14ClN3O2/c1-12-5-6-14(10-20-12)18(23)22-21-11-16-7-8-17(24-16)13-3-2-4-15(19)9-13/h2-11H,1H3,(H,22,23)/b21-11+ IKOGHFWBOWBGFE-SRZZPIQSSA-N CHEMBL1411604 935488 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3ccc(Cl)cc3 InChI=1S/C18H14ClN3O2/c1-12-2-3-14(10-20-12)18(23)22-21-11-16-8-9-17(24-16)13-4-6-15(19)7-5-13/h2-11H,1H3,(H,22,23) ZOCLPLNPEGTHPV-UHFFFAOYSA-N CHEMBL485603 614750 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3ccc(Cl)cc3 InChI=1S/C18H14ClN3O2/c1-12-2-3-14(10-20-12)18(23)22-21-11-16-8-9-17(24-16)13-4-6-15(19)7-5-13/h2-11H,1H3,(H,22,23)/b21-11+ ZOCLPLNPEGTHPV-SRZZPIQSSA-N CHEMBL1494229 1018113 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3ccc(Cl)c(Cl)c3 InChI=1S/C18H13Cl2N3O2/c1-11-2-3-13(9-21-11)18(24)23-22-10-14-5-7-17(25-14)12-4-6-15(19)16(20)8-12/h2-10H,1H3,(H,23,24) TWOILHVVKFJWAD-UHFFFAOYSA-N CHEMBL483600 614819 Cc1ccc(cn1)C(=O)N\N=C\c2oc(cc2)c3ccc(Cl)c(Cl)c3 InChI=1S/C18H13Cl2N3O2/c1-11-2-3-13(9-21-11)18(24)23-22-10-14-5-7-17(25-14)12-4-6-15(19)16(20)8-12/h2-10H,1H3,(H,23,24)/b22-10+ TWOILHVVKFJWAD-LSHDLFTRSA-N CHEMBL557292 667200 Cc1ccc(CN2[C@H](Cc3ccccc3)CN(CC2=O)C(=O)c4oc5ccccc5c4)cc1 InChI=1S/C28H26N2O3/c1-20-11-13-22(14-12-20)17-30-24(15-21-7-3-2-4-8-21)18-29(19-27(30)31)28(32)26-16-23-9-5-6-10-25(23)33-26/h2-14,16,24H,15,17-19H2,1H3/t24-/m1/s1 AUWNHKXYVROESW-XMMPIXPASA-N CHEMBL564725 663571 Cc1ccc(CN2[C@H](Cc3ccccc3)CN(CC2=O)C(=O)c4oc5ccccc5c4)cc1 InChI=1S/C28H26N2O3/c1-20-11-13-22(14-12-20)17-30-24(15-21-7-3-2-4-8-21)18-29(19-27(30)31)28(32)26-16-23-9-5-6-10-25(23)33-26/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1 AUWNHKXYVROESW-DEOSSOPVSA-N CHEMBL1417481 941365 Cc1cc(C)c(\N=C\2/CCCN2Cc3ccccc3)c(c1)C#N InChI=1S/C20H21N3/c1-15-11-16(2)20(18(12-15)13-21)22-19-9-6-10-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,14H2,1-2H3/b22-19+ GXANNVSIWMCUOM-ZBJSNUHESA-N CHEMBL1453759 977643 Cc1cc(C)c(\N=C\2/CCCN2Cc3ccccc3)c(c1)C#N InChI=1S/C20H21N3/c1-15-11-16(2)20(18(12-15)13-21)22-19-9-6-10-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,14H2,1-2H3 GXANNVSIWMCUOM-UHFFFAOYSA-N CHEMBL1417650 941534 Cc1cccc(Nc2nnc(SC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O)s2)c1 InChI=1S/C20H16N6OS2/c1-12-5-4-6-13(9-12)22-19-25-26-20(29-19)28-11-17(27)14(10-21)18-23-15-7-2-3-8-16(15)24-18/h2-9,27H,11H2,1H3,(H,22,25)(H,23,24)/b17-14- XLLKWXDNHXIBGQ-VKAVYKQESA-N CHEMBL1867154 1307725 Cc1cccc(Nc2nnc(SC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O)s2)c1 InChI=1S/C20H16N6OS2/c1-12-5-4-6-13(9-12)22-19-25-26-20(29-19)28-11-17(27)14(10-21)18-23-15-7-2-3-8-16(15)24-18/h2-9,27H,11H2,1H3,(H,22,25)(H,23,24) XLLKWXDNHXIBGQ-UHFFFAOYSA-N CHEMBL541013 667624 CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]3(CO)[C@H](O)C[C@]4(C)C(=CC[C@H]5[C@]6(C)CC[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]45C)[C@H]3C1 InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39+,41+,42+,45+,46-,47-,48+/m1/s1 GRNFGBBADZIGAQ-FECVKQHTSA-N CHEMBL557563 667623 CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]3(CO)[C@H](O)C[C@]4(C)C(=CC[C@H]5[C@]6(C)CC[C@@H](O[C@H]7OC[C@@H](O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]45C)[C@H]3C1 InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39+,41-,42+,45+,46-,47-,48+/m1/s1 GRNFGBBADZIGAQ-QHYZPUIDSA-N CHEMBL148925 348757 Cc1cc(Cl)ccc1OC[C@@H](N)c2ccccc2 InChI=1S/C15H16ClNO/c1-11-9-13(16)7-8-15(11)18-10-14(17)12-5-3-2-4-6-12/h2-9,14H,10,17H2,1H3/t14-/m1/s1 JZZKJJMWSITZMV-CQSZACIVSA-N CHEMBL424515 348760 Cc1cc(Cl)ccc1OC[C@@H](N)c2ccccc2 InChI=1S/C15H16ClNO/c1-11-9-13(16)7-8-15(11)18-10-14(17)12-5-3-2-4-6-12/h2-9,14H,10,17H2,1H3/t14-/m0/s1 JZZKJJMWSITZMV-AWEZNQCLSA-N CHEMBL147168 348840 Cc1cc(Cl)cc(C)c1OC[C@@H](N)c2ccccc2 InChI=1S/C16H18ClNO/c1-11-8-14(17)9-12(2)16(11)19-10-15(18)13-6-4-3-5-7-13/h3-9,15H,10,18H2,1-2H3/t15-/m1/s1 CBPCNTPWANLULL-OAHLLOKOSA-N CHEMBL356399 348510 Cc1cc(Cl)cc(C)c1OC[C@@H](N)c2ccccc2 InChI=1S/C16H18ClNO/c1-11-8-14(17)9-12(2)16(11)19-10-15(18)13-6-4-3-5-7-13/h3-9,15H,10,18H2,1-2H3/t15-/m0/s1 CBPCNTPWANLULL-HNNXBMFYSA-N CHEMBL338337 310969 Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c4ccccc4)CC2)c(C)c1 InChI=1S/C22H28N2/c1-17-8-9-22(18(2)14-17)24-12-10-23(11-13-24)16-20-15-21(20)19-6-4-3-5-7-19/h3-9,14,20-21H,10-13,15-16H2,1-2H3/t20-,21-/m1/s1 PQFHVDFLICEIKC-NHCUHLMSSA-N CHEMBL492033 591853 Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c4ccccc4)CC2)c(C)c1 InChI=1S/C22H28N2/c1-17-8-9-22(18(2)14-17)24-12-10-23(11-13-24)16-20-15-21(20)19-6-4-3-5-7-19/h3-9,14,20-21H,10-13,15-16H2,1-2H3/t20-,21+/m0/s1 PQFHVDFLICEIKC-LEWJYISDSA-N CHEMBL523993 591852 Cc1ccc(N2CCN(C[C@H]3C[C@@H]3c4ccccc4)CC2)c(C)c1 InChI=1S/C22H28N2/c1-17-8-9-22(18(2)14-17)24-12-10-23(11-13-24)16-20-15-21(20)19-6-4-3-5-7-19/h3-9,14,20-21H,10-13,15-16H2,1-2H3/t20-,21+/m1/s1 PQFHVDFLICEIKC-RTWAWAEBSA-N CHEMBL1459884 983768 Cc1ccc(Nc2nnc(SC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O)s2)c(C)c1 InChI=1S/C21H18N6OS2/c1-12-7-8-15(13(2)9-12)25-20-26-27-21(30-20)29-11-18(28)14(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,28H,11H2,1-2H3,(H,23,24)(H,25,26)/b18-14- LYTQAQGSAFPSPH-JXAWBTAJSA-N CHEMBL1896719 1337290 Cc1ccc(Nc2nnc(SC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O)s2)c(C)c1 InChI=1S/C21H18N6OS2/c1-12-7-8-15(13(2)9-12)25-20-26-27-21(30-20)29-11-18(28)14(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,28H,11H2,1-2H3,(H,23,24)(H,25,26) LYTQAQGSAFPSPH-UHFFFAOYSA-N CHEMBL1741497 1220383 Cc1ccc(N)cc1.OS(=O)(=O)\C(=C/c2ccccc2)\c3ccccc3 InChI=1S/C14H12O3S.C7H9N/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-6-2-4-7(8)5-3-6/h1-11H,(H,15,16,17);2-5H,8H2,1H3/b14-11-; HVOIJEDWGMIDLA-IRIIKGHASA-N CHEMBL1866867 1307438 Cc1ccc(N)cc1.OS(=O)(=O)\C(=C/c2ccccc2)\c3ccccc3 InChI=1S/C14H12O3S.C7H9N/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-6-2-4-7(8)5-3-6/h1-11H,(H,15,16,17);2-5H,8H2,1H3 HVOIJEDWGMIDLA-UHFFFAOYSA-N CHEMBL1343979 867863 Cc1ccc(\N=C\c2cccc(O)c2O)c(C)c1 InChI=1S/C15H15NO2/c1-10-6-7-13(11(2)8-10)16-9-12-4-3-5-14(17)15(12)18/h3-9,17-18H,1-2H3 REONECMWKZYBTN-UHFFFAOYSA-N CHEMBL1708832 1189563 Cc1ccc(\N=C\c2cccc(O)c2O)c(C)c1 InChI=1S/C15H15NO2/c1-10-6-7-13(11(2)8-10)16-9-12-4-3-5-14(17)15(12)18/h3-9,17-18H,1-2H3/b16-9+ REONECMWKZYBTN-CXUHLZMHSA-N CHEMBL1801799 1262877 Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1 InChI=1S/C14H11Cl2NO2/c1-8-2-4-10(5-3-8)17-14(19)11-6-9(15)7-12(16)13(11)18/h2-7,18H,1H3,(H,17,19) BRMGEEGAOHIXQF-UHFFFAOYSA-N CHEMBL1814054 1269093 Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1 InChI=1S/C14H11Cl2NO2/c1-8-2-4-10(5-3-8)17-14(19)11-6-9(15)7-12(16)13(11)18/h2-7,18H,1H3,(H,17,19) BRMGEEGAOHIXQF-UHFFFAOYSA-N CHEMBL1576842 1100726 Cc1ccc(NC(=O)CCC(=O)N\N=C\c2occc2)c(C)c1 InChI=1S/C17H19N3O3/c1-12-5-6-15(13(2)10-12)19-16(21)7-8-17(22)20-18-11-14-4-3-9-23-14/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22) CSEQFIHKUHSYPC-UHFFFAOYSA-N CHEMBL1794232 1257863 Cc1ccc(NC(=O)CCC(=O)N\N=C\c2occc2)c(C)c1 InChI=1S/C17H19N3O3/c1-12-5-6-15(13(2)10-12)19-16(21)7-8-17(22)20-18-11-14-4-3-9-23-14/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22)/b18-11+ CSEQFIHKUHSYPC-WOJGMQOQSA-N CHEMBL1552445 1076329 Cc1ccc(NC(=O)CCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-])cc1C InChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)/b18-10+ UKQWTRJZFLXIQL-VCHYOVAHSA-N CHEMBL1557480 1081364 Cc1ccc(NC(=O)CCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-])cc1C InChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23) UKQWTRJZFLXIQL-UHFFFAOYSA-N CHEMBL1478060 1001944 Cc1ccc(NC(=O)COc2ccc(\C=N\NC(=O)CSCc3ccccc3)cc2)cc1 InChI=1S/C25H25N3O3S/c1-19-7-11-22(12-8-19)27-24(29)16-31-23-13-9-20(10-14-23)15-26-28-25(30)18-32-17-21-5-3-2-4-6-21/h2-15H,16-18H2,1H3,(H,27,29)(H,28,30) IURIYGYZZMSJTF-UHFFFAOYSA-N CHEMBL1711538 1192269 Cc1ccc(NC(=O)COc2ccc(\C=N\NC(=O)CSCc3ccccc3)cc2)cc1 InChI=1S/C25H25N3O3S/c1-19-7-11-22(12-8-19)27-24(29)16-31-23-13-9-20(10-14-23)15-26-28-25(30)18-32-17-21-5-3-2-4-6-21/h2-15H,16-18H2,1H3,(H,27,29)(H,28,30)/b26-15+ IURIYGYZZMSJTF-CVKSISIWSA-N CHEMBL1489538 1013422 Cc1ccc(NC(=O)O\N=C\c2c(C)nn(c2C)C(C)(C)C)cc1Cl InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24) JPPNUBCWRNRWHB-UHFFFAOYSA-N CHEMBL1900850 1341421 Cc1ccc(NC(=O)O\N=C\c2c(C)nn(c2C)C(C)(C)C)cc1Cl InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)/b20-10+ JPPNUBCWRNRWHB-KEBDBYFISA-N CHEMBL1330556 854440 Cc1cc(\C=N\n2cnnc2)c(C)n1c3ccc(OCc4ccc(Cl)cc4Cl)cc3 InChI=1S/C22H19Cl2N5O/c1-15-9-18(11-27-28-13-25-26-14-28)16(2)29(15)20-5-7-21(8-6-20)30-12-17-3-4-19(23)10-22(17)24/h3-11,13-14H,12H2,1-2H3/b27-11+ YYOIKJDQMGWVTK-LUOAPIJWSA-N CHEMBL1375159 899043 Cc1cc(\C=N\n2cnnc2)c(C)n1c3ccc(OCc4ccc(Cl)cc4Cl)cc3 InChI=1S/C22H19Cl2N5O/c1-15-9-18(11-27-28-13-25-26-14-28)16(2)29(15)20-5-7-21(8-6-20)30-12-17-3-4-19(23)10-22(17)24/h3-11,13-14H,12H2,1-2H3 YYOIKJDQMGWVTK-UHFFFAOYSA-N CHEMBL1321585 845469 Cc1cc(\C=N\Nc2ccc(cn2)[N+](=O)[O-])c(C)n1c3cccc(C(=O)O)c3C InChI=1S/C20H19N5O4/c1-12-9-15(10-22-23-19-8-7-16(11-21-19)25(28)29)14(3)24(12)18-6-4-5-17(13(18)2)20(26)27/h4-11H,1-3H3,(H,21,23)(H,26,27) SMYYOGPOSZLIIW-UHFFFAOYSA-N CHEMBL213017 456291 Cc1cc(\C=N\Nc2ccc(cn2)[N+](=O)[O-])c(C)n1c3cccc(C(=O)O)c3C InChI=1S/C20H19N5O4/c1-12-9-15(10-22-23-19-8-7-16(11-21-19)25(28)29)14(3)24(12)18-6-4-5-17(13(18)2)20(26)27/h4-11H,1-3H3,(H,21,23)(H,26,27)/b22-10+ SMYYOGPOSZLIIW-LSHDLFTRSA-N CHEMBL1437962 961846 Cc1ccc(N=Nc2ccc(N)cc2C)c(c1)S(=O)(=O)N InChI=1S/C14H16N4O2S/c1-9-3-5-13(14(7-9)21(16,19)20)18-17-12-6-4-11(15)8-10(12)2/h3-8H,15H2,1-2H3,(H2,16,19,20) UFCBDPKSFCONKF-UHFFFAOYSA-N CHEMBL1475360 999244 Cc1ccc(N=Nc2ccc(N)cc2C)c(c1)S(=O)(=O)N InChI=1S/C14H16N4O2S/c1-9-3-5-13(14(7-9)21(16,19)20)18-17-12-6-4-11(15)8-10(12)2/h3-8H,15H2,1-2H3,(H2,16,19,20)/b18-17- UFCBDPKSFCONKF-ZCXUNETKSA-N CHEMBL1562939 1086823 Cc1ccc(NS(=O)(=O)c2cc(ccc2N\N=C\c3sc(nc3c4ccccc4)N5CCOCC5)[N+](=O)[O-])c(C)c1 InChI=1S/C28H28N6O5S2/c1-19-8-10-23(20(2)16-19)32-41(37,38)26-17-22(34(35)36)9-11-24(26)31-29-18-25-27(21-6-4-3-5-7-21)30-28(40-25)33-12-14-39-15-13-33/h3-11,16-18,31-32H,12-15H2,1-2H3 CZKRYECEOUCFGM-UHFFFAOYSA-N CHEMBL1898721 1339292 Cc1ccc(NS(=O)(=O)c2cc(ccc2N\N=C\c3sc(nc3c4ccccc4)N5CCOCC5)[N+](=O)[O-])c(C)c1 InChI=1S/C28H28N6O5S2/c1-19-8-10-23(20(2)16-19)32-41(37,38)26-17-22(34(35)36)9-11-24(26)31-29-18-25-27(21-6-4-3-5-7-21)30-28(40-25)33-12-14-39-15-13-33/h3-11,16-18,31-32H,12-15H2,1-2H3/b29-18+ CZKRYECEOUCFGM-RDRPBHBLSA-N CHEMBL508721 556145 Cc1cc(COc2ccc(cc2)S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)c4ccccc4n1 InChI=1S/C27H29N3O6S/c1-19-14-21(26-4-2-3-5-27(26)28-19)16-36-24-10-12-25(13-11-24)37(34,35)17-23(30(33)18-31)15-20-6-8-22(29-32)9-7-20/h2-5,10-15,18,23,32-33H,6-9,16-17H2,1H3/b20-15-,29-22+ CDDCBQKBUFNWAE-GTEFVVOPSA-N CHEMBL99995 261113 Cc1cc(COc2ccc(cc2)S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)c4ccccc4n1 InChI=1S/C27H29N3O6S/c1-19-14-21(26-4-2-3-5-27(26)28-19)16-36-24-10-12-25(13-11-24)37(34,35)17-23(30(33)18-31)15-20-6-8-22(29-32)9-7-20/h2-5,10-15,18,23,32-33H,6-9,16-17H2,1H3/b20-15-,29-22- CDDCBQKBUFNWAE-NTBLAEGASA-N CHEMBL1565818 1089702 Cc1ccc(OC2C(O)COC2\C=C\C#Cc3ccc(cc3)C(C)(C)C)cc1 InChI=1S/C25H28O3/c1-18-9-15-21(16-10-18)28-24-22(26)17-27-23(24)8-6-5-7-19-11-13-20(14-12-19)25(2,3)4/h6,8-16,22-24,26H,17H2,1-4H3/b8-6+ KGRHYZRZPIYURN-SOFGYWHQSA-N CHEMBL1904161 1344732 Cc1ccc(OC2C(O)COC2\C=C\C#Cc3ccc(cc3)C(C)(C)C)cc1 InChI=1S/C25H28O3/c1-18-9-15-21(16-10-18)28-24-22(26)17-27-23(24)8-6-5-7-19-11-13-20(14-12-19)25(2,3)4/h6,8-16,22-24,26H,17H2,1-4H3 KGRHYZRZPIYURN-UHFFFAOYSA-N CHEMBL1427311 951195 Cc1ccc(O)c(N=Nc2ccccc2)n1 InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3 LOCPVWIREQIGNQ-UHFFFAOYSA-N CHEMBL405358 528786 Cc1ccc(O)c(N=Nc2ccccc2)n1 InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3/b15-14- LOCPVWIREQIGNQ-PFONDFGASA-N CHEMBL88553 243808 Cc1ccc(O)c(N=Nc2ccccc2)n1 InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3/b15-14+ LOCPVWIREQIGNQ-CCEZHUSRSA-N CHEMBL1513325 1037209 Cc1ccc(s1)c2cc([nH]n2)C(=O)N\N=C\c3c(C)nn(c3C)c4ccccc4 InChI=1S/C21H20N6OS/c1-13-9-10-20(29-13)18-11-19(24-23-18)21(28)25-22-12-17-14(2)26-27(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)(H,25,28)/b22-12+ HVDQUMCITXTNSA-WSDLNYQXSA-N CHEMBL1588510 1112394 Cc1ccc(s1)c2cc([nH]n2)C(=O)N\N=C\c3c(C)nn(c3C)c4ccccc4 InChI=1S/C21H20N6OS/c1-13-9-10-20(29-13)18-11-19(24-23-18)21(28)25-22-12-17-14(2)26-27(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,23,24)(H,25,28) HVDQUMCITXTNSA-UHFFFAOYSA-N CHEMBL1602351 1126235 Cc1ccc(SCc2c(nnn2c3nonc3N)C(=O)N\N=C\c4ccccc4)cc1 InChI=1S/C20H18N8O2S/c1-13-7-9-15(10-8-13)31-12-16-17(23-27-28(16)19-18(21)25-30-26-19)20(29)24-22-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,25)(H,24,29) QERPLXGPAAXKLD-UHFFFAOYSA-N CHEMBL1903762 1344333 Cc1ccc(SCc2c(nnn2c3nonc3N)C(=O)N\N=C\c4ccccc4)cc1 InChI=1S/C20H18N8O2S/c1-13-7-9-15(10-8-13)31-12-16-17(23-27-28(16)19-18(21)25-30-26-19)20(29)24-22-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,25)(H,24,29)/b22-11+ QERPLXGPAAXKLD-SSDVNMTOSA-N CHEMBL1420541 944425 Cc1ccc(S\C(=N\S(=O)(=O)c2ccc(Cl)cc2)\c3ccccc3)cc1 InChI=1S/C20H16ClNO2S2/c1-15-7-11-18(12-8-15)25-20(16-5-3-2-4-6-16)22-26(23,24)19-13-9-17(21)10-14-19/h2-14H,1H3 ZZXPUJBAUVDSRS-UHFFFAOYSA-N CHEMBL1903441 1344012 Cc1ccc(S\C(=N\S(=O)(=O)c2ccc(Cl)cc2)\c3ccccc3)cc1 InChI=1S/C20H16ClNO2S2/c1-15-7-11-18(12-8-15)25-20(16-5-3-2-4-6-16)22-26(23,24)19-13-9-17(21)10-14-19/h2-14H,1H3/b22-20+ ZZXPUJBAUVDSRS-LSDHQDQOSA-N CHEMBL1530202 1054086 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10?/m1/s1 DSSYKIVIOFKYAU-PVSHWOEXSA-N CHEMBL504760 545067 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 DSSYKIVIOFKYAU-XCBNKYQSSA-N CHEMBL606648 709405 CC1(C)[C@H]([C@@H](O)C[C@H]2[C@H](O)CCCN12)N3C=Nc4ccccc4C3=O InChI=1S/C19H25N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-17,23-24H,5,8-10H2,1-2H3/t14-,15+,16-,17+/m1/s1 CTAIXJFLHBHSCR-TWMKSMIVSA-N CHEMBL606712 709406 CC1(C)[C@H]([C@@H](O)C[C@H]2[C@H](O)CCCN12)N3C=Nc4ccccc4C3=O InChI=1S/C19H25N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-17,23-24H,5,8-10H2,1-2H3/t14-,15+,16+,17+/m1/s1 CTAIXJFLHBHSCR-QZWWFDLISA-N CHEMBL606714 709408 CC1(C)[C@H]([C@@H](O)C[C@H]2[C@H](O)CCCN12)N3C=Nc4ccccc4C3=O InChI=1S/C19H25N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-17,23-24H,5,8-10H2,1-2H3/t14-,15-,16+,17+/m0/s1 CTAIXJFLHBHSCR-MWDXBVQZSA-N CHEMBL606774 709412 CC1(C)[C@H]([C@@H](O)C[C@H]2[C@H](O)CCCN12)N3C=Nc4ccccc4C3=O InChI=1S/C19H25N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-17,23-24H,5,8-10H2,1-2H3/t14-,15-,16-,17+/m0/s1 CTAIXJFLHBHSCR-LUKYLMHMSA-N CHEMBL107040 276052 CC1(C)[C@@H](N2C=Nc3ccccc3C2=O)C(=O)C[C@H]4[C@H](O)CCCN14 InChI=1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/t14-,15-,17+/m0/s1 BGGMJBAZWROVFT-YQQAZPJKSA-N CHEMBL110619 276024 CC1(C)[C@@H](N2C=Nc3ccccc3C2=O)C(=O)C[C@H]4[C@H](O)CCCN14 InChI=1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/t14-,15+,17+/m1/s1 BGGMJBAZWROVFT-VYDXJSESSA-N CHEMBL562717 663811 CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@H]4[C@@H](O)[C@]3([C@H](O)C[C@@H]12)C(=O)C4=C InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1 BAXVJERFBZODKZ-BIGDWJEQSA-N CHEMBL564591 665638 CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@H]4[C@@H](O)[C@]3([C@H](O)C[C@@H]12)C(=O)C4=C InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15+,17+,19-,20-/m0/s1 BAXVJERFBZODKZ-IMZDMEOWSA-N CHEMBL1596390 1120274 CC1=C(C(N2C(=N1)S\C(=C/c3occc3)\C2=O)c4oc(C)cc4)C(=O)Nc5ccccc5 InChI=1S/C24H19N3O4S/c1-14-10-11-18(31-14)21-20(22(28)26-16-7-4-3-5-8-16)15(2)25-24-27(21)23(29)19(32-24)13-17-9-6-12-30-17/h3-13,21H,1-2H3,(H,26,28) FLGOPSPVCJCXOH-UHFFFAOYSA-N CHEMBL1706619 1187350 CC1=C(C(N2C(=N1)S\C(=C/c3occc3)\C2=O)c4oc(C)cc4)C(=O)Nc5ccccc5 InChI=1S/C24H19N3O4S/c1-14-10-11-18(31-14)21-20(22(28)26-16-7-4-3-5-8-16)15(2)25-24-27(21)23(29)19(32-24)13-17-9-6-12-30-17/h3-13,21H,1-2H3,(H,26,28)/b19-13- FLGOPSPVCJCXOH-UYRXBGFRSA-N CHEMBL1541325 1065209 CC1=C(C#N)C(=O)N(\N=C\c2cccs2)C(=C1)C InChI=1S/C13H11N3OS/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3 AOQNMWIYQMEJHC-UHFFFAOYSA-N CHEMBL1829041 1275733 CC1=C(C#N)C(=O)N(\N=C\c2cccs2)C(=C1)C InChI=1S/C13H11N3OS/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3/b15-8+ AOQNMWIYQMEJHC-OVCLIPMQSA-N CHEMBL1341039 864923 Cc1cc([nH]n1)c2nnc(S)n2\N=C\C(=C\c3ccccc3)\Br InChI=1S/C15H13BrN6S/c1-10-7-13(19-18-10)14-20-21-15(23)22(14)17-9-12(16)8-11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)(H,21,23)/b12-8-,17-9? CAKDRPOEJDZTHD-DZQWHFOVSA-N CHEMBL1885024 1325595 Cc1cc([nH]n1)c2nnc(S)n2\N=C\C(=C\c3ccccc3)\Br InChI=1S/C15H13BrN6S/c1-10-7-13(19-18-10)14-20-21-15(23)22(14)17-9-12(16)8-11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)(H,21,23)/b12-8-,17-9+ CAKDRPOEJDZTHD-BXOFLPTQSA-N CHEMBL1602553 1126437 Cc1cc(N=Nc2ccc(C)c(c2)N=Nc3cc(C)c(N)cc3N)c(N)cc1N InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3 SOJKLCSQJMPLCK-UHFFFAOYSA-N CHEMBL1864168 1304739 Cc1cc(N=Nc2ccc(C)c(c2)N=Nc3cc(C)c(N)cc3N)c(N)cc1N InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3/b28-26+,29-27+ SOJKLCSQJMPLCK-TUUFZWAFSA-N CHEMBL1445884 969768 Cc1cc(N\N=C\c2ccncc2)nc3ccccc13 InChI=1S/C16H14N4/c1-12-10-16(19-15-5-3-2-4-14(12)15)20-18-11-13-6-8-17-9-7-13/h2-11H,1H3,(H,19,20) YHEOEWAPXYGOOW-UHFFFAOYSA-N CHEMBL1771411 1243722 Cc1cc(N\N=C\c2ccncc2)nc3ccccc13 InChI=1S/C16H14N4/c1-12-10-16(19-15-5-3-2-4-14(12)15)20-18-11-13-6-8-17-9-7-13/h2-11H,1H3,(H,19,20)/b18-11+ YHEOEWAPXYGOOW-WOJGMQOQSA-N CHEMBL1705127 1185858 Cc1c(\C=N\NC(=O)c2cccc(F)c2)cnn1C InChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-4-3-5-12(14)6-10/h3-8H,1-2H3,(H,17,19) FVRUNEYNTGSFOV-UHFFFAOYSA-N CHEMBL1713033 1193764 Cc1c(\C=N\NC(=O)c2cccc(F)c2)cnn1C InChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-4-3-5-12(14)6-10/h3-8H,1-2H3,(H,17,19)/b15-7+ FVRUNEYNTGSFOV-VIZOYTHASA-N CHEMBL1544382 1068266 Cc1c(\C=N\NC(=O)c2ccc(F)cc2)cnn1C InChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-3-5-12(14)6-4-10/h3-8H,1-2H3,(H,17,19) MDYBBNNUNVORBS-UHFFFAOYSA-N CHEMBL1700289 1181020 Cc1c(\C=N\NC(=O)c2ccc(F)cc2)cnn1C InChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-3-5-12(14)6-4-10/h3-8H,1-2H3,(H,17,19)/b15-7+ MDYBBNNUNVORBS-VIZOYTHASA-N CHEMBL1602806 1126690 Cc1c(\C=N\NC(=O)c2cccs2)c3ccccc3n1Cc4ccccc4Cl InChI=1S/C22H18ClN3OS/c1-15-18(13-24-25-22(27)21-11-6-12-28-21)17-8-3-5-10-20(17)26(15)14-16-7-2-4-9-19(16)23/h2-13H,14H2,1H3,(H,25,27) DJYBLGYLEGVQNC-UHFFFAOYSA-N CHEMBL1865025 1305596 Cc1c(\C=N\NC(=O)c2cccs2)c3ccccc3n1Cc4ccccc4Cl InChI=1S/C22H18ClN3OS/c1-15-18(13-24-25-22(27)21-11-6-12-28-21)17-8-3-5-10-20(17)26(15)14-16-7-2-4-9-19(16)23/h2-13H,14H2,1H3,(H,25,27)/b24-13+ DJYBLGYLEGVQNC-ZMOGYAJESA-N CHEMBL1866394 1306965 Cc1cc(O)cc(C)c1\C=C\c2cncc(c2)C(=O)N InChI=1S/C16H16N2O2/c1-10-5-14(19)6-11(2)15(10)4-3-12-7-13(16(17)20)9-18-8-12/h3-9,19H,1-2H3,(H2,17,20) WJVCASAEBZAPDS-UHFFFAOYSA-N CHEMBL218088 464146 Cc1cc(O)cc(C)c1\C=C\c2cncc(c2)C(=O)N InChI=1S/C16H16N2O2/c1-10-5-14(19)6-11(2)15(10)4-3-12-7-13(16(17)20)9-18-8-12/h3-9,19H,1-2H3,(H2,17,20)/b4-3+ WJVCASAEBZAPDS-ONEGZZNKSA-N CHEMBL1892946 1333517 Cc1cc(O)cc(C)c1\C=C\c2cncc(c2)C(=O)OC(C)(C)C InChI=1S/C20H23NO3/c1-13-8-17(22)9-14(2)18(13)7-6-15-10-16(12-21-11-15)19(23)24-20(3,4)5/h6-12,22H,1-5H3 TZPMELZXMICXNO-UHFFFAOYSA-N CHEMBL374060 464152 Cc1cc(O)cc(C)c1\C=C\c2cncc(c2)C(=O)OC(C)(C)C InChI=1S/C20H23NO3/c1-13-8-17(22)9-14(2)18(13)7-6-15-10-16(12-21-11-15)19(23)24-20(3,4)5/h6-12,22H,1-5H3/b7-6+ TZPMELZXMICXNO-VOTSOKGWSA-N CHEMBL1554507 1078391 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)\C=C\CO InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3/b4-3+ NXJNWGPNUAVXHT-ONEGZZNKSA-N CHEMBL1883325 1323896 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)\C=C\CO InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3 NXJNWGPNUAVXHT-UHFFFAOYSA-N CHEMBL1485208 1009092 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)\C=C\C(=O)O InChI=1S/C21H16O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-9,22-23H,1-2H3,(H,25,26)/b4-3+ ZJIWQCFXEQSFGR-ONEGZZNKSA-N CHEMBL1719757 1200488 Cc1cc(O)cc(O)c1C(=O)OC2(C)C(=O)C=C3C=C(OC=C3C2=O)\C=C\C(=O)O InChI=1S/C21H16O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-9,22-23H,1-2H3,(H,25,26) ZJIWQCFXEQSFGR-UHFFFAOYSA-N CHEMBL1303291 827175 CC1=CN2C(=O)C(=C(NCc3occc3)N=C2C=C1)\C=N\Cc4occc4 InChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3 KTEXKYBTXXEILD-UHFFFAOYSA-N CHEMBL1898790 1339361 CC1=CN2C(=O)C(=C(NCc3occc3)N=C2C=C1)\C=N\Cc4occc4 InChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3/b21-12+ KTEXKYBTXXEILD-CIAFOILYSA-N CHEMBL1701533 1182264 Cc1cnc(\C=N\NC(=S)N)c2cccc(N)c12 InChI=1S/C12H13N5S/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8/h2-6H,13H2,1H3,(H3,14,17,18) CKVSOKYEBQAXKF-UHFFFAOYSA-N CHEMBL443772 561448 Cc1cnc(\C=N\NC(=S)N)c2cccc(N)c12 InChI=1S/C12H13N5S/c1-7-5-15-10(6-16-17-12(14)18)8-3-2-4-9(13)11(7)8/h2-6H,13H2,1H3,(H3,14,17,18)/b16-6+ CKVSOKYEBQAXKF-OMCISZLKSA-N CHEMBL1795530 1258570 CC1=CN([C@@H]2C=C[C@@]3(CO)C[C@@H]23)C(=O)NC1=O InChI=1S/C12H14N2O3/c1-7-5-14(11(17)13-10(7)16)9-2-3-12(6-15)4-8(9)12/h2-3,5,8-9,15H,4,6H2,1H3,(H,13,16,17)/t8-,9+,12-/m0/s1 QPYQVQQWMIJOQF-SBMIAAHKSA-N CHEMBL1821964 1272040 CC1=CN([C@@H]2C=C[C@@]3(CO)C[C@@H]23)C(=O)NC1=O InChI=1S/C12H14N2O3/c1-7-5-14(11(17)13-10(7)16)9-2-3-12(6-15)4-8(9)12/h2-3,5,8-9,15H,4,6H2,1H3,(H,13,16,17)/t8-,9+,12-/m0/s1 QPYQVQQWMIJOQF-SBMIAAHKSA-N CHEMBL1738875 1217922 CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1 YMSLYTIPSGCZRM-DSPLJNTKSA-N CHEMBL364136 416878 CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17?,18-,20+,24+/m0/s1 YMSLYTIPSGCZRM-ZOCHDAPWSA-N CHEMBL473157 559071 Cc1c(nnn1Cc2ccccc2)C(=O)O[C@@H]3[C@H](O[C@@H]4OC(C)(C)O[C@H]34)[C@H]5COC(C)(C)O5 InChI=1S/C23H29N3O7/c1-13-16(24-25-26(13)11-14-9-7-6-8-10-14)20(27)29-18-17(15-12-28-22(2,3)31-15)30-21-19(18)32-23(4,5)33-21/h6-10,15,17-19,21H,11-12H2,1-5H3/t15-,17-,18+,19-,21-/m1/s1 XCMWMLFQJMACCH-PEVLUNPASA-N CHEMBL474819 559010 Cc1c(nnn1Cc2ccccc2)C(=O)O[C@@H]3[C@H](O[C@@H]4OC(C)(C)O[C@H]34)[C@H]5COC(C)(C)O5 InChI=1S/C23H29N3O7/c1-13-16(24-25-26(13)11-14-9-7-6-8-10-14)20(27)29-18-17(15-12-28-22(2,3)31-15)30-21-19(18)32-23(4,5)33-21/h6-10,15,17-19,21H,11-12H2,1-5H3/t15-,17-,18-,19-,21-/m1/s1 XCMWMLFQJMACCH-POVPESKVSA-N CHEMBL1438699 962583 Cc1c(oc2ccc(Br)cc12)C(=O)OC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O InChI=1S/C21H14BrN3O4/c1-11-13-8-12(22)6-7-18(13)29-19(11)21(27)28-10-17(26)14(9-23)20-24-15-4-2-3-5-16(15)25-20/h2-8,26H,10H2,1H3,(H,24,25)/b17-14- IQSBQFIUCFCSKG-VKAVYKQESA-N CHEMBL1894479 1335050 Cc1c(oc2ccc(Br)cc12)C(=O)OC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O InChI=1S/C21H14BrN3O4/c1-11-13-8-12(22)6-7-18(13)29-19(11)21(27)28-10-17(26)14(9-23)20-24-15-4-2-3-5-16(15)25-20/h2-8,26H,10H2,1H3,(H,24,25) IQSBQFIUCFCSKG-UHFFFAOYSA-N CHEMBL100 112356 CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N3CCCC3=O)C#N InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 TVZCRIROJQEVOT-CABCVRRESA-N CHEMBL11684 109026 CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N3CCCC3=O)C#N InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m0/s1 TVZCRIROJQEVOT-LSDHHAIUSA-N CHEMBL1536207 1060091 Cc1c(O)ccc(\C=N\Nc2nc(nc3ccccc23)c4cccnc4)c1O InChI=1S/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26) JXUPGUKIUPYORV-UHFFFAOYSA-N CHEMBL1735892 1216623 Cc1c(O)ccc(\C=N\Nc2nc(nc3ccccc23)c4cccnc4)c1O InChI=1S/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26)/b23-12+ JXUPGUKIUPYORV-FSJBWODESA-N CHEMBL1201863 775812 Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2 InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 MJIHNNLFOKEZEW-RUZDIDTESA-N CHEMBL480 105975 Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2 InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) MJIHNNLFOKEZEW-UHFFFAOYSA-N CHEMBL248708 591001 CC1=C(O)[C@](C)(SC1=O)\C=C\2/CCCC=C2 InChI=1S/C13H16O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h4,6,8,14H,3,5,7H2,1-2H3/b10-8-/t13-/m1/s1 MZCRMMWCZVSRNM-CHOZFAJLSA-N CHEMBL503162 591066 CC1=C(O)[C@](C)(SC1=O)\C=C\2/CCCC=C2 InChI=1S/C13H16O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h4,6,8,14H,3,5,7H2,1-2H3/b10-8-/t13-/m0/s1 MZCRMMWCZVSRNM-KJJQSCHISA-N CHEMBL478655 591069 CC1=C(O)[C@](C)(SC1=O)\C=C\2/CCCCC=C2 InChI=1S/C14H18O2S/c1-10-12(15)14(2,17-13(10)16)9-11-7-5-3-4-6-8-11/h5,7,9,15H,3-4,6,8H2,1-2H3/b11-9-/t14-/m1/s1 VHENPJMLMITJLO-RBJHHQRMSA-N CHEMBL518437 591070 CC1=C(O)[C@](C)(SC1=O)\C=C\2/CCCCC=C2 InChI=1S/C14H18O2S/c1-10-12(15)14(2,17-13(10)16)9-11-7-5-3-4-6-8-11/h5,7,9,15H,3-4,6,8H2,1-2H3/b11-9-/t14-/m0/s1 VHENPJMLMITJLO-FPAJZGIOSA-N CHEMBL449012 590727 CC1=C(O)[C@](C)(SC1=O)\C=C/2\C=C/CCCCC2 InChI=1S/C15H20O2S/c1-11-13(16)15(2,18-14(11)17)10-12-8-6-4-3-5-7-9-12/h6,8,10,16H,3-5,7,9H2,1-2H3/b8-6-,12-10-/t15-/m0/s1 DZTAZMBSUSMJMI-SAEDCSPUSA-N CHEMBL517052 591073 CC1=C(O)[C@](C)(SC1=O)\C=C/2\C=C/CCCCC2 InChI=1S/C15H20O2S/c1-11-13(16)15(2,18-14(11)17)10-12-8-6-4-3-5-7-9-12/h6,8,10,16H,3-5,7,9H2,1-2H3/b8-6-,12-10-/t15-/m1/s1 DZTAZMBSUSMJMI-VQYYSKTNSA-N CHEMBL450710 591371 Cc1coc(n1)[C@H](Oc2c(F)cccc2F)[C@H]3CNCCO3 InChI=1S/C15H16F2N2O3/c1-9-8-21-15(19-9)14(12-7-18-5-6-20-12)22-13-10(16)3-2-4-11(13)17/h2-4,8,12,14,18H,5-7H2,1H3/t12-,14+/m0/s1 GPVPGABIUWQWLB-GXTWGEPZSA-N CHEMBL492215 591372 Cc1coc(n1)[C@H](Oc2c(F)cccc2F)[C@H]3CNCCO3 InChI=1S/C15H16F2N2O3/c1-9-8-21-15(19-9)14(12-7-18-5-6-20-12)22-13-10(16)3-2-4-11(13)17/h2-4,8,12,14,18H,5-7H2,1H3/t12-,14-/m0/s1 GPVPGABIUWQWLB-JSGCOSHPSA-N CHEMBL597000 696888 Cc1csc(C[C@H]2[C@H]3CNC[C@@]23c4ccc(Cl)c(Cl)c4)n1 InChI=1S/C16H16Cl2N2S/c1-9-7-21-15(20-9)5-11-12-6-19-8-16(11,12)10-2-3-13(17)14(18)4-10/h2-4,7,11-12,19H,5-6,8H2,1H3/t11-,12-,16-/m0/s1 PYIBCEOJEPANCH-MKBNYLNASA-N CHEMBL603480 696967 Cc1csc(C[C@H]2[C@H]3CNC[C@@]23c4ccc(Cl)c(Cl)c4)n1 InChI=1S/C16H16Cl2N2S/c1-9-7-21-15(20-9)5-11-12-6-19-8-16(11,12)10-2-3-13(17)14(18)4-10/h2-4,7,11-12,19H,5-6,8H2,1H3/t11-,12-,16-/m1/s1 PYIBCEOJEPANCH-XHBSWPGZSA-N CHEMBL1481698 1005582 Cc1csc(\N=C\c2ccc(cc2)[N+](=O)[O-])n1 InChI=1S/C11H9N3O2S/c1-8-7-17-11(13-8)12-6-9-2-4-10(5-3-9)14(15)16/h2-7H,1H3 USLUAHPXKJTFST-UHFFFAOYSA-N CHEMBL95703 260065 Cc1csc(\N=C\c2ccc(cc2)[N+](=O)[O-])n1 InChI=1S/C11H9N3O2S/c1-8-7-17-11(13-8)12-6-9-2-4-10(5-3-9)14(15)16/h2-7H,1H3/b12-6+ USLUAHPXKJTFST-WUXMJOGZSA-N CHEMBL1486475 1010359 CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3 ARFHIAQFJWUCFH-UHFFFAOYSA-N CHEMBL290960 156480 CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ ARFHIAQFJWUCFH-IZZDOVSWSA-N CHEMBL485604 614804 CC1=Nc2ccccc2C(=O)N1c3ccc(O[C@@H]4CC[C@H](CC4)N5CCCC5)cc3 InChI=1S/C25H29N3O2/c1-18-26-24-7-3-2-6-23(24)25(29)28(18)20-10-14-22(15-11-20)30-21-12-8-19(9-13-21)27-16-4-5-17-27/h2-3,6-7,10-11,14-15,19,21H,4-5,8-9,12-13,16-17H2,1H3/t19-,21- OXYRVSPLWYNARN-XUTJKUGGSA-N CHEMBL521022 614803 CC1=Nc2ccccc2C(=O)N1c3ccc(O[C@@H]4CC[C@H](CC4)N5CCCC5)cc3 InChI=1S/C25H29N3O2/c1-18-26-24-7-3-2-6-23(24)25(29)28(18)20-10-14-22(15-11-20)30-21-12-8-19(9-13-21)27-16-4-5-17-27/h2-3,6-7,10-11,14-15,19,21H,4-5,8-9,12-13,16-17H2,1H3/t19-,21+ OXYRVSPLWYNARN-TYKWCNGQSA-N CHEMBL1271657 810912 Cc1nc2ccccc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C5CC[S+]([O-])CC5)c6cccc(F)c6 InChI=1S/C30H37FN4O2S/c1-20-32-28-7-2-3-8-29(28)35(20)26-18-24-9-10-25(19-26)34(24)14-11-27(22-5-4-6-23(31)17-22)33-30(36)21-12-15-38(37)16-13-21/h2-8,17,21,24-27H,9-16,18-19H2,1H3,(H,33,36)/t21-,24-,25+,26?,27-,38+/m0/s1 KCWZRQVPIWKDIC-ZXPHWPALSA-N CHEMBL1271709 810964 Cc1nc2ccccc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C5CC[S+]([O-])CC5)c6cccc(F)c6 InChI=1S/C30H37FN4O2S/c1-20-32-28-7-2-3-8-29(28)35(20)26-18-24-9-10-25(19-26)34(24)14-11-27(22-5-4-6-23(31)17-22)33-30(36)21-12-15-38(37)16-13-21/h2-8,17,21,24-27H,9-16,18-19H2,1H3,(H,33,36)/t21-,24-,25+,26?,27-,38-/m0/s1 KCWZRQVPIWKDIC-ODZWUNIISA-N CHEMBL1271940 811197 Cc1nc2ccccc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C5CC[S+]([O-])CC5)c6cccc(F)c6 InChI=1S/C30H37FN4O2S/c1-20-32-28-7-2-3-8-29(28)35(20)26-18-24-9-10-25(19-26)34(24)14-11-27(22-5-4-6-23(31)17-22)33-30(36)21-12-15-38(37)16-13-21/h2-8,17,21,24-27H,9-16,18-19H2,1H3,(H,33,36)/t21?,24-,25+,26?,27-,38?/m0/s1 KCWZRQVPIWKDIC-PISKZNMLSA-N CHEMBL1303078 826962 Cc1nc2ccccc2nc1N\N=C\c3ccc(O)cc3 InChI=1S/C16H14N4O/c1-11-16(19-15-5-3-2-4-14(15)18-11)20-17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,20) WDPUHMPVZBSBGB-UHFFFAOYSA-N CHEMBL515763 575888 Cc1nc2ccccc2nc1N\N=C\c3ccc(O)cc3 InChI=1S/C16H14N4O/c1-11-16(19-15-5-3-2-4-14(15)18-11)20-17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,20)/b17-10+ WDPUHMPVZBSBGB-LICLKQGHSA-N CHEMBL1173240 750569 Cc1nc(Nc2cccc3CC[C@H](O)Cc23)oc1c4ccc(cc4)C(F)(F)F InChI=1S/C21H19F3N2O2/c1-12-19(14-5-8-15(9-6-14)21(22,23)24)28-20(25-12)26-18-4-2-3-13-7-10-16(27)11-17(13)18/h2-6,8-9,16,27H,7,10-11H2,1H3,(H,25,26)/t16-/m1/s1 CHLCWXNTFXVPAL-MRXNPFEDSA-N CHEMBL1173241 750570 Cc1nc(Nc2cccc3CC[C@H](O)Cc23)oc1c4ccc(cc4)C(F)(F)F InChI=1S/C21H19F3N2O2/c1-12-19(14-5-8-15(9-6-14)21(22,23)24)28-20(25-12)26-18-4-2-3-13-7-10-16(27)11-17(13)18/h2-6,8-9,16,27H,7,10-11H2,1H3,(H,25,26)/t16-/m0/s1 CHLCWXNTFXVPAL-INIZCTEOSA-N CHEMBL131091 317579 Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+ CMVLDSZYDWJTCG-QZQOTICOSA-N CHEMBL1622540 1145491 Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20- CMVLDSZYDWJTCG-MRCUWXFGSA-N CHEMBL119235 292329 Cc1nc(N=Nc2ccc(cc2)C(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+ NPBWMMRUXMTIRC-ISLYRVAYSA-N CHEMBL1617474 1140425 Cc1nc(N=Nc2ccc(cc2)C(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17- NPBWMMRUXMTIRC-ZCXUNETKSA-N CHEMBL1490673 1014557 Cc1nc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16- XYBQYEJAMIDMPT-MSUUIHNZSA-N CHEMBL69727 212136 Cc1nc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+ XYBQYEJAMIDMPT-WUKNDPDISA-N CHEMBL1437958 961842 Cc1nc(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16- PNFZSRRRZNXSMF-MSUUIHNZSA-N CHEMBL69234 212098 Cc1nc(N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+ PNFZSRRRZNXSMF-WUKNDPDISA-N CHEMBL1618397 1141348 Cc1[nH]c2ccccc2c1\C=N\Nc3nc(Nc4ccc(F)cc4)nc(n3)N5CCOCC5 InChI=1S/C23H23FN8O/c1-15-19(18-4-2-3-5-20(18)26-15)14-25-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-12-33-13-11-32/h2-9,14,26H,10-13H2,1H3,(H2,27,28,29,30,31) LIVLBLCCUBQPEM-UHFFFAOYSA-N CHEMBL1906728 1347314 Cc1[nH]c2ccccc2c1\C=N\Nc3nc(Nc4ccc(F)cc4)nc(n3)N5CCOCC5 InChI=1S/C23H23FN8O/c1-15-19(18-4-2-3-5-20(18)26-15)14-25-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-12-33-13-11-32/h2-9,14,26H,10-13H2,1H3,(H2,27,28,29,30,31)/b25-14+ LIVLBLCCUBQPEM-AFUMVMLFSA-N CHEMBL1547181 1071065 Cc1[nH]c2ccccc2c1C(=O)\C(=C\3/S\C(=C\c4ccccn4)\C(=O)N3c5ccccc5F)\C#N InChI=1S/C27H17FN4O2S/c1-16-24(18-9-2-4-11-21(18)31-16)25(33)19(15-29)27-32(22-12-5-3-10-20(22)28)26(34)23(35-27)14-17-8-6-7-13-30-17/h2-14,31H,1H3 WRNRVAKLZPVNKN-UHFFFAOYSA-N CHEMBL1710699 1191430 Cc1[nH]c2ccccc2c1C(=O)\C(=C\3/S\C(=C\c4ccccn4)\C(=O)N3c5ccccc5F)\C#N InChI=1S/C27H17FN4O2S/c1-16-24(18-9-2-4-11-21(18)31-16)25(33)19(15-29)27-32(22-12-5-3-10-20(22)28)26(34)23(35-27)14-17-8-6-7-13-30-17/h2-14,31H,1H3/b23-14+,27-19- WRNRVAKLZPVNKN-BLKOJCANSA-N CHEMBL1346841 870725 Cc1nn(c2ccccc2)c(N3CCCC3)c1\C=N\N4C=Nc5scc(c6ccccc6)c5C4=O InChI=1S/C27H24N6OS/c1-19-22(26(31-14-8-9-15-31)33(30-19)21-12-6-3-7-13-21)16-29-32-18-28-25-24(27(32)34)23(17-35-25)20-10-4-2-5-11-20/h2-7,10-13,16-18H,8-9,14-15H2,1H3 APIWYYKQFNZNBZ-UHFFFAOYSA-N CHEMBL1454569 978453 Cc1nn(c2ccccc2)c(N3CCCC3)c1\C=N\N4C=Nc5scc(c6ccccc6)c5C4=O InChI=1S/C27H24N6OS/c1-19-22(26(31-14-8-9-15-31)33(30-19)21-12-6-3-7-13-21)16-29-32-18-28-25-24(27(32)34)23(17-35-25)20-10-4-2-5-11-20/h2-7,10-13,16-18H,8-9,14-15H2,1H3/b29-16+ APIWYYKQFNZNBZ-MUFRIFMGSA-N CHEMBL1583429 1107313 Cc1nnc(C)n1\N=C\c2cc(Br)cc(Br)c2O InChI=1S/C11H10Br2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3 NZAFVHVKGSZJDY-UHFFFAOYSA-N CHEMBL1880070 1320641 Cc1nnc(C)n1\N=C\c2cc(Br)cc(Br)c2O InChI=1S/C11H10Br2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3/b14-5+ NZAFVHVKGSZJDY-LHHJGKSTSA-N CHEMBL1337620 861504 CC1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3 InChI=1S/C16H15N5O3S/c1-11-15(16(22)21(20-11)13-5-3-2-4-6-13)19-18-12-7-9-14(10-8-12)25(17,23)24/h2-10,15H,1H3,(H2,17,23,24) TZERFUCXCBLOGZ-UHFFFAOYSA-N CHEMBL174023 387567 CC1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3 InChI=1S/C16H15N5O3S/c1-11-15(16(22)21(20-11)13-5-3-2-4-6-13)19-18-12-7-9-14(10-8-12)25(17,23)24/h2-10,15H,1H3,(H2,17,23,24)/b19-18+ TZERFUCXCBLOGZ-VHEBQXMUSA-N CHEMBL1430502 954386 Cc1n[nH]c(\N=C\C2=C(O)CC(CC2=O)c3occc3)c1c4ccccc4 InChI=1S/C21H19N3O3/c1-13-20(14-6-3-2-4-7-14)21(24-23-13)22-12-16-17(25)10-15(11-18(16)26)19-8-5-9-27-19/h2-9,12,15,25H,10-11H2,1H3,(H,23,24) CMFHRGBWOTWLKT-UHFFFAOYSA-N CHEMBL1878449 1319020 Cc1n[nH]c(\N=C\C2=C(O)CC(CC2=O)c3occc3)c1c4ccccc4 InChI=1S/C21H19N3O3/c1-13-20(14-6-3-2-4-7-14)21(24-23-13)22-12-16-17(25)10-15(11-18(16)26)19-8-5-9-27-19/h2-9,12,15,25H,10-11H2,1H3,(H,23,24)/b22-12+ CMFHRGBWOTWLKT-WSDLNYQXSA-N CHEMBL1523119 1047003 Cc1n[nH]c(\N=C\C2=C(O)CC(C)(C)CC2=O)c1c3ccc(Cl)cc3 InChI=1S/C19H20ClN3O2/c1-11-17(12-4-6-13(20)7-5-12)18(23-22-11)21-10-14-15(24)8-19(2,3)9-16(14)25/h4-7,10,24H,8-9H2,1-3H3,(H,22,23) MDWSAPOWENINKH-UHFFFAOYSA-N CHEMBL1901443 1342014 Cc1n[nH]c(\N=C\C2=C(O)CC(C)(C)CC2=O)c1c3ccc(Cl)cc3 InChI=1S/C19H20ClN3O2/c1-11-17(12-4-6-13(20)7-5-12)18(23-22-11)21-10-14-15(24)8-19(2,3)9-16(14)25/h4-7,10,24H,8-9H2,1-3H3,(H,22,23)/b21-10+ MDWSAPOWENINKH-UFFVCSGVSA-N CHEMBL550040 662101 Cc1oc2ccc(N\C(=N/C#N)\N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4CN)C3=O)cc2c1 InChI=1S/C24H31N7O3/c1-16-11-17-12-18(7-8-21(17)34-16)28-24(27-15-26)29-20-6-2-3-9-30(23(20)33)14-22(32)31-10-4-5-19(31)13-25/h7-8,11-12,19-20H,2-6,9-10,13-14,25H2,1H3,(H2,27,28,29)/t19-,20+/m1/s1 BKYWKHMXTUNOOC-UXHICEINSA-N CHEMBL558403 662100 Cc1oc2ccc(N\C(=N/C#N)\N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4CN)C3=O)cc2c1 InChI=1S/C24H31N7O3/c1-16-11-17-12-18(7-8-21(17)34-16)28-24(27-15-26)29-20-6-2-3-9-30(23(20)33)14-22(32)31-10-4-5-19(31)13-25/h7-8,11-12,19-20H,2-6,9-10,13-14,25H2,1H3,(H2,27,28,29)/t19-,20-/m0/s1 BKYWKHMXTUNOOC-PMACEKPBSA-N CHEMBL550383 660257 Cc1oc2ccc(N\C(=N/C#N)\N[C@H]3CCN(CC(=O)N4CCCC4)C3=O)cc2c1 InChI=1S/C21H24N6O3/c1-14-10-15-11-16(4-5-18(15)30-14)24-21(23-13-22)25-17-6-9-27(20(17)29)12-19(28)26-7-2-3-8-26/h4-5,10-11,17H,2-3,6-9,12H2,1H3,(H2,23,24,25)/t17-/m0/s1 MNMRIPXOAVTNOQ-KRWDZBQOSA-N CHEMBL563794 658462 Cc1oc2ccc(N\C(=N/C#N)\N[C@H]3CCN(CC(=O)N4CCCC4)C3=O)cc2c1 InChI=1S/C21H24N6O3/c1-14-10-15-11-16(4-5-18(15)30-14)24-21(23-13-22)25-17-6-9-27(20(17)29)12-19(28)26-7-2-3-8-26/h4-5,10-11,17H,2-3,6-9,12H2,1H3,(H2,23,24,25)/t17-/m1/s1 MNMRIPXOAVTNOQ-QGZVFWFLSA-N CHEMBL159365 368974 Cc1oc2C(=O)c3ccccc3\C(=N\c4ccccc4)\c2n1 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InChI=1S/C29H36N4O4S/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34)/t21?,26- ZHQUFEJLPBTKSM-CKLWRRSWSA-N CHEMBL195762 422583 Cc1onc(n1)c2cccc(c2)C(=O)NC3CCC(CCN4CCc5ccc(cc5CC4)S(=O)(=O)C)CC3 InChI=1S/C29H36N4O4S/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34)/t21-,26? ZHQUFEJLPBTKSM-CJMKKMBJSA-N CHEMBL448642 591067 C[C@]1(SC(=O)C=C1O)\C=C\2/CCCC=C2 InChI=1S/C12H14O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h3,5,7-8,13H,2,4,6H2,1H3/b9-8-/t12-/m1/s1 CDWRCGZVUURDLQ-JLVNDZCYSA-N CHEMBL510104 591068 C[C@]1(SC(=O)C=C1O)\C=C\2/CCCC=C2 InChI=1S/C12H14O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h3,5,7-8,13H,2,4,6H2,1H3/b9-8-/t12-/m0/s1 CDWRCGZVUURDLQ-LAUAKBEESA-N CHEMBL444287 591071 C[C@]1(SC(=O)C=C1O)\C=C\2/CCCCC=C2 InChI=1S/C13H16O2S/c1-13(11(14)8-12(15)16-13)9-10-6-4-2-3-5-7-10/h4,6,8-9,14H,2-3,5,7H2,1H3/b10-9-/t13-/m1/s1 OYPGKGVZFWZXLZ-ASCRHOAZSA-N CHEMBL526147 591072 C[C@]1(SC(=O)C=C1O)\C=C\2/CCCCC=C2 InChI=1S/C13H16O2S/c1-13(11(14)8-12(15)16-13)9-10-6-4-2-3-5-7-10/h4,6,8-9,14H,2-3,5,7H2,1H3/b10-9-/t13-/m0/s1 OYPGKGVZFWZXLZ-XPSMFNQNSA-N CHEMBL509936 590728 C[C@@]1(SC(=O)C=C1O)\C=C/2\C=C/CCCCC2 InChI=1S/C14H18O2S/c1-14(12(15)9-13(16)17-14)10-11-7-5-3-2-4-6-8-11/h5,7,9-10,15H,2-4,6,8H2,1H3/b7-5-,11-10-/t14-/m1/s1 FJIIRCPFXKGJOU-CJPYPILESA-N CHEMBL517508 590729 C[C@@]1(SC(=O)C=C1O)\C=C/2\C=C/CCCCC2 InChI=1S/C14H18O2S/c1-14(12(15)9-13(16)17-14)10-11-7-5-3-2-4-6-8-11/h5,7,9-10,15H,2-4,6,8H2,1H3/b7-5-,11-10-/t14-/m0/s1 FJIIRCPFXKGJOU-QOZCWEHESA-N CHEMBL1554975 1078859 CCC12CC(CC)(C(CC1=O)c3ccccc3)C(=C2)\C=C\c4ccccc4 InChI=1S/C26H28O/c1-3-25-18-22(16-15-20-11-7-5-8-12-20)26(4-2,19-25)23(17-24(25)27)21-13-9-6-10-14-21/h5-16,18,23H,3-4,17,19H2,1-2H3/b16-15+ NLQQTNRSVHYIMW-FOCLMDBBSA-N CHEMBL1706147 1186878 CCC12CC(CC)(C(CC1=O)c3ccccc3)C(=C2)\C=C\c4ccccc4 InChI=1S/C26H28O/c1-3-25-18-22(16-15-20-11-7-5-8-12-20)26(4-2,19-25)23(17-24(25)27)21-13-9-6-10-14-21/h5-16,18,23H,3-4,17,19H2,1-2H3 NLQQTNRSVHYIMW-UHFFFAOYSA-N CHEMBL1173074 751456 CC[C@@]12CCCN3CC[C@]4([C@H](CC1)N(C(=O)C)c5c(O)c(OC)ccc45)[C@@H]23 InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3/t17-,20-,21-,22-/m1/s1 CITPXCNSMZMNIW-BRKWEVRTSA-N CHEMBL1338579 862463 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InChI=1S/C28H48O4/c1-6-28(32)24(29)17-20(18-25(28)30)11-12-21-10-8-16-27(5)22(13-14-23(21)27)19(2)9-7-15-26(3,4)31/h11-12,19,22-25,29-32H,6-10,13-18H2,1-5H3/b20-11-,21-12-/t19-,22?,23?,24-,25-,27-,28-/m1/s1 FHLUCRRNGVOENA-YZAZCMKJSA-N CHEMBL180329 401556 CCC1(O)[C@H](O)CC(=C\C=C/2\CCC[C@]3(C)C(CCC23)[C@H](C)CCCC(C)(C)O)C[C@H]1O InChI=1S/C28H48O4/c1-6-28(32)24(29)17-20(18-25(28)30)11-12-21-10-8-16-27(5)22(13-14-23(21)27)19(2)9-7-15-26(3,4)31/h11-12,19,22-25,29-32H,6-10,13-18H2,1-5H3/b20-11-,21-12-/t19-,22?,23?,24-,25-,27-,28+/m1/s1 FHLUCRRNGVOENA-JUHCPFQBSA-N CHEMBL446599 566433 CC(C)C1=C2[C@H](O)[C@](C)(O)CC[C@@H]2[C@](C)(CC1)N=C=S InChI=1S/C16H25NO2S/c1-10(2)11-5-7-15(3,17-9-20)12-6-8-16(4,19)14(18)13(11)12/h10,12,14,18-19H,5-8H2,1-4H3/t12-,14+,15+,16-/m1/s1 KMKVJTMIHMKYBS-SYAUCNOPSA-N CHEMBL511539 566432 CC(C)C1=C2[C@H](O)[C@](C)(O)CC[C@@H]2[C@](C)(CC1)N=C=S InChI=1S/C16H25NO2S/c1-10(2)11-5-7-15(3,17-9-20)12-6-8-16(4,19)14(18)13(11)12/h10,12,14,18-19H,5-8H2,1-4H3/t12-,14+,15+,16+/m1/s1 KMKVJTMIHMKYBS-OEAJRASXSA-N CHEMBL513292 566705 CC(C)C1=C2[C@H](O)[C@](C)(O)CC[C@@H]2[C@](C)(CC1)N=C=S InChI=1S/C16H25NO2S/c1-10(2)11-5-7-15(3,17-9-20)12-6-8-16(4,19)14(18)13(11)12/h10,12,14,18-19H,5-8H2,1-4H3/t12-,14+,15-,16-/m1/s1 KMKVJTMIHMKYBS-SLBVQIDZSA-N CHEMBL1411846 935730 C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+ ZLULUXWJVBHEMS-SNAWJCMRSA-N CHEMBL1712324 1193055 C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3 ZLULUXWJVBHEMS-UHFFFAOYSA-N CHEMBL1302076 825960 C\C(=C/c1ccccc1)\C=N\NC(=O)c2ccncc2 InChI=1S/C16H15N3O/c1-13(11-14-5-3-2-4-6-14)12-18-19-16(20)15-7-9-17-10-8-15/h2-12H,1H3,(H,19,20)/b13-11+,18-12? FSFKVSPCDZARKW-OWISRODJSA-N CHEMBL583775 669771 C\C(=C/c1ccccc1)\C=N\NC(=O)c2ccncc2 InChI=1S/C16H15N3O/c1-13(11-14-5-3-2-4-6-14)12-18-19-16(20)15-7-9-17-10-8-15/h2-12H,1H3,(H,19,20)/b13-11+,18-12+ FSFKVSPCDZARKW-GTSFMQCKSA-N CHEMBL556093 660762 CC(C)c1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C19H28N2O/c1-14(2)17-8-3-4-9-18(17)19(22)21(13-15-6-5-7-15)16-10-11-20-12-16/h3-4,8-9,14-16,20H,5-7,10-13H2,1-2H3/t16-/m0/s1 LLXDSNCKQBRHMZ-INIZCTEOSA-N CHEMBL559319 667961 CC(C)c1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C19H28N2O/c1-14(2)17-8-3-4-9-18(17)19(22)21(13-15-6-5-7-15)16-10-11-20-12-16/h3-4,8-9,14-16,20H,5-7,10-13H2,1-2H3/t16-/m1/s1 LLXDSNCKQBRHMZ-MRXNPFEDSA-N CHEMBL606549 710079 CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2 InChI=1S/C23H29N3O2S/c1-16(2)17-6-9-21(10-7-17)29(27,28)25-19-8-11-23-22(14-19)18(15-24-23)13-20-5-4-12-26(20)3/h6-11,14-16,20,24-25H,4-5,12-13H2,1-3H3/t20-/m0/s1 DFFMMBXYEZXXOU-FQEVSTJZSA-N CHEMBL606636 710065 CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2 InChI=1S/C23H29N3O2S/c1-16(2)17-6-9-21(10-7-17)29(27,28)25-19-8-11-23-22(14-19)18(15-24-23)13-20-5-4-12-26(20)3/h6-11,14-16,20,24-25H,4-5,12-13H2,1-3H3/t20-/m1/s1 DFFMMBXYEZXXOU-HXUWFJFHSA-N CHEMBL1578088 1101972 CC(C)c1ccc(C)cc1OCc2ccc(cc2)C(=O)N\N=C\c3cccc(O)c3O InChI=1S/C25H26N2O4/c1-16(2)21-12-7-17(3)13-23(21)31-15-18-8-10-19(11-9-18)25(30)27-26-14-20-5-4-6-22(28)24(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30) UHAFECCQQNERJC-UHFFFAOYSA-N CHEMBL1887153 1327724 CC(C)c1ccc(C)cc1OCc2ccc(cc2)C(=O)N\N=C\c3cccc(O)c3O InChI=1S/C25H26N2O4/c1-16(2)21-12-7-17(3)13-23(21)31-15-18-8-10-19(11-9-18)25(30)27-26-14-20-5-4-6-22(28)24(20)29/h4-14,16,28-29H,15H2,1-3H3,(H,27,30)/b26-14+ UHAFECCQQNERJC-VULFUBBASA-N CHEMBL1377221 901105 CC(C)c1ccc(C)cc1OCC(=O)N\N=C\c2sc(Nc3ccccc3)nc2Cl InChI=1S/C22H23ClN4O2S/c1-14(2)17-10-9-15(3)11-18(17)29-13-20(28)27-24-12-19-21(23)26-22(30-19)25-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,26)(H,27,28) MCHMETIOXGKJJS-UHFFFAOYSA-N CHEMBL1709970 1190701 CC(C)c1ccc(C)cc1OCC(=O)N\N=C\c2sc(Nc3ccccc3)nc2Cl InChI=1S/C22H23ClN4O2S/c1-14(2)17-10-9-15(3)11-18(17)29-13-20(28)27-24-12-19-21(23)26-22(30-19)25-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,26)(H,27,28)/b24-12+ MCHMETIOXGKJJS-WYMPLXKRSA-N CHEMBL1731027 1211758 CC(C)c1cc(\C=C(/C#N)\C(=O)NCCCc2ccccc2)cc(C(C)C)c1O InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29) JANPYFTYAGTSIN-UHFFFAOYSA-N CHEMBL261508 529983 CC(C)c1cc(\C=C(/C#N)\C(=O)NCCCc2ccccc2)cc(C(C)C)c1O InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+ JANPYFTYAGTSIN-FYJGNVAPSA-N CHEMBL1481779 1005663 CC(C)c1c(nnn1c2nonc2N)C(=O)N\N=C\c3cccc4ccccc34 InChI=1S/C19H18N8O2/c1-11(2)16-15(22-26-27(16)18-17(20)24-29-25-18)19(28)23-21-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,1-2H3,(H2,20,24)(H,23,28) HVUYNDDPSUNKLB-UHFFFAOYSA-N CHEMBL1885808 1326379 CC(C)c1c(nnn1c2nonc2N)C(=O)N\N=C\c3cccc4ccccc34 InChI=1S/C19H18N8O2/c1-11(2)16-15(22-26-27(16)18-17(20)24-29-25-18)19(28)23-21-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,1-2H3,(H2,20,24)(H,23,28)/b21-10+ HVUYNDDPSUNKLB-UFFVCSGVSA-N CHEMBL1547062 1070946 CC(C)c1c(nnn1c2nonc2N)C(=O)N\N=C\c3c[nH]c4ccccc34 InChI=1S/C17H17N9O2/c1-9(2)14-13(21-25-26(14)16-15(18)23-28-24-16)17(27)22-20-8-10-7-19-12-6-4-3-5-11(10)12/h3-9,19H,1-2H3,(H2,18,23)(H,22,27) VETCFLQKOPQYFC-UHFFFAOYSA-N CHEMBL1867074 1307645 CC(C)c1c(nnn1c2nonc2N)C(=O)N\N=C\c3c[nH]c4ccccc34 InChI=1S/C17H17N9O2/c1-9(2)14-13(21-25-26(14)16-15(18)23-28-24-16)17(27)22-20-8-10-7-19-12-6-4-3-5-11(10)12/h3-9,19H,1-2H3,(H2,18,23)(H,22,27)/b20-8+ VETCFLQKOPQYFC-DNTJNYDQSA-N CHEMBL251749 513515 C\C(=C/[C@]1(C)SC(=O)C=C1O)\C=C InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,11H,1H2,2-3H3/b7-6+/t10-/m1/s1 KTIHHBYQAPHEJW-VQCYPWCPSA-N CHEMBL251750 513518 C\C(=C/[C@]1(C)SC(=O)C=C1O)\C=C InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,11H,1H2,2-3H3/b7-6+/t10-/m0/s1 KTIHHBYQAPHEJW-FGEFZZPRSA-N CHEMBL248705 513513 C\C(=C/[C@@]1(C)SC(=O)C(=C1O)C)\C=C InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m0/s1 SYQNUQSGEWNWKV-MLRMMBSGSA-N CHEMBL399043 513510 C\C(=C/[C@@]1(C)SC(=O)C(=C1O)C)\C=C InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1 SYQNUQSGEWNWKV-XUIVZRPNSA-N CHEMBL464855 566435 CC(C)[C@@]1(O)CC[C@](C)(N=C=S)[C@H]2CC[C@@](C)(O)C=C12 InChI=1S/C16H25NO2S/c1-11(2)16(19)8-7-15(4,17-10-20)12-5-6-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14+,15+,16+/m1/s1 ZUDSVIIZJCRBTA-OEAJRASXSA-N CHEMBL511198 566434 CC(C)[C@@]1(O)CC[C@](C)(N=C=S)[C@H]2CC[C@@](C)(O)C=C12 InChI=1S/C16H25NO2S/c1-11(2)16(19)8-7-15(4,17-10-20)12-5-6-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14-,15+,16+/m1/s1 ZUDSVIIZJCRBTA-OJLVUWQFSA-N CHEMBL511540 566436 CC(C)[C@@]1(O)CC[C@](C)(N=C=S)[C@H]2CC[C@@](C)(O)C=C12 InChI=1S/C16H25NO2S/c1-11(2)16(19)8-7-15(4,17-10-20)12-5-6-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14-,15-,16+/m1/s1 ZUDSVIIZJCRBTA-MIGQKNRLSA-N CHEMBL1303742 827626 CCCc1sc(N\N=C\c2ccccn2)nc1c3ccc(Br)cc3 InChI=1S/C18H17BrN4S/c1-2-5-16-17(13-7-9-14(19)10-8-13)22-18(24-16)23-21-12-15-6-3-4-11-20-15/h3-4,6-12H,2,5H2,1H3,(H,22,23) AWUBMIIAJHGFQS-UHFFFAOYSA-N CHEMBL1718568 1199299 CCCc1sc(N\N=C\c2ccccn2)nc1c3ccc(Br)cc3 InChI=1S/C18H17BrN4S/c1-2-5-16-17(13-7-9-14(19)10-8-13)22-18(24-16)23-21-12-15-6-3-4-11-20-15/h3-4,6-12H,2,5H2,1H3,(H,22,23)/b21-12+ AWUBMIIAJHGFQS-CIAFOILYSA-N CHEMBL1801745 1262823 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 ABSPRNADVQNDOU-UHFFFAOYSA-N CHEMBL1807061 1264742 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 ABSPRNADVQNDOU-UHFFFAOYSA-N CHEMBL1354414 878298 CC(C)(C)c1ccc(OC2C(O)COC2\C=C\C#Cc3ccccc3)cc1 InChI=1S/C24H26O3/c1-24(2,3)19-13-15-20(16-14-19)27-23-21(25)17-26-22(23)12-8-7-11-18-9-5-4-6-10-18/h4-6,8-10,12-16,21-23,25H,17H2,1-3H3/b12-8+ YZLNTXPCAPBKHZ-XYOKQWHBSA-N CHEMBL1731716 1212447 CC(C)(C)c1ccc(OC2C(O)COC2\C=C\C#Cc3ccccc3)cc1 InChI=1S/C24H26O3/c1-24(2,3)19-13-15-20(16-14-19)27-23-21(25)17-26-22(23)12-8-7-11-18-9-5-4-6-10-18/h4-6,8-10,12-16,21-23,25H,17H2,1-3H3 YZLNTXPCAPBKHZ-UHFFFAOYSA-N CHEMBL1091535 722275 CC\C(=C(/c1ccc(O)cc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3 InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23? SCVIEONTACSLJA-DBJGKHSESA-N CHEMBL195515 424474 CC\C(=C(/c1ccc(O)cc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3 InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+ SCVIEONTACSLJA-YGCRUXFTSA-N CHEMBL549465 663144 CCCCC1Oc2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2N(C)C1=O InChI=1S/C27H29Cl2N3O5/c1-3-4-5-25-26(33)31(2)23-13-19(7-9-24(23)36-25)34-14-20-15-35-27(37-20,16-32-11-10-30-17-32)21-8-6-18(28)12-22(21)29/h6-13,17,20,25H,3-5,14-16H2,1-2H3/t20-,25?,27+/m1/s1 LUSCKCSHZMDXQF-JPVZYGRTSA-N CHEMBL559899 656128 CCCCC1Oc2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2N(C)C1=O InChI=1S/C27H29Cl2N3O5/c1-3-4-5-25-26(33)31(2)23-13-19(7-9-24(23)36-25)34-14-20-15-35-27(37-20,16-32-11-10-30-17-32)21-8-6-18(28)12-22(21)29/h6-13,17,20,25H,3-5,14-16H2,1-2H3/t20-,25?,27-/m0/s1 LUSCKCSHZMDXQF-LYKJRGSLSA-N CHEMBL550944 664666 CC(C)CC[C@]1(C)C(=O)C(=C(O)c2cccn12)C3=NS(=O)(=O)c4cc(NS(=O)(=O)C)ccc4N3 InChI=1S/C22H26N4O6S2/c1-13(2)9-10-22(3)20(28)18(19(27)16-6-5-11-26(16)22)21-23-15-8-7-14(24-33(4,29)30)12-17(15)34(31,32)25-21/h5-8,11-13,24,27H,9-10H2,1-4H3,(H,23,25)/t22-/m0/s1 JMZBOMQLCLLBNA-QFIPXVFZSA-N CHEMBL551220 661158 CC(C)CC[C@]1(C)C(=O)C(=C(O)c2cccn12)C3=NS(=O)(=O)c4cc(NS(=O)(=O)C)ccc4N3 InChI=1S/C22H26N4O6S2/c1-13(2)9-10-22(3)20(28)18(19(27)16-6-5-11-26(16)22)21-23-15-8-7-14(24-33(4,29)30)12-17(15)34(31,32)25-21/h5-8,11-13,24,27H,9-10H2,1-4H3,(H,23,25)/t22-/m1/s1 JMZBOMQLCLLBNA-JOCHJYFZSA-N CHEMBL538946 664256 CCCCCCCCc1ccc(cc1)c2cnc([nH]2)[C@](C)(N)CO InChI=1S/C20H31N3O/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18-14-22-19(23-18)20(2,21)15-24/h10-14,24H,3-9,15,21H2,1-2H3,(H,22,23)/t20-/m1/s1 WIDNNPWFFWXBKJ-HXUWFJFHSA-N CHEMBL564090 667900 CCCCCCCCc1ccc(cc1)c2cnc([nH]2)[C@](C)(N)CO InChI=1S/C20H31N3O/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18-14-22-19(23-18)20(2,21)15-24/h10-14,24H,3-9,15,21H2,1-2H3,(H,22,23)/t20-/m0/s1 WIDNNPWFFWXBKJ-FQEVSTJZSA-N CHEMBL551607 660734 CCCCCCCCc1ccc(cc1)c2cnc([nH]2)[C@@](C)(N)COP(=O)(O)O InChI=1S/C20H32N3O4P/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18-14-22-19(23-18)20(2,21)15-27-28(24,25)26/h10-14H,3-9,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1 MACKQKJDRGTJQY-FQEVSTJZSA-N CHEMBL564666 657237 CCCCCCCCc1ccc(cc1)c2cnc([nH]2)[C@@](C)(N)COP(=O)(O)O InChI=1S/C20H32N3O4P/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18-14-22-19(23-18)20(2,21)15-27-28(24,25)26/h10-14H,3-9,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m1/s1 MACKQKJDRGTJQY-HXUWFJFHSA-N CHEMBL1398019 921903 CCCCCCCC#Cc1ccccc1\C=N\[S+]([O-])c2ccc(C)cc2 InChI=1S/C23H27NOS/c1-3-4-5-6-7-8-9-12-21-13-10-11-14-22(21)19-24-26(25)23-17-15-20(2)16-18-23/h10-11,13-19H,3-8H2,1-2H3/b24-19+ SCVDAEQMKWHSQK-LYBHJNIJSA-N CHEMBL1465042 988926 CCCCCCCC#Cc1ccccc1\C=N\[S+]([O-])c2ccc(C)cc2 InChI=1S/C23H27NOS/c1-3-4-5-6-7-8-9-12-21-13-10-11-14-22(21)19-24-26(25)23-17-15-20(2)16-18-23/h10-11,13-19H,3-8H2,1-2H3 SCVDAEQMKWHSQK-UHFFFAOYSA-N CHEMBL476906 607535 CC(CC\C=C\CC\C=C\c1ccccc1)C[C@@]2(C)C[C@@](C)(CC(=O)O)OO2 InChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24+/m1/s1 LTMUKXRJUSZQFQ-XGURFCRMSA-N CHEMBL478527 607290 CC(CC\C=C\CC\C=C\c1ccccc1)C[C@@]2(C)C[C@@](C)(CC(=O)O)OO2 InChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24-/m1/s1 LTMUKXRJUSZQFQ-IQOZGBNLSA-N CHEMBL477072 607577 CC(CCCCCC\C=C/C=C/c1ccccc1)C[C@]2(C)C[C@](C)(CC(=O)O)OO2 InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h7,9-10,12-14,16-18,22H,4-6,8,11,15,19-21H2,1-3H3,(H,27,28)/b9-7-,16-12+/t22?,25-,26-/m1/s1 GBVSDTSXHOBZRG-DPAPXSQHSA-N CHEMBL477490 607296 CC(CCCCCC\C=C/C=C/c1ccccc1)C[C@]2(C)C[C@](C)(CC(=O)O)OO2 InChI=1S/C26H38O4/c1-22(19-25(2)21-26(3,30-29-25)20-24(27)28)15-11-8-6-4-5-7-9-12-16-23-17-13-10-14-18-23/h7,9-10,12-14,16-18,22H,4-6,8,11,15,19-21H2,1-3H3,(H,27,28)/b9-7-,16-12+/t22?,25-,26+/m1/s1 GBVSDTSXHOBZRG-YSWPFMFGSA-N CHEMBL1652261 1165332 CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@@H](CO)Cn1cnc2c(N)ncnc12 InChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m1/s1 HMMRNEAGFOALKT-AREMUKBSSA-N CHEMBL487297 600045 CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@@H](CO)Cn1cnc2c(N)ncnc12 InChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m0/s1 HMMRNEAGFOALKT-SANMLTNESA-N CHEMBL610021 709061 CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h3-4,6-7,9-10,20-21,28,30,32,36,41,43H,2,5,8,11-19,22-27H2,1H3,(H,39,42)/b4-3+,7-6+,10-9+/t30-,32-,36+,37+,38-/m1/s1 BDEAPIBOCDRCEQ-YERGJTCLSA-N CHEMBL610277 709065 CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h3-4,6-7,9-10,20-21,28,30,32,36,41,43H,2,5,8,11-19,22-27H2,1H3,(H,39,42)/b4-3+,7-6+,10-9+/t30-,32+,36-,37-,38+/m0/s1 BDEAPIBOCDRCEQ-VQYHQDFDSA-N CHEMBL610272 709049 CCCCC\C=C\C\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h6-7,9-10,20-21,28,30,32,36,41,43H,2-5,8,11-19,22-27H2,1H3,(H,39,42)/b7-6+,10-9+/t30-,32-,36+,37+,38-/m1/s1 YQYPMWNVIHIRGQ-INTNPECTSA-N CHEMBL610278 709066 CCCCC\C=C\C\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h6-7,9-10,20-21,28,30,32,36,41,43H,2-5,8,11-19,22-27H2,1H3,(H,39,42)/b7-6+,10-9+/t30-,32+,36-,37-,38+/m0/s1 YQYPMWNVIHIRGQ-VADYNSSVSA-N CHEMBL610017 709057 CCCCCCCC\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h9-10,20-21,28,30,32,36,41,43H,2-8,11-19,22-27H2,1H3,(H,39,42)/b10-9+/t30-,32-,36+,37+,38-/m1/s1 OTCSJLJCIKPFHU-HNOAMPAHSA-N CHEMBL610270 709047 CCCCCCCC\C=C\CCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H58N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h9-10,20-21,28,30,32,36,41,43H,2-8,11-19,22-27H2,1H3,(H,39,42)/b10-9+/t30-,32+,36-,37-,38+/m0/s1 OTCSJLJCIKPFHU-KGJXWXEFSA-N CHEMBL610019 709059 CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H60N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h20-21,28,30,32,36,41,43H,2-19,22-27H2,1H3,(H,39,42)/t30-,32+,36-,37-,38+/m0/s1 XOPZOYJMGKQERZ-XUBXQQAOSA-N CHEMBL610269 709046 CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C38H60N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(42)39-30-22-23-38(43)32-26-29-20-21-31(41)35-34(29)37(38,36(30)44-35)24-25-40(32)27-28-18-19-28/h20-21,28,30,32,36,41,43H,2-19,22-27H2,1H3,(H,39,42)/t30-,32-,36+,37+,38-/m1/s1 XOPZOYJMGKQERZ-CDIAVTDESA-N CHEMBL610020 709060 CCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C36H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(40)37-28-20-21-36(41)30-24-27-18-19-29(39)33-32(27)35(36,34(28)42-33)22-23-38(30)25-26-16-17-26/h18-19,26,28,30,34,39,41H,2-17,20-25H2,1H3,(H,37,40)/t28-,30-,34+,35+,36-/m1/s1 UQUGTJRIPXJMFZ-VTEORPDTSA-N CHEMBL610274 709051 CCCCCCCCCCCCCCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C36H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(40)37-28-20-21-36(41)30-24-27-18-19-29(39)33-32(27)35(36,34(28)42-33)22-23-38(30)25-26-16-17-26/h18-19,26,28,30,34,39,41H,2-17,20-25H2,1H3,(H,37,40)/t28-,30+,34-,35-,36+/m0/s1 UQUGTJRIPXJMFZ-YYQFEISMSA-N CHEMBL451312 614925 CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2 InChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32+,33-/m0/s1 OITCZADOYPEICM-SSNHPIBPSA-N CHEMBL453289 614849 CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2 InChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32-,33-/m0/s1 OITCZADOYPEICM-YRCZKMHPSA-N CHEMBL1818523 1270722 CCCCCCCCCCCCn1nnc(CC(=O)O)n1 InChI=1S/C15H28N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-17-14(16-18-19)13-15(20)21/h2-13H2,1H3,(H,20,21) XXSUYIPTSOFKRD-UHFFFAOYSA-N CHEMBL1823943 1274039 CCCCCCCCCCCCn1nnc(CC(=O)O)n1 InChI=1S/C15H28N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-17-14(16-18-19)13-15(20)21/h2-13H2,1H3,(H,20,21) XXSUYIPTSOFKRD-UHFFFAOYSA-N CHEMBL444757 614381 CCCCCCCCCCCC(=O)c1c(O)c([C@H]2C[C@H](Oc3cc(O)ccc23)c4ccc(O)cc4)c(O)c(C(=O)CCCCCCCCCCC)c1O InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3/t35-,38+/m1/s1 CEJAYJCUSZHYDS-UXMGRTHOSA-N CHEMBL448124 614379 CCCCCCCCCCCC(=O)c1c(O)c([C@H]2C[C@H](Oc3cc(O)ccc23)c4ccc(O)cc4)c(O)c(C(=O)CCCCCCCCCCC)c1O InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3/t35-,38-/m0/s1 CEJAYJCUSZHYDS-LFGICVIVSA-N CHEMBL452963 614378 CCCCCCCCCCCC(=O)c1c(O)c([C@H]2C[C@H](Oc3cc(O)ccc23)c4ccc(O)cc4)c(O)c(C(=O)CCCCCCCCCCC)c1O InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3/t35-,38-/m1/s1 CEJAYJCUSZHYDS-FOYYQAIFSA-N CHEMBL500796 614380 CCCCCCCCCCCC(=O)c1c(O)c([C@H]2C[C@H](Oc3cc(O)ccc23)c4ccc(O)cc4)c(O)c(C(=O)CCCCCCCCCCC)c1O InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3/t35-,38+/m0/s1 CEJAYJCUSZHYDS-ZGAWMTGXSA-N CHEMBL1811922 1267100 CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O InChI=1S/C16H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1 YYLFSIAHXSJQKX-AWEZNQCLSA-N CHEMBL1818524 1270723 CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O InChI=1S/C16H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1 YYLFSIAHXSJQKX-AWEZNQCLSA-N CHEMBL1814828 1269875 CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O InChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 DTKPMZLHSRTKNJ-AWEZNQCLSA-N CHEMBL1823931 1274027 CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O InChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 DTKPMZLHSRTKNJ-AWEZNQCLSA-N CHEMBL541708 660027 CC(=CCC\C(=C\C[C@H]1C[C@]2(CC=C(C)C)C(=O)C3=C(Oc4cc(O)c(O)cc4C3=O)[C@](CC=C(C)C)(C2=O)C1(C)C)\C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+/t26-,37+,38-/m1/s1 GXYVUXJLRPVWEK-FBIDHVQTSA-N CHEMBL552959 665305 CC(=CCC\C(=C\C[C@H]1C[C@]2(CC=C(C)C)C(=O)C3=C(Oc4cc(O)c(O)cc4C3=O)[C@](CC=C(C)C)(C2=O)C1(C)C)\C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+/t26-,37-,38+/m0/s1 GXYVUXJLRPVWEK-YRYFZAEHSA-N CHEMBL556730 666892 CCCCCCCC[C@H](O)[C@H](O)\C=C\C(O)CCCCC(=O)O InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15?,16-,17-/m1/s1 KFPLVZLISLBBSJ-BUXHKSIZSA-N CHEMBL562101 656282 CCCCCCCC[C@H](O)[C@H](O)\C=C\C(O)CCCCC(=O)O InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15?,16-,17+/m0/s1 KFPLVZLISLBBSJ-SXCVBOOLSA-N CHEMBL582444 686350 CCCCCCCCN[C@H](C)[C@H](O)c1ccc(SC(C)C)cc1 InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20+/m0/s1 BFCDFTHTSVTWOG-FXAWDEMLSA-N CHEMBL588119 686555 CCCCCCCCN[C@H](C)[C@H](O)c1ccc(SC(C)C)cc1 InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1 BFCDFTHTSVTWOG-YLJYHZDGSA-N CHEMBL1088939 719028 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InChI=1S/C45H59N5O9/c1-8-10-11-12-15-57-25(7)38-23(5)31-17-30-22(4)27(13-14-37(53)50-59-45-44(56)43(55)42(54)36(20-51)58-45)40(48-30)28-16-35(52)39-24(6)32(49-41(28)39)18-33-26(9-2)21(3)29(46-33)19-34(38)47-31/h17-19,22,25,27,36,42-45,47,49,51,54-56H,8-16,20H2,1-7H3,(H,50,53)/b29-19-,30-17-,31-17-,32-18-,33-18-,34-19-,40-28-/t22-,25?,27-,36+,42+,43-,44+,45-/m0/s1 IGZIOBRPPALGCE-CCYWVTBDSA-N CHEMBL304923 196555 CCCC[C@@](C)(O)[C@H]1[C@@H]2CCN3CC[C@]45[C@@H]6Oc7c(O)ccc(CC3[C@]24C=C[C@]16OC)c57 InChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26-20-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-11,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22-,23-,24-,25-,26+,27-/m1/s1 YRNWQXDPCCQSGA-NMARNSLISA-N CHEMBL64112 196628 CCCC[C@@](C)(O)[C@H]1[C@@H]2CCN3CC[C@]45[C@@H]6Oc7c(O)ccc(CC3[C@]24C=C[C@]16OC)c57 InChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26-20-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-11,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22+,23+,24+,25+,26-,27+/m0/s1 YRNWQXDPCCQSGA-WQJDXQFSSA-N CHEMBL1509318 1033202 CCCCCC(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3ccc(OC)c(OC)c3)CC1 InChI=1S/C27H39N3O5/c1-4-5-6-7-27(33)30-14-12-29(13-15-30)11-10-28-19-22-23(31)16-21(17-24(22)32)20-8-9-25(34-2)26(18-20)35-3/h8-9,18-19,21,31H,4-7,10-17H2,1-3H3 CONSESCKONLXFY-UHFFFAOYSA-N CHEMBL1871558 1312129 CCCCCC(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3ccc(OC)c(OC)c3)CC1 InChI=1S/C27H39N3O5/c1-4-5-6-7-27(33)30-14-12-29(13-15-30)11-10-28-19-22-23(31)16-21(17-24(22)32)20-8-9-25(34-2)26(18-20)35-3/h8-9,18-19,21,31H,4-7,10-17H2,1-3H3/b28-19+ CONSESCKONLXFY-TURZUDJPSA-N CHEMBL1547193 1071077 CCCCCC(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3cccs3)CC1 InChI=1S/C23H33N3O3S/c1-2-3-4-7-23(29)26-12-10-25(11-13-26)9-8-24-17-19-20(27)15-18(16-21(19)28)22-6-5-14-30-22/h5-6,14,17-18,27H,2-4,7-13,15-16H2,1H3 ZCILKYVWRGTBCL-UHFFFAOYSA-N CHEMBL1901965 1342536 CCCCCC(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3cccs3)CC1 InChI=1S/C23H33N3O3S/c1-2-3-4-7-23(29)26-12-10-25(11-13-26)9-8-24-17-19-20(27)15-18(16-21(19)28)22-6-5-14-30-22/h5-6,14,17-18,27H,2-4,7-13,15-16H2,1H3/b24-17+ ZCILKYVWRGTBCL-JJIBRWJFSA-N CHEMBL1310001 833885 CCCCCC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C11H15N3O4/c1-2-3-4-5-10(15)13-12-8-9-6-7-11(18-9)14(16)17/h6-8H,2-5H2,1H3,(H,13,15) YTNRXSKHWJUPPW-UHFFFAOYSA-N CHEMBL1733454 1214185 CCCCCC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C11H15N3O4/c1-2-3-4-5-10(15)13-12-8-9-6-7-11(18-9)14(16)17/h6-8H,2-5H2,1H3,(H,13,15)/b12-8+ YTNRXSKHWJUPPW-XYOKQWHBSA-N CHEMBL508331 557844 CC(C)(C[C@@H]1CC[C@@H](CC1)N(C2CC2)C(=O)c3ccc(cc3)[C@@](C)(O)C(F)(F)F)C#N InChI=1S/C24H31F3N2O2/c1-22(2,15-28)14-16-4-10-19(11-5-16)29(20-12-13-20)21(30)17-6-8-18(9-7-17)23(3,31)24(25,26)27/h6-9,16,19-20,31H,4-5,10-14H2,1-3H3/t16-,19-,23-/m0/s1 PZBZXZHGYMAIMC-NVVBAYIOSA-N CHEMBL523600 557901 CC(C)(C[C@@H]1CC[C@@H](CC1)N(C2CC2)C(=O)c3ccc(cc3)[C@@](C)(O)C(F)(F)F)C#N InChI=1S/C24H31F3N2O2/c1-22(2,15-28)14-16-4-10-19(11-5-16)29(20-12-13-20)21(30)17-6-8-18(9-7-17)23(3,31)24(25,26)27/h6-9,16,19-20,31H,4-5,10-14H2,1-3H3/t16-,19+,23-/m0/s1 PZBZXZHGYMAIMC-QUZZAMIASA-N CHEMBL1627243 1150134 CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@H](NC(=O)CCCCNC(=O)[C@H](CC(=O)N)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N InChI=1S/C42H63N9O13S/c1-24(2)19-28-39(61)49-29(20-25-12-14-26(52)15-13-25)40(62)51-42(16-5-3-6-17-42)41(63)50-30(21-32(43)53)37(59)45-18-7-4-10-33(54)47-31(36(44)58)22-65(64)23-34(55)46-27(38(60)48-28)9-8-11-35(56)57/h12-15,24,27-31,52H,3-11,16-23H2,1-2H3,(H2,43,53)(H2,44,58)(H,45,59)(H,46,55)(H,47,54)(H,48,60)(H,49,61)(H,50,63)(H,51,62)(H,56,57)/t27-,28-,29-,30-,31-,65-/m0/s1 YNWUNFGKJHUKJS-MWNZNSOUSA-N CHEMBL379915 440769 CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@H](NC(=O)CCCCNC(=O)[C@H](CC(=O)N)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N InChI=1S/C42H63N9O13S/c1-24(2)19-28-39(61)49-29(20-25-12-14-26(52)15-13-25)40(62)51-42(16-5-3-6-17-42)41(63)50-30(21-32(43)53)37(59)45-18-7-4-10-33(54)47-31(36(44)58)22-65(64)23-34(55)46-27(38(60)48-28)9-8-11-35(56)57/h12-15,24,27-31,52H,3-11,16-23H2,1-2H3,(H2,43,53)(H2,44,58)(H,45,59)(H,46,55)(H,47,54)(H,48,60)(H,49,61)(H,50,63)(H,51,62)(H,56,57)/t27-,28-,29-,30-,31-,65?/m0/s1 YNWUNFGKJHUKJS-RLESCGPSSA-N CHEMBL472950 557646 CC\C=C/[C@H]1O[C@@H]1C2=C(C)C(=O)[C@@]3(O2)[C@@H](O)[C@](NC3=O)(OC)C(=O)c4ccccc4 InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19+,21+,22+/m0/s1 UCUHTBUWKCQZNJ-HEXMCVDWSA-N CHEMBL473144 557579 CC\C=C/[C@H]1O[C@@H]1C2=C(C)C(=O)[C@@]3(O2)[C@@H](O)[C@](NC3=O)(OC)C(=O)c4ccccc4 InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19-,21-,22-/m1/s1 UCUHTBUWKCQZNJ-WZNGDJORSA-N CHEMBL592420 697417 CC(C)C[C@@H](CO)NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2 InChI=1S/C19H26N2O5/c1-12(2)8-14(11-22)20-18(23)16-17-19(24)21(10-15(25-16)26-17)9-13-6-4-3-5-7-13/h3-7,12,14-17,22H,8-11H2,1-2H3,(H,20,23)/t14-,15+,16+,17-/m1/s1 YLFMGINTBAGZCH-LTIDMASMSA-N CHEMBL600032 697416 CC(C)C[C@@H](CO)NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2 InChI=1S/C19H26N2O5/c1-12(2)8-14(11-22)20-18(23)16-17-19(24)21(10-15(25-16)26-17)9-13-6-4-3-5-7-13/h3-7,12,14-17,22H,8-11H2,1-2H3,(H,20,23)/t14-,15-,16-,17+/m1/s1 YLFMGINTBAGZCH-VQHPVUNQSA-N CHEMBL560248 654846 CC(C)C[C@H](N(CC1CCC1)c2ccc(C#N)c(Cl)c2)c3nnnn3C InChI=1S/C19H25ClN6/c1-13(2)9-18(19-22-23-24-25(19)3)26(12-14-5-4-6-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,13-14,18H,4-6,9,12H2,1-3H3/t18-/m0/s1 NRNKWZJLUHDQSO-SFHVURJKSA-N CHEMBL560249 654847 CC(C)C[C@H](N(CC1CCC1)c2ccc(C#N)c(Cl)c2)c3nnnn3C InChI=1S/C19H25ClN6/c1-13(2)9-18(19-22-23-24-25(19)3)26(12-14-5-4-6-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,13-14,18H,4-6,9,12H2,1-3H3/t18-/m1/s1 NRNKWZJLUHDQSO-GOSISDBHSA-N CHEMBL496682 622334 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc3CCCCc23)B(O)O InChI=1S/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-5,8-10,12,14,17,22-23,31-32H,6-7,11,13,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23+/m0/s1 MZHTUAPXZCUHOQ-XZOQPEGZSA-N CHEMBL499504 622226 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc3CCCCc23)B(O)O InChI=1S/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-5,8-10,12,14,17,22-23,31-32H,6-7,11,13,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1 MZHTUAPXZCUHOQ-GOTSBHOMSA-N CHEMBL325041 287372 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 GXJABQQUPOEUTA-RDJZCZTQSA-N CHEMBL524664 622227 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1 GXJABQQUPOEUTA-DOTOQJQBSA-N CHEMBL504464 623185 CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]2CCCc3ccccc23)B4O[C@H]5C[C@H]6C[C@H](C6(C)C)[C@]5(C)O4 InChI=1S/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-10,12-14,16,22,25,27-31H,11,15,17-21H2,1-5H3,(H,37,39)(H,38,40)/t25-,27+,28-,29-,30+,31-,35-/m0/s1 VOTDVUBZDFZSLV-YADVNKIHSA-N CHEMBL506562 623184 CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]2CCCc3ccccc23)B4O[C@H]5C[C@H]6C[C@H](C6(C)C)[C@]5(C)O4 InChI=1S/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-10,12-14,16,22,25,27-31H,11,15,17-21H2,1-5H3,(H,37,39)(H,38,40)/t25-,27-,28-,29-,30+,31-,35-/m0/s1 VOTDVUBZDFZSLV-KGUYINGYSA-N CHEMBL1802893 1263982 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C32H48N6O10/c1-17(2)13-22(35-28(43)21(34-19(5)39)11-12-26(33)40)29(44)37-24(16-27(41)42)31(46)36-23(14-18(3)4)30(45)38-25(32(47)48)15-20-9-7-6-8-10-20/h6-10,17-18,21-25H,11-16H2,1-5H3,(H2,33,40)(H,34,39)(H,35,43)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,47,48)/t21-,22-,23-,24-,25-/m0/s1 GUYPSPYYEGXQDZ-KEOOTSPTSA-N CHEMBL1824973 1275079 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C32H48N6O10/c1-17(2)13-22(35-28(43)21(34-19(5)39)11-12-26(33)40)29(44)37-24(16-27(41)42)31(46)36-23(14-18(3)4)30(45)38-25(32(47)48)15-20-9-7-6-8-10-20/h6-10,17-18,21-25H,11-16H2,1-5H3,(H2,33,40)(H,34,39)(H,35,43)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,47,48)/t21-,22-,23-,24-,25-/m0/s1 GUYPSPYYEGXQDZ-KEOOTSPTSA-N CHEMBL1170638 750314 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O InChI=1S/C34H57N9O8/c1-18(2)15-25(30(47)39-20(5)28(45)40-24(33(50)51)13-10-14-38-34(36)37)42-32(49)27(21(6)44)43-31(48)26(16-19(3)4)41-29(46)23(35)17-22-11-8-7-9-12-22/h7-9,11-12,18-21,23-27,44H,10,13-17,35H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)(H,43,48)(H,50,51)(H4,36,37,38)/t20-,21+,23-,24-,25-,26-,27-/m0/s1 OBDAANRZAJHREA-XCPBJYSRSA-N CHEMBL1170649 750325 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O InChI=1S/C34H57N9O8/c1-18(2)15-25(30(47)39-20(5)28(45)40-24(33(50)51)13-10-14-38-34(36)37)42-32(49)27(21(6)44)43-31(48)26(16-19(3)4)41-29(46)23(35)17-22-11-8-7-9-12-22/h7-9,11-12,18-21,23-27,44H,10,13-17,35H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)(H,43,48)(H,50,51)(H4,36,37,38)/t20-,21+,23-,24+,25-,26-,27-/m0/s1 OBDAANRZAJHREA-ZROMGOQPSA-N CHEMBL1802892 1263981 CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C30H46N6O9/c1-16(2)12-20(33-26(40)19(31)10-11-24(32)37)27(41)35-22(15-25(38)39)29(43)34-21(13-17(3)4)28(42)36-23(30(44)45)14-18-8-6-5-7-9-18/h5-9,16-17,19-23H,10-15,31H2,1-4H3,(H2,32,37)(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/t19-,20-,21-,22-,23-/m0/s1 MREUTGVQQVOOCI-VUBDRERZSA-N CHEMBL1824971 1275077 CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C30H46N6O9/c1-16(2)12-20(33-26(40)19(31)10-11-24(32)37)27(41)35-22(15-25(38)39)29(43)34-21(13-17(3)4)28(42)36-23(30(44)45)14-18-8-6-5-7-9-18/h5-9,16-17,19-23H,10-15,31H2,1-4H3,(H2,32,37)(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/t19-,20-,21-,22-,23-/m0/s1 MREUTGVQQVOOCI-VUBDRERZSA-N CHEMBL229392 480804 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H30N4O3/c1-16(2)14-21(15-29)25-24(31)22(17(3)4)26-23(30)18-10-12-20(13-11-18)28-27-19-8-6-5-7-9-19/h5-13,15-17,21-22H,14H2,1-4H3,(H,25,31)(H,26,30)/b28-27+/t21-,22-/m0/s1 MEDIZBOJLLOEPZ-HCNWAXQFSA-N CHEMBL229501 480812 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H30N4O3/c1-16(2)14-21(15-29)25-24(31)22(17(3)4)26-23(30)18-10-12-20(13-11-18)28-27-19-8-6-5-7-9-19/h5-13,15-17,21-22H,14H2,1-4H3,(H,25,31)(H,26,30)/b28-27-/t21-,22-/m0/s1 MEDIZBOJLLOEPZ-CGOVDPIQSA-N CHEMBL229393 480806 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(c1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H30N4O3/c1-16(2)13-21(15-29)25-24(31)22(17(3)4)26-23(30)18-9-8-12-20(14-18)28-27-19-10-6-5-7-11-19/h5-12,14-17,21-22H,13H2,1-4H3,(H,25,31)(H,26,30)/b28-27+/t21-,22-/m0/s1 IGNYVABQSQGYGN-HCNWAXQFSA-N CHEMBL376768 480813 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(c1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H30N4O3/c1-16(2)13-21(15-29)25-24(31)22(17(3)4)26-23(30)18-9-8-12-20(14-18)28-27-19-10-6-5-7-11-19/h5-12,14-17,21-22H,13H2,1-4H3,(H,25,31)(H,26,30)/b28-27-/t21-,22-/m0/s1 IGNYVABQSQGYGN-CGOVDPIQSA-N CHEMBL229502 480814 CC(C)C[C@H](NC(=O)[C@@H](NCS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H32N4O4S/c1-17(2)14-21(15-29)26-24(30)23(18(3)4)25-16-33(31,32)22-12-10-20(11-13-22)28-27-19-8-6-5-7-9-19/h5-13,15,17-18,21,23,25H,14,16H2,1-4H3,(H,26,30)/b28-27-/t21-,23-/m0/s1 SPMDIJHITWCGEV-AHXKDEHYSA-N CHEMBL374842 480808 CC(C)C[C@H](NC(=O)[C@@H](NCS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2)C(C)C)C=O InChI=1S/C24H32N4O4S/c1-17(2)14-21(15-29)26-24(30)23(18(3)4)25-16-33(31,32)22-12-10-20(11-13-22)28-27-19-8-6-5-7-9-19/h5-13,15,17-18,21,23,25H,14,16H2,1-4H3,(H,26,30)/b28-27+/t21-,23-/m0/s1 SPMDIJHITWCGEV-JJJYQRMDSA-N CHEMBL557282 667251 CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(OS(=O)(=O)O)c(Cl)c1)C(=O)N2[C@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)N[C@H](CCCNC(=N)N)C=O InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)/t18-,19+,20+,22+,23-,24-,25+/m0/s1 CUWDICYBIPXADQ-WDSRYGJSSA-N CHEMBL564258 661965 CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(OS(=O)(=O)O)c(Cl)c1)C(=O)N2[C@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)N[C@H](CCCNC(=N)N)C=O InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)/t18-,19-,20+,22+,23-,24-,25+/m0/s1 CUWDICYBIPXADQ-ADSAJTLWSA-N CHEMBL551352 664773 CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 InChI=1S/C26H29NO10/c1-12(2)8-15(27-25(34)37-26(3,4)5)24(33)36-23-21(32)20-18(31)10-14(28)11-19(20)35-22(23)13-6-7-16(29)17(30)9-13/h6-7,9-12,15,28-31H,8H2,1-5H3,(H,27,34)/t15-/m0/s1 BGUXPSFPYQBUCW-HNNXBMFYSA-N CHEMBL551547 664774 CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 InChI=1S/C26H29NO10/c1-12(2)8-15(27-25(34)37-26(3,4)5)24(33)36-23-21(32)20-18(31)10-14(28)11-19(20)35-22(23)13-6-7-16(29)17(30)9-13/h6-7,9-12,15,28-31H,8H2,1-5H3,(H,27,34)/t15-/m1/s1 BGUXPSFPYQBUCW-OAHLLOKOSA-N CHEMBL551479 662845 CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O InChI=1S/C23H30O4S/c1-4-5-10-22(23(24)25)28-20-13-11-19(12-14-20)26-15-7-16-27-21-9-6-8-17(2)18(21)3/h6,8-9,11-14,22H,4-5,7,10,15-16H2,1-3H3,(H,24,25)/t22-/m1/s1 SPSCEYHKPUTWNP-JOCHJYFZSA-N CHEMBL551480 662846 CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O InChI=1S/C23H30O4S/c1-4-5-10-22(23(24)25)28-20-13-11-19(12-14-20)26-15-7-16-27-21-9-6-8-17(2)18(21)3/h6,8-9,11-14,22H,4-5,7,10,15-16H2,1-3H3,(H,24,25)/t22-/m0/s1 SPSCEYHKPUTWNP-QFIPXVFZSA-N CHEMBL1170076 749516 CCCC[C@H](Sc1nc(OCCc2ccccc2)cc(OCCc3ccccc3)n1)C(=O)O InChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30)/t22-/m0/s1 KYRBYBXVVWQIJQ-QFIPXVFZSA-N CHEMBL1173564 751129 CCCC[C@H](Sc1nc(OCCc2ccccc2)cc(OCCc3ccccc3)n1)C(=O)O InChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30)/t22-/m1/s1 KYRBYBXVVWQIJQ-JOCHJYFZSA-N CHEMBL1607819 1131703 CCCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)c3occc3)C(=O)N4C=CC=CC4=N2 InChI=1S/C24H24N4O5/c1-3-5-7-13-28-20-16(23(30)27-12-8-6-11-19(27)25-20)15-17(24(31)32-4-2)21(28)26-22(29)18-10-9-14-33-18/h6,8-12,14-15H,3-5,7,13H2,1-2H3 LAPVHTKJGUOWBK-UHFFFAOYSA-N CHEMBL1728026 1208757 CCCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)c3occc3)C(=O)N4C=CC=CC4=N2 InChI=1S/C24H24N4O5/c1-3-5-7-13-28-20-16(23(30)27-12-8-6-11-19(27)25-20)15-17(24(31)32-4-2)21(28)26-22(29)18-10-9-14-33-18/h6,8-12,14-15H,3-5,7,13H2,1-2H3/b26-21- LAPVHTKJGUOWBK-QLYXXIJNSA-N CHEMBL606607 709859 CC(C)CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C27H30N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3/t21-,25-,26+,27-/m1/s1 BEVXSLFDRXFERL-ORZNUPDKSA-N CHEMBL611703 709309 CC(C)CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C27H30N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3/t21-,25+,26+,27-/m1/s1 BEVXSLFDRXFERL-NVSKSXHLSA-N CHEMBL607484 709855 CCCCCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C27H30N2O3/c1-2-3-6-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31)21(29)14-16)17-7-4-5-8-19(17)28-23/h4-5,7-10,21,25,28,30-31H,2-3,6,11-15H2,1H3/t21-,25-,26+,27-/m1/s1 YZUKMCNAQHMHIQ-ORZNUPDKSA-N CHEMBL611701 709307 CCCCCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C27H30N2O3/c1-2-3-6-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31)21(29)14-16)17-7-4-5-8-19(17)28-23/h4-5,7-10,21,25,28,30-31H,2-3,6,11-15H2,1H3/t21-,25+,26+,27-/m1/s1 YZUKMCNAQHMHIQ-NVSKSXHLSA-N CHEMBL1669450 1168407 C(CCCC\N=C\1/N2CCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCC5=Nc6ccccc46 InChI=1S/C30H36N6/c1(3-9-19-31-29-23-13-5-7-15-25(23)33-27-17-11-21-35(27)29)2-4-10-20-32-30-24-14-6-8-16-26(24)34-28-18-12-22-36(28)30/h5-8,13-16H,1-4,9-12,17-22H2 PTHMERWLLKXUPI-UHFFFAOYSA-N CHEMBL213609 456803 C(CCCC\N=C\1/N2CCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCC5=Nc6ccccc46 InChI=1S/C30H36N6/c1(3-9-19-31-29-23-13-5-7-15-25(23)33-27-17-11-21-35(27)29)2-4-10-20-32-30-24-14-6-8-16-26(24)34-28-18-12-22-36(28)30/h5-8,13-16H,1-4,9-12,17-22H2/b31-29-,32-30- PTHMERWLLKXUPI-SZDCHMHBSA-N CHEMBL1669455 1168412 C(CCCC\N=C\1/N2CCCCCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCCCCC5=Nc6ccccc46 InChI=1S/C36H48N6/c1(5-15-25-37-35-29-19-11-13-21-31(29)39-33-23-9-3-7-17-27-41(33)35)2-6-16-26-38-36-30-20-12-14-22-32(30)40-34-24-10-4-8-18-28-42(34)36/h11-14,19-22H,1-10,15-18,23-28H2 IMQLTHGMTZPIHZ-UHFFFAOYSA-N CHEMBL213889 456716 C(CCCC\N=C\1/N2CCCCCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCCCCC5=Nc6ccccc46 InChI=1S/C36H48N6/c1(5-15-25-37-35-29-19-11-13-21-31(29)39-33-23-9-3-7-17-27-41(33)35)2-6-16-26-38-36-30-20-12-14-22-32(30)40-34-24-10-4-8-18-28-42(34)36/h11-14,19-22H,1-10,15-18,23-28H2/b37-35-,38-36- IMQLTHGMTZPIHZ-JXPYRENWSA-N CHEMBL590039 703057 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CCC[C@H](O)C4 InChI=1S/C32H43N5O7/c1-2-3-7-19-44-32(43)36-17-15-35(16-18-36)31(42)26(12-13-29(39)40)34-30(41)28-21-24(37-14-8-11-25(38)22-37)20-27(33-28)23-9-5-4-6-10-23/h4-6,9-10,20-21,25-26,38H,2-3,7-8,11-19,22H2,1H3,(H,34,41)(H,39,40)/t25-,26+/m1/s1 IVOQNAUOSVRACT-FTJBHMTQSA-N CHEMBL590255 703056 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CCC[C@H](O)C4 InChI=1S/C32H43N5O7/c1-2-3-7-19-44-32(43)36-17-15-35(16-18-36)31(42)26(12-13-29(39)40)34-30(41)28-21-24(37-14-8-11-25(38)22-37)20-27(33-28)23-9-5-4-6-10-23/h4-6,9-10,20-21,25-26,38H,2-3,7-8,11-19,22H2,1H3,(H,34,41)(H,39,40)/t25-,26-/m0/s1 IVOQNAUOSVRACT-UIOOFZCWSA-N CHEMBL590260 703076 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)C(=O)N5CCCC5 InChI=1S/C36H48N6O7/c1-2-3-9-22-49-36(48)41-20-18-40(19-21-41)35(47)29(12-13-32(43)44)38-33(45)31-24-28(23-30(37-31)26-10-5-4-6-11-26)42-17-14-27(25-42)34(46)39-15-7-8-16-39/h4-6,10-11,23-24,27,29H,2-3,7-9,12-22,25H2,1H3,(H,38,45)(H,43,44)/t27-,29-/m0/s1 LPQOHXBXVPFPFO-YTMVLYRLSA-N CHEMBL601485 703077 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)C(=O)N5CCCC5 InChI=1S/C36H48N6O7/c1-2-3-9-22-49-36(48)41-20-18-40(19-21-41)35(47)29(12-13-32(43)44)38-33(45)31-24-28(23-30(37-31)26-10-5-4-6-11-26)42-17-14-27(25-42)34(46)39-15-7-8-16-39/h4-6,10-11,23-24,27,29H,2-3,7-9,12-22,25H2,1H3,(H,38,45)(H,43,44)/t27-,29+/m1/s1 LPQOHXBXVPFPFO-PXJZQJOASA-N CHEMBL601483 703074 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)C(=O)N(CC)CC InChI=1S/C36H50N6O7/c1-4-7-11-22-49-36(48)41-20-18-40(19-21-41)35(47)29(14-15-32(43)44)38-33(45)31-24-28(23-30(37-31)26-12-9-8-10-13-26)42-17-16-27(25-42)34(46)39(5-2)6-3/h8-10,12-13,23-24,27,29H,4-7,11,14-22,25H2,1-3H3,(H,38,45)(H,43,44)/t27-,29-/m0/s1 HGLFTLWQACJOLO-YTMVLYRLSA-N CHEMBL601484 703075 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)C(=O)N(CC)CC InChI=1S/C36H50N6O7/c1-4-7-11-22-49-36(48)41-20-18-40(19-21-41)35(47)29(14-15-32(43)44)38-33(45)31-24-28(23-30(37-31)26-12-9-8-10-13-26)42-17-16-27(25-42)34(46)39(5-2)6-3/h8-10,12-13,23-24,27,29H,4-7,11,14-22,25H2,1-3H3,(H,38,45)(H,43,44)/t27-,29+/m1/s1 HGLFTLWQACJOLO-PXJZQJOASA-N CHEMBL601277 703072 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)N(C)C InChI=1S/C33H46N6O6/c1-4-5-9-20-45-33(44)38-18-16-37(17-19-38)32(43)27(12-13-30(40)41)35-31(42)29-22-26(39-15-14-25(23-39)36(2)3)21-28(34-29)24-10-7-6-8-11-24/h6-8,10-11,21-22,25,27H,4-5,9,12-20,23H2,1-3H3,(H,35,42)(H,40,41)/t25-,27-/m0/s1 DGKHFUWKKKMIHF-BDYUSTAISA-N CHEMBL601482 703073 CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC[C@@H](C4)N(C)C InChI=1S/C33H46N6O6/c1-4-5-9-20-45-33(44)38-18-16-37(17-19-38)32(43)27(12-13-30(40)41)35-31(42)29-22-26(39-15-14-25(23-39)36(2)3)21-28(34-29)24-10-7-6-8-11-24/h6-8,10-11,21-22,25,27H,4-5,9,12-20,23H2,1-3H3,(H,35,42)(H,40,41)/t25-,27+/m1/s1 DGKHFUWKKKMIHF-VPUSJEBWSA-N CHEMBL1870160 1310731 CC(C)CC(=O)N1C\C=C/C[C@H](N(Cc2ccc(Cl)cc2)C(=O)[C@@H]1Cc3ccccc3)c4ccc(Cl)cc4 InChI=1S/C32H34Cl2N2O2/c1-23(2)20-31(37)35-19-7-6-10-29(26-13-17-28(34)18-14-26)36(22-25-11-15-27(33)16-12-25)32(38)30(35)21-24-8-4-3-5-9-24/h3-9,11-18,23,29-30H,10,19-22H2,1-2H3/b7-6-/t29-,30-/m0/s1 KJNBQAOBBJBTSL-GXIWQNFMSA-N CHEMBL1874139 1314710 CC(C)CC(=O)N1C\C=C/C[C@H](N(Cc2ccc(Cl)cc2)C(=O)[C@@H]1Cc3ccccc3)c4ccc(Cl)cc4 InChI=1S/C32H34Cl2N2O2/c1-23(2)20-31(37)35-19-7-6-10-29(26-13-17-28(34)18-14-26)36(22-25-11-15-27(33)16-12-25)32(38)30(35)21-24-8-4-3-5-9-24/h3-9,11-18,23,29-30H,10,19-22H2,1-2H3/t29-,30-/m0/s1 KJNBQAOBBJBTSL-KYJUHHDHSA-N CHEMBL550424 661936 CC(C)(CC(=O)NC1CC1)CC(=O)N[C@@H]2C3CC4CC2C[C@](O)(C4)C3 InChI=1S/C20H32N2O3/c1-19(2,10-16(23)21-15-3-4-15)11-17(24)22-18-13-5-12-6-14(18)9-20(25,7-12)8-13/h12-15,18,25H,3-11H2,1-2H3,(H,21,23)(H,22,24)/t12?,13?,14?,18-,20- ZQTYSHNSWFSRTJ-MMSAGYDNSA-N CHEMBL552519 663604 CC(C)(CC(=O)NC1CC1)CC(=O)N[C@@H]2C3CC4CC2C[C@](O)(C4)C3 InChI=1S/C20H32N2O3/c1-19(2,10-16(23)21-15-3-4-15)11-17(24)22-18-13-5-12-6-14(18)9-20(25,7-12)8-13/h12-15,18,25H,3-11H2,1-2H3,(H,21,23)(H,22,24)/t12?,13?,14?,18-,20+ ZQTYSHNSWFSRTJ-SOPKXULZSA-N CHEMBL554377 667531 C\C=C(/C)\C(=O)O[C@@H]1[C@H](O)\C(=C\[C@]23O[C@]2(C[C@@H](C)[C@H]3OC(=O)c4ccccc4)C(=O)[C@@H](C)[C@H](OC(=O)C)[C@H]5[C@@H]1C5(C)C)\C InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9+,18-15+/t19-,20-,23+,24-,25-,26-,27+,29+,33+,34+/m1/s1 FYGIUALPJJOYCO-OFBPKHAKSA-N CHEMBL555262 656856 C\C=C(/C)\C(=O)O[C@@H]1[C@H](O)\C(=C\[C@]23O[C@]2(C[C@@H](C)[C@H]3OC(=O)c4ccccc4)C(=O)[C@@H](C)[C@H](OC(=O)C)[C@H]5[C@@H]1C5(C)C)\C InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9+,18-15+/t19-,20+,23-,24+,25+,26+,27-,29-,33-,34-/m0/s1 FYGIUALPJJOYCO-DQOMFPQGSA-N CHEMBL1616433 1139384 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1 NPGNOVNWUSPMDP-HLLBOEOZSA-N CHEMBL1650818 1162842 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 NPGNOVNWUSPMDP-UTEPHESZSA-N CHEMBL447013 566653 CC(C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC(=C[C@H]12)C InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15-,16-/m1/s1 SRYJMNDTUAKSRD-KLHDSHLOSA-N CHEMBL457458 566655 CC(C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC(=C[C@H]12)C InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15+,16-/m0/s1 SRYJMNDTUAKSRD-JJXSEGSLSA-N CHEMBL461284 547363 CC(C)[C@@H]1C[C@@H](CCN1c2ccccc2)OC(c3ccccc3)c4ccccc4 InChI=1S/C27H31NO/c1-21(2)26-20-25(18-19-28(26)24-16-10-5-11-17-24)29-27(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25-27H,18-20H2,1-2H3/t25-,26+/m0/s1 JJYFATIJRSJXEC-IZZNHLLZSA-N CHEMBL517735 547364 CC(C)[C@@H]1C[C@@H](CCN1c2ccccc2)OC(c3ccccc3)c4ccccc4 InChI=1S/C27H31NO/c1-21(2)26-20-25(18-19-28(26)24-16-10-5-11-17-24)29-27(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25-27H,18-20H2,1-2H3/t25-,26-/m0/s1 JJYFATIJRSJXEC-UIOOFZCWSA-N CHEMBL459633 547449 CC(C)[C@@H]1C[C@@H](CCN1C)OC(c2ccccc2)c3ccccc3 InChI=1S/C22H29NO/c1-17(2)21-16-20(14-15-23(21)3)24-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/t20-,21+/m0/s1 IEZNENQPFVMLHV-LEWJYISDSA-N CHEMBL461080 547361 CC(C)[C@@H]1C[C@@H](CCN1C)OC(c2ccccc2)c3ccccc3 InChI=1S/C22H29NO/c1-17(2)21-16-20(14-15-23(21)3)24-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20-22H,14-16H2,1-3H3/t20-,21-/m0/s1 IEZNENQPFVMLHV-SFTDATJTSA-N CHEMBL552993 657973 CC(C)[C@@H]1N[C@H](CCCCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)C(F)(F)F InChI=1S/C36H48F3N5O7S/c1-4-24-17-35(24,33(47)42-52(49,50)26-14-15-26)41-31(45)28-16-25-19-44(28)32(46)30(21(2)3)40-29(36(37,38)39)13-8-6-5-7-10-22-11-9-12-23-18-43(20-27(22)23)34(48)51-25/h4,9,11-12,21,24-26,28-30,40H,1,5-8,10,13-20H2,2-3H3,(H,41,45)(H,42,47)/t24-,25-,28+,29+,30+,35-/m1/s1 NTGLPLGRYULJMB-MPOJOYOMSA-N CHEMBL553639 663266 CC(C)[C@@H]1N[C@H](CCCCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)C(F)(F)F InChI=1S/C36H48F3N5O7S/c1-4-24-17-35(24,33(47)42-52(49,50)26-14-15-26)41-31(45)28-16-25-19-44(28)32(46)30(21(2)3)40-29(36(37,38)39)13-8-6-5-7-10-22-11-9-12-23-18-43(20-27(22)23)34(48)51-25/h4,9,11-12,21,24-26,28-30,40H,1,5-8,10,13-20H2,2-3H3,(H,41,45)(H,42,47)/t24-,25-,28+,29-,30+,35-/m1/s1 NTGLPLGRYULJMB-BUVKCIMNSA-N CHEMBL541951 656252 CC(C)[C@@H]1N[C@@H](C)CCCCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6 InChI=1S/C36H51N5O7S/c1-5-26-18-36(26,34(44)39-49(46,47)28-15-16-28)38-32(42)30-17-27-20-41(30)33(43)31(22(2)3)37-23(4)11-8-6-7-9-12-24-13-10-14-25-19-40(21-29(24)25)35(45)48-27/h5,10,13-14,22-23,26-28,30-31,37H,1,6-9,11-12,15-21H2,2-4H3,(H,38,42)(H,39,44)/t23-,26-,27-,30+,31-,36-/m1/s1 HPGNQBRQZSIBDI-VDXFORMASA-N CHEMBL553640 663267 CC(C)[C@@H]1N[C@@H](C)CCCCCCc2cccc3CN(Cc23)C(=O)O[C@H]4C[C@@H](N(C4)C1=O)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6 InChI=1S/C36H51N5O7S/c1-5-26-18-36(26,34(44)39-49(46,47)28-15-16-28)38-32(42)30-17-27-20-41(30)33(43)31(22(2)3)37-23(4)11-8-6-7-9-12-24-13-10-14-25-19-40(21-29(24)25)35(45)48-27/h5,10,13-14,22-23,26-28,30-31,37H,1,6-9,11-12,15-21H2,2-4H3,(H,38,42)(H,39,44)/t23-,26+,27+,30-,31+,36+/m0/s1 HPGNQBRQZSIBDI-NZGJTWAISA-N CHEMBL540754 667544 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)C(c4ccccc4)c5ccccc5 InChI=1S/C52H69N13O10S2/c1-30(2)43-49(73)61-36(27-39(53)66)46(70)62-37(51(75)65-24-13-21-38(65)48(72)59-34(20-12-23-57-52(55)56)45(69)58-28-40(54)67)29-77-76-25-22-41(68)63-44(42(32-16-8-4-9-17-32)33-18-10-5-11-19-33)50(74)60-35(47(71)64-43)26-31-14-6-3-7-15-31/h3-11,14-19,30,34-38,42-44H,12-13,20-29H2,1-2H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,72)(H,60,74)(H,61,73)(H,62,70)(H,63,68)(H,64,71)(H4,55,56,57)/t34-,35+,36+,37+,38+,43+,44-/m1/s1 JZJJYUZXSSJSRW-IGDALVITSA-N CHEMBL555452 660428 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)C(c4ccccc4)c5ccccc5 InChI=1S/C52H69N13O10S2/c1-30(2)43-49(73)61-36(27-39(53)66)46(70)62-37(51(75)65-24-13-21-38(65)48(72)59-34(20-12-23-57-52(55)56)45(69)58-28-40(54)67)29-77-76-25-22-41(68)63-44(42(32-16-8-4-9-17-32)33-18-10-5-11-19-33)50(74)60-35(47(71)64-43)26-31-14-6-3-7-15-31/h3-11,14-19,30,34-38,42-44H,12-13,20-29H2,1-2H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,72)(H,60,74)(H,61,73)(H,62,70)(H,63,68)(H,64,71)(H4,55,56,57)/t34-,35+,36+,37+,38+,43+,44+/m1/s1 JZJJYUZXSSJSRW-BNGVKBMASA-N CHEMBL600417 702693 CC(C)[C@H](C)\C=C\[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,25+,27-,28+/m0/s1 MMVSNLKSAHIETF-IBJCVOCSSA-N CHEMBL601235 702620 CC(C)[C@H](C)\C=C\[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,25-,27-,28+/m0/s1 MMVSNLKSAHIETF-HAPVDJJQSA-N CHEMBL1812583 1267608 CC(C)[C@@H](CO)N1C=C(C(=O)O)C(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc12 InChI=1S/C22H21ClFNO5/c1-11(2)17(10-26)25-9-14(22(29)30)21(28)18-16(25)7-6-13(20(18)27)8-12-4-3-5-15(23)19(12)24/h3-7,9,11,17,26-27H,8,10H2,1-2H3,(H,29,30)/t17-/m1/s1 KWMYEDHNWNCEQC-QGZVFWFLSA-N CHEMBL1818956 1271159 CC(C)[C@@H](CO)N1C=C(C(=O)O)C(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc12 InChI=1S/C22H21ClFNO5/c1-11(2)17(10-26)25-9-14(22(29)30)21(28)18-16(25)7-6-13(20(18)27)8-12-4-3-5-15(23)19(12)24/h3-7,9,11,17,26-27H,8,10H2,1-2H3,(H,29,30)/t17-/m1/s1 KWMYEDHNWNCEQC-QGZVFWFLSA-N CHEMBL274389 467246 CC(C)[C@@H](CO)Nc1nc(cc(N)c1C#N)C(=O)NCc2ccc(cc2)S(=O)(=O)C InChI=1S/C20H25N5O4S/c1-12(2)18(11-26)25-19-15(9-21)16(22)8-17(24-19)20(27)23-10-13-4-6-14(7-5-13)30(3,28)29/h4-8,12,18,26H,10-11H2,1-3H3,(H,23,27)(H3,22,24,25)/t18-/m1/s1 RMQRIVKQWJAGJF-GOSISDBHSA-N CHEMBL495459 585790 CC(C)[C@@H](CO)Nc1nc(cc(N)c1C#N)C(=O)NCc2ccc(cc2)S(=O)(=O)C InChI=1S/C20H25N5O4S/c1-12(2)18(11-26)25-19-15(9-21)16(22)8-17(24-19)20(27)23-10-13-4-6-14(7-5-13)30(3,28)29/h4-8,12,18,26H,10-11H2,1-3H3,(H,23,27)(H3,22,24,25)/t18-/m0/s1 RMQRIVKQWJAGJF-SFHVURJKSA-N CHEMBL446777 623488 CC(C)[C@H](N)COc1c(C)cccc1C InChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3/t12-/m0/s1 YONZEVQTIYSTAP-LBPRGKRZSA-N CHEMBL474672 623540 CC(C)[C@H](N)COc1c(C)cccc1C InChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3/t12-/m1/s1 YONZEVQTIYSTAP-GFCCVEGCSA-N CHEMBL589539 696772 CCC[C@H](NC(=O)[C@H]1[C@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CCCCC3)[C@@H](C)S(=O)(=O)N(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC4CC4 InChI=1S/C34H58N6O7S/c1-10-14-23(26(41)29(43)35-21-15-16-21)36-28(42)25-24-22(33(24,6)7)19-40(25)30(44)27(32(3,4)5)37-31(45)38-34(17-12-11-13-18-34)20(2)48(46,47)39(8)9/h20-25,27H,10-19H2,1-9H3,(H,35,43)(H,36,42)(H2,37,38,45)/t20-,22-,23-,24-,25-,27+/m0/s1 XGNIHKNTRQARTB-JJDISPEOSA-N CHEMBL589726 696771 CCC[C@H](NC(=O)[C@H]1[C@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC3(CCCCC3)[C@@H](C)S(=O)(=O)N(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NC4CC4 InChI=1S/C34H58N6O7S/c1-10-14-23(26(41)29(43)35-21-15-16-21)36-28(42)25-24-22(33(24,6)7)19-40(25)30(44)27(32(3,4)5)37-31(45)38-34(17-12-11-13-18-34)20(2)48(46,47)39(8)9/h20-25,27H,10-19H2,1-9H3,(H,35,43)(H,36,42)(H2,37,38,45)/t20-,22+,23+,24+,25+,27-/m1/s1 XGNIHKNTRQARTB-VRKCYLIMSA-N CHEMBL1170412 750268 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)C5(CC=C)CC5 InChI=1S/C48H59N5O9S/c1-11-17-35(42(54)53-63(58,59)48(24-12-2)25-26-48)50-43(55)40(51-44(56)41(46(4,5)6)52-45(57)62-47(7,8)9)32-20-23-38(30(13-3)27-32)61-39-29-36(31-18-15-14-16-19-31)49-37-28-33(60-10)21-22-34(37)39/h12-16,18-23,27-29,35,40-41H,2-3,11,17,24-26H2,1,4-10H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t35-,40-,41+/m0/s1 GJXXYKVCGUMFBF-QDXXHNKASA-N CHEMBL1170413 750269 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)C5(CC=C)CC5 InChI=1S/C48H59N5O9S/c1-11-17-35(42(54)53-63(58,59)48(24-12-2)25-26-48)50-43(55)40(51-44(56)41(46(4,5)6)52-45(57)62-47(7,8)9)32-20-23-38(30(13-3)27-32)61-39-29-36(31-18-15-14-16-19-31)49-37-28-33(60-10)21-22-34(37)39/h12-16,18-23,27-29,35,40-41H,2-3,11,17,24-26H2,1,4-10H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t35-,40+,41+/m0/s1 GJXXYKVCGUMFBF-XZEUHSQHSA-N CHEMBL1170414 750270 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5 InChI=1S/C48H55N5O9S/c1-10-18-36(43(54)53-63(58,59)34-21-16-13-17-22-34)50-44(55)41(51-45(56)42(47(3,4)5)52-46(57)62-48(6,7)8)32-23-26-39(30(11-2)27-32)61-40-29-37(31-19-14-12-15-20-31)49-38-28-33(60-9)24-25-35(38)40/h11-17,19-29,36,41-42H,2,10,18H2,1,3-9H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t36-,41-,42+/m0/s1 ABQDSEUHQASKRE-KJRKWWHGSA-N CHEMBL1170415 750271 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5 InChI=1S/C48H55N5O9S/c1-10-18-36(43(54)53-63(58,59)34-21-16-13-17-22-34)50-44(55)41(51-45(56)42(47(3,4)5)52-46(57)62-48(6,7)8)32-23-26-39(30(11-2)27-32)61-40-29-37(31-19-14-12-15-20-31)49-38-28-33(60-9)24-25-35(38)40/h11-17,19-29,36,41-42H,2,10,18H2,1,3-9H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t36-,41+,42+/m0/s1 ABQDSEUHQASKRE-FAZLVCDOSA-N CHEMBL1170416 750272 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5C=C InChI=1S/C50H57N5O9S/c1-11-19-37(45(56)55-65(60,61)42-23-18-17-20-31(42)12-2)52-46(57)43(53-47(58)44(49(4,5)6)54-48(59)64-50(7,8)9)34-24-27-40(32(13-3)28-34)63-41-30-38(33-21-15-14-16-22-33)51-39-29-35(62-10)25-26-36(39)41/h12-18,20-30,37,43-44H,2-3,11,19H2,1,4-10H3,(H,52,57)(H,53,58)(H,54,59)(H,55,56)/t37-,43-,44+/m0/s1 DIAWVOPAWLDFQK-CNCNVOIDSA-N CHEMBL1170417 750273 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5C=C InChI=1S/C50H57N5O9S/c1-11-19-37(45(56)55-65(60,61)42-23-18-17-20-31(42)12-2)52-46(57)43(53-47(58)44(49(4,5)6)54-48(59)64-50(7,8)9)34-24-27-40(32(13-3)28-34)63-41-30-38(33-21-15-14-16-22-33)51-39-29-35(62-10)25-26-36(39)41/h12-18,20-30,37,43-44H,2-3,11,19H2,1,4-10H3,(H,52,57)(H,53,58)(H,54,59)(H,55,56)/t37-,43+,44+/m0/s1 DIAWVOPAWLDFQK-ZVMKXMJESA-N CHEMBL1170418 750274 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5CC=C InChI=1S/C51H59N5O9S/c1-11-19-34-23-17-18-24-43(34)66(61,62)56-46(57)38(20-12-2)53-47(58)44(54-48(59)45(50(4,5)6)55-49(60)65-51(7,8)9)35-25-28-41(32(13-3)29-35)64-42-31-39(33-21-15-14-16-22-33)52-40-30-36(63-10)26-27-37(40)42/h11,13-18,21-31,38,44-45H,1,3,12,19-20H2,2,4-10H3,(H,53,58)(H,54,59)(H,55,60)(H,56,57)/t38-,44-,45+/m0/s1 YCIGJFUUIGZMOW-XPYXGJQASA-N CHEMBL1170419 750275 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)c5ccccc5CC=C InChI=1S/C51H59N5O9S/c1-11-19-34-23-17-18-24-43(34)66(61,62)56-46(57)38(20-12-2)53-47(58)44(54-48(59)45(50(4,5)6)55-49(60)65-51(7,8)9)35-25-28-41(32(13-3)29-35)64-42-31-39(33-21-15-14-16-22-33)52-40-30-36(63-10)26-27-37(40)42/h11,13-18,21-31,38,44-45H,1,3,12,19-20H2,2,4-10H3,(H,53,58)(H,54,59)(H,55,60)(H,56,57)/t38-,44+,45+/m0/s1 YCIGJFUUIGZMOW-LQTKEOBTSA-N CHEMBL1170408 750264 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C InChI=1S/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40-,41+/m0/s1 VEKPHSPAMHKHOX-QDXXHNKASA-N CHEMBL1170409 750265 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)CCCC=C InChI=1S/C47H59N5O9S/c1-11-14-18-26-62(57,58)52-42(53)35(19-12-2)49-43(54)40(50-44(55)41(46(4,5)6)51-45(56)61-47(7,8)9)32-22-25-38(30(13-3)27-32)60-39-29-36(31-20-16-15-17-21-31)48-37-28-33(59-10)23-24-34(37)39/h11,13,15-17,20-25,27-29,35,40-41H,1,3,12,14,18-19,26H2,2,4-10H3,(H,49,54)(H,50,55)(H,51,56)(H,52,53)/t35-,40+,41+/m0/s1 VEKPHSPAMHKHOX-XZEUHSQHSA-N CHEMBL1170410 750266 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)CCCCC=C InChI=1S/C48H61N5O9S/c1-11-14-15-19-27-63(58,59)53-43(54)36(20-12-2)50-44(55)41(51-45(56)42(47(4,5)6)52-46(57)62-48(7,8)9)33-23-26-39(31(13-3)28-33)61-40-30-37(32-21-17-16-18-22-32)49-38-29-34(60-10)24-25-35(38)40/h11,13,16-18,21-26,28-30,36,41-42H,1,3,12,14-15,19-20,27H2,2,4-10H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t36-,41-,42+/m0/s1 GBVSVJQQQRTYIH-KJRKWWHGSA-N CHEMBL1170411 750267 CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2cc(nc3cc(OC)ccc23)c4ccccc4)c(C=C)c1)C(=O)NS(=O)(=O)CCCCC=C InChI=1S/C48H61N5O9S/c1-11-14-15-19-27-63(58,59)53-43(54)36(20-12-2)50-44(55)41(51-45(56)42(47(4,5)6)52-46(57)62-48(7,8)9)33-23-26-39(31(13-3)28-33)61-40-30-37(32-21-17-16-18-22-32)49-38-29-34(60-10)24-25-35(38)40/h11,13,16-18,21-26,28-30,36,41-42H,1,3,12,14-15,19-20,27H2,2,4-10H3,(H,50,55)(H,51,56)(H,52,57)(H,53,54)/t36-,41+,42+/m0/s1 GBVSVJQQQRTYIH-FAZLVCDOSA-N CHEMBL540500 654245 CC(C)[C@@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)N[C@H](COC(=O)C)Cc4ccccc4 InChI=1S/C31H34N2O5/c1-20(2)29(30(35)32-23(18-37-21(3)34)17-22-11-5-4-6-12-22)33-31(36)38-19-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,20,23,28-29H,17-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,29-/m0/s1 JGCIDDDZVPWPCS-IADCTJSHSA-N CHEMBL552149 664790 CC(C)[C@@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)N[C@H](COC(=O)C)Cc4ccccc4 InChI=1S/C31H34N2O5/c1-20(2)29(30(35)32-23(18-37-21(3)34)17-22-11-5-4-6-12-22)33-31(36)38-19-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,20,23,28-29H,17-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,29+/m1/s1 JGCIDDDZVPWPCS-BTYSJIOQSA-N CHEMBL561091 655990 CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 InChI=1S/C25H27NO10/c1-11(2)19(26-24(33)36-25(3,4)5)23(32)35-22-20(31)18-16(30)9-13(27)10-17(18)34-21(22)12-6-7-14(28)15(29)8-12/h6-11,19,27-30H,1-5H3,(H,26,33)/t19-/m0/s1 GREDBCKFHYLAPT-IBGZPJMESA-N CHEMBL561491 655998 CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 InChI=1S/C25H27NO10/c1-11(2)19(26-24(33)36-25(3,4)5)23(32)35-22-20(31)18-16(30)9-13(27)10-17(18)34-21(22)12-6-7-14(28)15(29)8-12/h6-11,19,27-30H,1-5H3,(H,26,33)/t19-/m1/s1 GREDBCKFHYLAPT-LJQANCHMSA-N CHEMBL1397279 921163 C\C(=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)\CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C InChI=1S/C39H42NO2PSi/c1-32(31-42-44(39(2,3)4,36-26-16-8-17-27-36)37-28-18-9-19-29-37)30-38(33-20-10-5-11-21-33)40-43(41,34-22-12-6-13-23-34)35-24-14-7-15-25-35/h5-30,38H,31H2,1-4H3,(H,40,41)/t38-/m1/s1 WRSMSHMFZJPGSD-KXQOOQHDSA-N CHEMBL1724754 1205485 C\C(=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)\CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C InChI=1S/C39H42NO2PSi/c1-32(31-42-44(39(2,3)4,36-26-16-8-17-27-36)37-28-18-9-19-29-37)30-38(33-20-10-5-11-21-33)40-43(41,34-22-12-6-13-23-34)35-24-14-7-15-25-35/h5-30,38H,31H2,1-4H3,(H,40,41)/b32-30+/t38-/m1/s1 WRSMSHMFZJPGSD-OALNTKBRSA-N CHEMBL1170861 750388 CC(C)[C@H](NP(=O)(OC[C@@H]1O[C@@H](n2cnc3C(=O)NC(=Nc23)N)[C@@](C)(O)[C@@H]1O)Oc4cccc5ccccc45)C(=O)OCc6ccccc6 InChI=1S/C33H37N6O9P/c1-19(2)25(30(42)45-16-20-10-5-4-6-11-20)38-49(44,48-23-15-9-13-21-12-7-8-14-22(21)23)46-17-24-27(40)33(3,43)31(47-24)39-18-35-26-28(39)36-32(34)37-29(26)41/h4-15,18-19,24-25,27,31,40,43H,16-17H2,1-3H3,(H,38,44)(H3,34,36,37,41)/t24-,25+,27-,31-,33-,49?/m1/s1 DRJJXKUAPGVURE-XRRHSEIISA-N CHEMBL1172183 750771 CC(C)[C@H](NP(=O)(OC[C@@H]1O[C@@H](n2cnc3C(=O)NC(=Nc23)N)[C@@](C)(O)[C@@H]1O)Oc4cccc5ccccc45)C(=O)OCc6ccccc6 InChI=1S/C33H37N6O9P/c1-19(2)25(30(42)45-16-20-10-5-4-6-11-20)38-49(44,48-23-15-9-13-21-12-7-8-14-22(21)23)46-17-24-27(40)33(3,43)31(47-24)39-18-35-26-28(39)36-32(34)37-29(26)41/h4-15,18-19,24-25,27,31,40,43H,16-17H2,1-3H3,(H,38,44)(H3,34,36,37,41)/t24-,25-,27-,31-,33-,49?/m1/s1 DRJJXKUAPGVURE-ARWXADBCSA-N CHEMBL551655 661975 CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc3ccc(NS(=O)(=O)C)cc23)C(=O)O InChI=1S/C18H20N2O6S3/c1-10(2)17(18(21)22)20-29(25,26)12-5-6-13-14-8-11(19-28(3,23)24)4-7-15(14)27-16(13)9-12/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m0/s1 KNBKYJWSHYOTTH-KRWDZBQOSA-N CHEMBL562850 658475 CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc3ccc(NS(=O)(=O)C)cc23)C(=O)O InChI=1S/C18H20N2O6S3/c1-10(2)17(18(21)22)20-29(25,26)12-5-6-13-14-8-11(19-28(3,23)24)4-7-15(14)27-16(13)9-12/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m1/s1 KNBKYJWSHYOTTH-QGZVFWFLSA-N CHEMBL550786 660266 CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc3cc(NC(=O)Nc4ccccc4)ccc23)C(=O)O InChI=1S/C24H23N3O5S2/c1-14(2)22(23(28)29)27-34(31,32)17-9-11-19-18-10-8-16(12-20(18)33-21(19)13-17)26-24(30)25-15-6-4-3-5-7-15/h3-14,22,27H,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m1/s1 CCTDBXLXFNHDIL-JOCHJYFZSA-N CHEMBL564510 654939 CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc3cc(NC(=O)Nc4ccccc4)ccc23)C(=O)O InChI=1S/C24H23N3O5S2/c1-14(2)22(23(28)29)27-34(31,32)17-9-11-19-18-10-8-16(12-20(18)33-21(19)13-17)26-24(30)25-15-6-4-3-5-7-15/h3-14,22,27H,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1 CCTDBXLXFNHDIL-QFIPXVFZSA-N CHEMBL551190 660280 CC(C)[C@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-15-13(9-11)12-5-3-4-6-14(12)23-15/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1 BWJNOHKLFBLHOO-INIZCTEOSA-N CHEMBL570310 660279 CC(C)[C@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-15-13(9-11)12-5-3-4-6-14(12)23-15/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m1/s1 BWJNOHKLFBLHOO-MRXNPFEDSA-N CHEMBL552376 665593 CC(C)[C@H](NS(=O)(=O)c1ccc2sc3cc(NS(=O)(=O)C)ccc3c2c1)C(=O)O InChI=1S/C18H20N2O6S3/c1-10(2)17(18(21)22)20-29(25,26)12-5-7-15-14(9-12)13-6-4-11(8-16(13)27-15)19-28(3,23)24/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m1/s1 JUTPKTDNWMOAGF-QGZVFWFLSA-N CHEMBL552377 665594 CC(C)[C@H](NS(=O)(=O)c1ccc2sc3cc(NS(=O)(=O)C)ccc3c2c1)C(=O)O InChI=1S/C18H20N2O6S3/c1-10(2)17(18(21)22)20-29(25,26)12-5-7-15-14(9-12)13-6-4-11(8-16(13)27-15)19-28(3,23)24/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m0/s1 JUTPKTDNWMOAGF-KRWDZBQOSA-N CHEMBL562864 661383 CC(C)[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c4ccc(OC(F)(F)F)cc24)c1)C(=O)O InChI=1S/C29H25ClF3NO5/c1-16(2)27(28(36)37)38-21-6-4-5-18(13-21)15-34-17(3)25(26(35)19-7-9-20(30)10-8-19)23-12-11-22(14-24(23)34)39-29(31,32)33/h4-14,16,27H,15H2,1-3H3,(H,36,37)/t27-/m1/s1 GDSCCLCHSVBGDJ-HHHXNRCGSA-N CHEMBL564902 664868 CC(C)[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c4ccc(OC(F)(F)F)cc24)c1)C(=O)O InChI=1S/C29H25ClF3NO5/c1-16(2)27(28(36)37)38-21-6-4-5-18(13-21)15-34-17(3)25(26(35)19-7-9-20(30)10-8-19)23-12-11-22(14-24(23)34)39-29(31,32)33/h4-14,16,27H,15H2,1-3H3,(H,36,37)/t27-/m0/s1 GDSCCLCHSVBGDJ-MHZLTWQESA-N CHEMBL560160 657916 CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c4ccc(OC(F)(F)F)cc24)c1)C(=O)O InChI=1S/C29H25ClF3NO5/c1-3-5-25(28(36)37)38-21-7-4-6-18(14-21)16-34-17(2)26(27(35)19-8-10-20(30)11-9-19)23-13-12-22(15-24(23)34)39-29(31,32)33/h4,6-15,25H,3,5,16H2,1-2H3,(H,36,37)/t25-/m0/s1 ZFQAHULOEMHEDO-VWLOTQADSA-N CHEMBL564036 664981 CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c4ccc(OC(F)(F)F)cc24)c1)C(=O)O InChI=1S/C29H25ClF3NO5/c1-3-5-25(28(36)37)38-21-7-4-6-18(14-21)16-34-17(2)26(27(35)19-8-10-20(30)11-9-19)23-13-12-22(15-24(23)34)39-29(31,32)33/h4,6-15,25H,3,5,16H2,1-2H3,(H,36,37)/t25-/m1/s1 ZFQAHULOEMHEDO-RUZDIDTESA-N CHEMBL1532023 1055907 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 InChI=1S/C38H45N3O2/c1-28(2)38(42-27-31-14-8-5-9-15-31)29(3)26-43-40-30(4)20-22-41-23-21-36-34(25-41)24-35(32-16-10-6-11-17-32)37(39-36)33-18-12-7-13-19-33/h5-19,24,28-29,38H,20-23,25-27H2,1-4H3/b40-30+/t29-,38-/m1/s1 NLYMFKXKPZBKBZ-QBOPWXIISA-N CHEMBL1563571 1087455 CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5 InChI=1S/C38H45N3O2/c1-28(2)38(42-27-31-14-8-5-9-15-31)29(3)26-43-40-30(4)20-22-41-23-21-36-34(25-41)24-35(32-16-10-6-11-17-32)37(39-36)33-18-12-7-13-19-33/h5-19,24,28-29,38H,20-23,25-27H2,1-4H3/t29-,38-/m1/s1 NLYMFKXKPZBKBZ-XZJHWRHTSA-N CHEMBL606798 709872 C\C=C\CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H26N2O3/c1-2-3-11-28-12-10-25-21-15-8-9-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-15)16-6-4-5-7-18(16)27-22/h2-9,20,24,27,29-30H,10-14H2,1H3/b3-2+/t20-,24-,25+,26-/m1/s1 PUQMBDFIIVFHRS-VNYVSCHHSA-N CHEMBL611702 709308 C\C=C\CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H26N2O3/c1-2-3-11-28-12-10-25-21-15-8-9-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-15)16-6-4-5-7-18(16)27-22/h2-9,20,24,27,29-30H,10-14H2,1H3/b3-2+/t20-,24+,25+,26-/m1/s1 PUQMBDFIIVFHRS-RNKIXQAJSA-N CHEMBL606676 709864 CC(C)CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H28N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,14,20,24,27,29-30H,9-13H2,1-2H3/t20-,24-,25+,26-/m1/s1 UYFOANFUTFLIOV-YEHREXKJSA-N CHEMBL608241 709312 CC(C)CN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H28N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,14,20,24,27,29-30H,9-13H2,1-2H3/t20-,24+,25+,26-/m1/s1 UYFOANFUTFLIOV-IFKAHUTRSA-N CHEMBL606673 709861 CCCCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H28N2O3/c1-2-3-11-28-12-10-25-21-15-8-9-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-15)16-6-4-5-7-18(16)27-22/h4-9,20,24,27,29-30H,2-3,10-14H2,1H3/t20-,24-,25+,26-/m1/s1 GTZZJXACLAMRNF-YEHREXKJSA-N CHEMBL611700 709306 CCCCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C26H28N2O3/c1-2-3-11-28-12-10-25-21-15-8-9-19(29)23(21)31-24(25)22-17(14-26(25,30)20(28)13-15)16-6-4-5-7-18(16)27-22/h4-9,20,24,27,29-30H,2-3,10-14H2,1H3/t20-,24+,25+,26-/m1/s1 GTZZJXACLAMRNF-IFKAHUTRSA-N CHEMBL606606 709858 CC(=CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35)C InChI=1S/C27H28N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-9,21,25,28,30-31H,10-14H2,1-2H3/t21-,25-,26+,27-/m1/s1 YAIPVGIZVNJFSG-ORZNUPDKSA-N CHEMBL611696 709302 CC(=CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35)C InChI=1S/C27H28N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-9,21,25,28,30-31H,10-14H2,1-2H3/t21-,25+,26+,27-/m1/s1 YAIPVGIZVNJFSG-NVSKSXHLSA-N CHEMBL1464976 988860 CCCCn1c(O)c(N=Nc2ccccn2)c3ccccc13 InChI=1S/C17H18N4O/c1-2-3-12-21-14-9-5-4-8-13(14)16(17(21)22)20-19-15-10-6-7-11-18-15/h4-11,22H,2-3,12H2,1H3 XRGFBDPLYOOKHD-UHFFFAOYSA-N CHEMBL1716049 1196780 CCCCn1c(O)c(N=Nc2ccccn2)c3ccccc13 InChI=1S/C17H18N4O/c1-2-3-12-21-14-9-5-4-8-13(14)16(17(21)22)20-19-15-10-6-7-11-18-15/h4-11,22H,2-3,12H2,1H3/b20-19+ XRGFBDPLYOOKHD-FMQUCBEESA-N CHEMBL1519375 1043259 C\C=C\Cn1c(SCCCc2ccccc2)nc3N(C)C(=O)NC(=O)c13 InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+ MGHRGGHCCMMDND-ONEGZZNKSA-N CHEMBL1897371 1337942 C\C=C\Cn1c(SCCCc2ccccc2)nc3N(C)C(=O)NC(=O)c13 InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25) MGHRGGHCCMMDND-UHFFFAOYSA-N CHEMBL1669447 1168404 C(CCC\N=C/1\N2CCCCCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCCCCC5=Nc6ccccc46 InChI=1S/C35H46N6/c1(4-14-24-36-34-28-18-10-12-20-30(28)38-32-22-8-2-6-16-26-40(32)34)5-15-25-37-35-29-19-11-13-21-31(29)39-33-23-9-3-7-17-27-41(33)35/h10-13,18-21H,1-9,14-17,22-27H2/b36-34+,37-35? VONLTYRKEZGXEY-HHTLYKBMSA-N CHEMBL214881 457128 C(CCC\N=C/1\N2CCCCCCC2=Nc3ccccc13)CCC\N=C\4/N5CCCCCCC5=Nc6ccccc46 InChI=1S/C35H46N6/c1(4-14-24-36-34-28-18-10-12-20-30(28)38-32-22-8-2-6-16-26-40(32)34)5-15-25-37-35-29-19-11-13-21-31(29)39-33-23-9-3-7-17-27-41(33)35/h10-13,18-21H,1-9,14-17,22-27H2/b36-34-,37-35+ VONLTYRKEZGXEY-QYQVJVQQSA-N CHEMBL1793796 1257427 CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m1/s1 IXHBTMCLRNMKHZ-GFCCVEGCSA-N CHEMBL293030 200968 CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12 InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 IXHBTMCLRNMKHZ-UHFFFAOYSA-N CHEMBL15313 115591 CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 RAVIZVQZGXBOQO-UHFFFAOYSA-N CHEMBL481537 624371 CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 RAVIZVQZGXBOQO-UHFFFAOYSA-N CHEMBL1889732 1330303 CC(C)CNC(=O)\C=C\C(=O)O InChI=1S/C8H13NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12) XJSSNSHFQBQNBR-UHFFFAOYSA-N CHEMBL1898959 1339530 CC(C)CNC(=O)\C=C\C(=O)O InChI=1S/C8H13NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h3-4,6H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+ XJSSNSHFQBQNBR-ONEGZZNKSA-N CHEMBL546230 635197 CC(C)(CNC(=O)[C@H]1CCCCN1)c2nc(c3ccc(Cl)c(O)c3)c([nH]2)c4ccncc4 InChI=1S/C24H28ClN5O2/c1-24(2,14-28-22(32)18-5-3-4-10-27-18)23-29-20(15-8-11-26-12-9-15)21(30-23)16-6-7-17(25)19(31)13-16/h6-9,11-13,18,27,31H,3-5,10,14H2,1-2H3,(H,28,32)(H,29,30)/t18-/m1/s1 RTXIGAYXHFNRSZ-GOSISDBHSA-N CHEMBL582407 635198 CC(C)(CNC(=O)[C@H]1CCCCN1)c2nc(c3ccc(Cl)c(O)c3)c([nH]2)c4ccncc4 InChI=1S/C24H28ClN5O2/c1-24(2,14-28-22(32)18-5-3-4-10-27-18)23-29-20(15-8-11-26-12-9-15)21(30-23)16-6-7-17(25)19(31)13-16/h6-9,11-13,18,27,31H,3-5,10,14H2,1-2H3,(H,28,32)(H,29,30)/t18-/m0/s1 RTXIGAYXHFNRSZ-SFHVURJKSA-N CHEMBL1488245 1012129 C\C=C\C=N\NC(=O)c1ccncc1 InChI=1S/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-8H,1H3,(H,13,14)/b3-2+,12-6? YLWYNCPRXFCNLQ-CPBVQVPNSA-N CHEMBL574011 669056 C\C=C\C=N\NC(=O)c1ccncc1 InChI=1S/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-8H,1H3,(H,13,14)/b3-2+,12-6+ YLWYNCPRXFCNLQ-WYIUXTECSA-N CHEMBL1729186 1209917 CCC\C=N\O InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3 KGGVGTQEGGOZRN-UHFFFAOYSA-N CHEMBL1869638 1310209 CCC\C=N\O InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3/b5-4+ KGGVGTQEGGOZRN-SNAWJCMRSA-N CHEMBL1237210 799561 CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 IWBJJCOKGLUQIZ-HQKKAZOISA-N CHEMBL1571879 1095763 CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35?/m0/s1 IWBJJCOKGLUQIZ-UMPOQPLISA-N CHEMBL1884473 1325044 C\C(=C/COc1ccc2C=CC(=O)Oc2c1)\C3=CC(=O)C(C)(C)O3 InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3 OUTLLBZGJYDUQE-UHFFFAOYSA-N CHEMBL56918 185797 C\C(=C/COc1ccc2C=CC(=O)Oc2c1)\C3=CC(=O)C(C)(C)O3 InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8+ OUTLLBZGJYDUQE-XYOKQWHBSA-N CHEMBL498058 623014 CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O InChI=1S/C21H20N2O5S/c1-2-3-12-28-16-8-10-17(11-9-16)29(26,27)23-20(21(24)25)13-15-14-22-19-7-5-4-6-18(15)19/h4-11,14,20,22-23H,12-13H2,1H3,(H,24,25)/t20-/m1/s1 XSNFXGZIUUWXFB-HXUWFJFHSA-N CHEMBL522567 623013 CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O InChI=1S/C21H20N2O5S/c1-2-3-12-28-16-8-10-17(11-9-16)29(26,27)23-20(21(24)25)13-15-14-22-19-7-5-4-6-18(15)19/h4-11,14,20,22-23H,12-13H2,1H3,(H,24,25)/t20-/m0/s1 XSNFXGZIUUWXFB-FQEVSTJZSA-N CHEMBL1616883 1139834 CC(C)COCC1CC(C\C(=N\Nc2nc(cs2)c3ccccc3)\C)C(=O)O1 InChI=1S/C21H27N3O3S/c1-14(2)11-26-12-18-10-17(20(25)27-18)9-15(3)23-24-21-22-19(13-28-21)16-7-5-4-6-8-16/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,22,24) ORHYDDJLRVSJJL-UHFFFAOYSA-N CHEMBL1739847 1218898 CC(C)COCC1CC(C\C(=N\Nc2nc(cs2)c3ccccc3)\C)C(=O)O1 InChI=1S/C21H27N3O3S/c1-14(2)11-26-12-18-10-17(20(25)27-18)9-15(3)23-24-21-22-19(13-28-21)16-7-5-4-6-8-16/h4-8,13-14,17-18H,9-12H2,1-3H3,(H,22,24)/b23-15+ ORHYDDJLRVSJJL-HZHRSRAPSA-N CHEMBL1476324 1000208 CC(=C)C(=O)\C=C\c1ccc(Br)cc1 InChI=1S/C12H11BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,1H2,2H3/b8-5+ GSIOQULARCMYLN-VMPITWQZSA-N CHEMBL1715615 1196346 CC(=C)C(=O)\C=C\c1ccc(Br)cc1 InChI=1S/C12H11BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8H,1H2,2H3 GSIOQULARCMYLN-UHFFFAOYSA-N CHEMBL1320943 844827 CC(=C)C(O)\C=C\c1ccc(Br)cc1 InChI=1S/C12H13BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8,12,14H,1H2,2H3/b8-5+ IHXQBABOHAYYBG-VMPITWQZSA-N CHEMBL1896231 1336802 CC(=C)C(O)\C=C\c1ccc(Br)cc1 InChI=1S/C12H13BrO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-8,12,14H,1H2,2H3 IHXQBABOHAYYBG-UHFFFAOYSA-N CHEMBL1699894 1180625 CC(=C)C(O)\C=C\c1ccc(cc1)C(F)(F)F InChI=1S/C13H13F3O/c1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16/h3-8,12,17H,1H2,2H3 BSAKFIBWNHXYCK-UHFFFAOYSA-N CHEMBL1884671 1325242 CC(=C)C(O)\C=C\c1ccc(cc1)C(F)(F)F InChI=1S/C13H13F3O/c1-9(2)12(17)8-5-10-3-6-11(7-4-10)13(14,15)16/h3-8,12,17H,1H2,2H3/b8-5+ BSAKFIBWNHXYCK-VMPITWQZSA-N CHEMBL1610929 1134813 CC(=C)C(O)\C=C\C=C\c1ccccc1 InChI=1S/C14H16O/c1-12(2)14(15)11-7-6-10-13-8-4-3-5-9-13/h3-11,14-15H,1H2,2H3/b10-6+,11-7+ QANYBZUFTNCOOT-JMQWPVDRSA-N CHEMBL1882940 1323511 CC(=C)C(O)\C=C\C=C\c1ccccc1 InChI=1S/C14H16O/c1-12(2)14(15)11-7-6-10-13-8-4-3-5-9-13/h3-11,14-15H,1H2,2H3 QANYBZUFTNCOOT-UHFFFAOYSA-N CHEMBL1814827 1269874 CCCC(=O)CC(=O)N[C@H]1CCSC1=O InChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1 CBTLHSMHNIHVBP-QMMMGPOBSA-N CHEMBL1823930 1274026 CCCC(=O)CC(=O)N[C@H]1CCSC1=O InChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1 CBTLHSMHNIHVBP-QMMMGPOBSA-N CHEMBL557307 667653 CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3 InChI=1S/C22H30N7O9P/c1-3-4-12-35-20(32)14(2)26-39(34,38-15-8-6-5-7-9-15)36-13-22(27-28-24)18(31)17(30)19(37-22)29-11-10-16(23)25-21(29)33/h5-11,14,17-19,30-31H,3-4,12-13H2,1-2H3,(H,26,34)(H2,23,25,33)/t14-,17+,18-,19+,22+,39?/m0/s1 CAJBGBAICGJFMV-OFJOJJSKSA-N CHEMBL560665 655294 CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3 InChI=1S/C22H30N7O9P/c1-3-4-12-35-20(32)14(2)26-39(34,38-15-8-6-5-7-9-15)36-13-22(27-28-24)18(31)17(30)19(37-22)29-11-10-16(23)25-21(29)33/h5-11,14,17-19,30-31H,3-4,12-13H2,1-2H3,(H,26,34)(H2,23,25,33)/t14-,17-,18+,19-,22-,39?/m1/s1 CAJBGBAICGJFMV-SZBQXQCUSA-N CHEMBL1878193 1318764 CC(C)(C)OC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H20N6O8/c1-15(2,3)28-14(22)17-6-8-18(9-7-17)21(27)16-29-13-5-4-11(19(23)24)10-12(13)20(25)26/h4-5,10H,6-9H2,1-3H3/b21-16- ZRUCZZBKQMVVJB-PGMHBOJBSA-N CHEMBL211833 453172 CC(C)(C)OC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H20N6O8/c1-15(2,3)28-14(22)17-6-8-18(9-7-17)21(27)16-29-13-5-4-11(19(23)24)10-12(13)20(25)26/h4-5,10H,6-9H2,1-3H3/b21-16+ ZRUCZZBKQMVVJB-LTGZKZEYSA-N CHEMBL1347574 871458 CC(C)C(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3occc3)CC1 InChI=1S/C21H29N3O4/c1-15(2)21(27)24-9-7-23(8-10-24)6-5-22-14-17-18(25)12-16(13-19(17)26)20-4-3-11-28-20/h3-4,11,14-16,25H,5-10,12-13H2,1-2H3 KTTSMIHRWSJHEH-UHFFFAOYSA-N CHEMBL1891243 1331814 CC(C)C(=O)N1CCN(CC\N=C\C2=C(O)CC(CC2=O)c3occc3)CC1 InChI=1S/C21H29N3O4/c1-15(2)21(27)24-9-7-23(8-10-24)6-5-22-14-17-18(25)12-16(13-19(17)26)20-4-3-11-28-20/h3-4,11,14-16,25H,5-10,12-13H2,1-2H3/b22-14+ KTTSMIHRWSJHEH-HYARGMPZSA-N CHEMBL1582322 1106206 CCCC(=O)Nc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C16H16N4O5/c1-2-3-14(21)18-12-6-4-11(5-7-12)16(22)19-17-10-13-8-9-15(25-13)20(23)24/h4-10H,2-3H2,1H3,(H,18,21)(H,19,22) ZCFXIPSPKDGCHW-UHFFFAOYSA-N CHEMBL1876078 1316649 CCCC(=O)Nc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C16H16N4O5/c1-2-3-14(21)18-12-6-4-11(5-7-12)16(22)19-17-10-13-8-9-15(25-13)20(23)24/h4-10H,2-3H2,1H3,(H,18,21)(H,19,22)/b17-10+ ZCFXIPSPKDGCHW-LICLKQGHSA-N CHEMBL1433816 957700 C\C(=C/C[Si](C)(C)C)\CCC=O InChI=1S/C10H20OSi/c1-10(6-5-8-11)7-9-12(2,3)4/h7-8H,5-6,9H2,1-4H3/b10-7+ DDGOLEUPIUDQKS-JXMROGBWSA-N CHEMBL1708178 1188909 C\C(=C/C[Si](C)(C)C)\CCC=O InChI=1S/C10H20OSi/c1-10(6-5-8-11)7-9-12(2,3)4/h7-8H,5-6,9H2,1-4H3 DDGOLEUPIUDQKS-UHFFFAOYSA-N CHEMBL1236208 798558 CCCC[Sn](CCCC)CCCC InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;; DBGVGMSCBYYSLD-UHFFFAOYSA-N CHEMBL1903204 1343775 CCCC[Sn](CCCC)CCCC InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3; PIILXFBHQILWPS-UHFFFAOYSA-N CHEMBL1363310 887194 CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18?,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 ZDQSOHOQTUFQEM-XZQJPUKSSA-N CHEMBL1590816 1114700 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InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 ZDQSOHOQTUFQEM-NURRSENYSA-N CHEMBL479179 607542 CC[C@@H]1C[C@](CC)(OO[C@@H]1CC(=O)OC)\C=C(/CC)\[C@H]2O[C@@H]2CC InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18+,19+/m0/s1 CFXNHQNIKKFEDQ-LSWVZCMGSA-N CHEMBL506384 607549 CC[C@@H]1C[C@](CC)(OO[C@@H]1CC(=O)OC)\C=C(/CC)\[C@H]2O[C@@H]2CC InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15+,16-,18-,19+/m0/s1 CFXNHQNIKKFEDQ-SIQOOVPDSA-N CHEMBL311708 230174 CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2Cc4cocc4 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InChI=1S/C16H23NO/c1-2-10-17-11-4-6-13-12-5-3-7-16(18)14(12)8-9-15(13)17/h3,5,7,13,15,18H,2,4,6,8-11H2,1H3/t13-,15+/m0/s1 ANYSYRVXKLTFPB-DZGCQCFKSA-N CHEMBL450863 612651 CCCN1CCC[C@@H]2[C@H]1CCc3c(O)cccc23 InChI=1S/C16H23NO/c1-2-10-17-11-4-6-13-12-5-3-7-16(18)14(12)8-9-15(13)17/h3,5,7,13,15,18H,2,4,6,8-11H2,1H3/t13-,15-/m0/s1 ANYSYRVXKLTFPB-ZFWWWQNUSA-N CHEMBL493996 578138 CCCN1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1[C@H](CC2=O)c4ccccc4 InChI=1S/C24H30N2O2/c1-3-13-25-17-23-24(27)14-21(19-7-5-4-6-8-19)22(25)16-26(23)15-18-9-11-20(28-2)12-10-18/h4-12,21-23H,3,13-17H2,1-2H3/t21-,22-,23-/m1/s1 WJGBRVHIHFOHEY-DNVJHFABSA-N CHEMBL494014 578206 CCCN1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1[C@H](CC2=O)c4ccccc4 InChI=1S/C24H30N2O2/c1-3-13-25-17-23-24(27)14-21(19-7-5-4-6-8-19)22(25)16-26(23)15-18-9-11-20(28-2)12-10-18/h4-12,21-23H,3,13-17H2,1-2H3/t21-,22-,23-/m0/s1 WJGBRVHIHFOHEY-VABKMULXSA-N CHEMBL1549501 1073385 C=CCN1C=Nc2c(C1=O)c3nc4ccccc4nc3n2\N=C\c5ccccn5 InChI=1S/C21H15N7O/c1-2-11-27-13-23-19-17(21(27)29)18-20(26-16-9-4-3-8-15(16)25-18)28(19)24-12-14-7-5-6-10-22-14/h2-10,12-13H,1,11H2 SZEFCQSSTWKBLB-UHFFFAOYSA-N CHEMBL1868098 1308669 C=CCN1C=Nc2c(C1=O)c3nc4ccccc4nc3n2\N=C\c5ccccn5 InChI=1S/C21H15N7O/c1-2-11-27-13-23-19-17(21(27)29)18-20(26-16-9-4-3-8-15(16)25-18)28(19)24-12-14-7-5-6-10-22-14/h2-10,12-13H,1,11H2/b24-12+ SZEFCQSSTWKBLB-WYMPLXKRSA-N CHEMBL1377294 901178 CCCN1\C(=N/C(=O)c2c(C)onc2c3c(F)cccc3Cl)\C(=CC4=C1N=C5C=CC=CN5C4=O)C(=O)OCC InChI=1S/C28H23ClFN5O5/c1-4-12-35-24-16(27(37)34-13-7-6-11-20(34)31-24)14-17(28(38)39-5-2)25(35)32-26(36)21-15(3)40-33-23(21)22-18(29)9-8-10-19(22)30/h6-11,13-14H,4-5,12H2,1-3H3 JSGRNWDTCALEMQ-UHFFFAOYSA-N CHEMBL1397694 921578 CCCN1\C(=N/C(=O)c2c(C)onc2c3c(F)cccc3Cl)\C(=CC4=C1N=C5C=CC=CN5C4=O)C(=O)OCC InChI=1S/C28H23ClFN5O5/c1-4-12-35-24-16(27(37)34-13-7-6-11-20(34)31-24)14-17(28(38)39-5-2)25(35)32-26(36)21-15(3)40-33-23(21)22-18(29)9-8-10-19(22)30/h6-11,13-14H,4-5,12H2,1-3H3/b32-25- JSGRNWDTCALEMQ-MKCFTUBBSA-N CHEMBL538635 657396 CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C[C@@H](O)CN5CCN(CC5)S(=O)(=O)C InChI=1S/C28H41N5O5S/c1-19(2)33-26-7-5-4-6-20(26)14-25(28(33)36)27(35)29-21-15-22-8-9-23(16-21)32(22)18-24(34)17-30-10-12-31(13-11-30)39(3,37)38/h4-7,14,19,21-24,34H,8-13,15-18H2,1-3H3,(H,29,35)/t21-,22+,23-,24-/m0/s1 ABRIRNSRFVVIJK-KIHHCIJBSA-N CHEMBL541968 659114 CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C[C@@H](O)CN5CCN(CC5)S(=O)(=O)C InChI=1S/C28H41N5O5S/c1-19(2)33-26-7-5-4-6-20(26)14-25(28(33)36)27(35)29-21-15-22-8-9-23(16-21)32(22)18-24(34)17-30-10-12-31(13-11-30)39(3,37)38/h4-7,14,19,21-24,34H,8-13,15-18H2,1-3H3,(H,29,35)/t21-,22+,23-,24-/m1/s1 ABRIRNSRFVVIJK-UEQSERJNSA-N CHEMBL1347386 871270 CCCN1C(=O)CS/C/1=N/c2ccccc2 InChI=1S/C12H14N2OS/c1-2-8-14-11(15)9-16-12(14)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 FUWPDWLFMPURIO-UHFFFAOYSA-N CHEMBL182793 405049 CCCN1C(=O)CS/C/1=N/c2ccccc2 InChI=1S/C12H14N2OS/c1-2-8-14-11(15)9-16-12(14)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/b13-12+ FUWPDWLFMPURIO-OUKQBFOZSA-N CHEMBL124053 299302 CC(C)\N=C\1/CCCC1C(=S)SSC(=S)C2CCC/C/2=N\C(C)C InChI=1S/C18H28N2S4/c1-11(2)19-15-9-5-7-13(15)17(21)23-24-18(22)14-8-6-10-16(14)20-12(3)4/h11-14H,5-10H2,1-4H3/b19-15+,20-16+ SNLSXBAIXLUAAE-MXWIWYRXSA-N CHEMBL1903193 1343764 CC(C)\N=C\1/CCCC1C(=S)SSC(=S)C2CCC/C/2=N\C(C)C InChI=1S/C18H28N2S4/c1-11(2)19-15-9-5-7-13(15)17(21)23-24-18(22)14-8-6-10-16(14)20-12(3)4/h11-14H,5-10H2,1-4H3 SNLSXBAIXLUAAE-UHFFFAOYSA-N CHEMBL1868918 1309489 CCCNc1cccc(c1)n2ncc3c(N\N=C\c4ccncc4)ncnc23 InChI=1S/C20H20N8/c1-2-8-22-16-4-3-5-17(11-16)28-20-18(13-26-28)19(23-14-24-20)27-25-12-15-6-9-21-10-7-15/h3-7,9-14,22H,2,8H2,1H3,(H,23,24,27) UUZWUKJJOLIQMT-UHFFFAOYSA-N CHEMBL67241 205345 CCCNc1cccc(c1)n2ncc3c(N\N=C\c4ccncc4)ncnc23 InChI=1S/C20H20N8/c1-2-8-22-16-4-3-5-17(11-16)28-20-18(13-26-28)19(23-14-24-20)27-25-12-15-6-9-21-10-7-15/h3-7,9-14,22H,2,8H2,1H3,(H,23,24,27)/b25-12+ UUZWUKJJOLIQMT-BRJLIKDPSA-N CHEMBL1457589 981473 CC(C)\N=C/1\C(=C(O)c2ccccc2C1=O)Cl InChI=1S/C13H12ClNO2/c1-7(2)15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-7,16H,1-2H3 LWWDHCWUGFVCRN-UHFFFAOYSA-N CHEMBL590186 689203 CC(C)\N=C/1\C(=C(O)c2ccccc2C1=O)Cl InChI=1S/C13H12ClNO2/c1-7(2)15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-7,16H,1-2H3/b15-11- LWWDHCWUGFVCRN-PTNGSMBKSA-N CHEMBL1299294 823178 C=CC\N=C/1\SC=C(N1\N=C\c2ccccn2)c3ccccc3 InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2 LXQCSZJGSMDNLU-UHFFFAOYSA-N CHEMBL1715891 1196622 C=CC\N=C/1\SC=C(N1\N=C\c2ccccn2)c3ccccc3 InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2/b20-18+,21-13+ LXQCSZJGSMDNLU-WJGUHDJISA-N CHEMBL174206 665214 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)N)NC(=O)[C@@H](N)Cc7ccc(O)cc7)N(C)C(=O)c8ccc9ccccc9c8)cc1 InChI=1S/C73H79N11O10S2/c1-44(2)76-41-49-24-22-48(23-25-49)38-60-67(88)78-59(36-45-14-6-4-7-15-45)68(89)82-63(70(91)77-58(64(75)86)39-50-26-29-51-18-10-12-20-53(51)34-50)43-96-95-42-62(81-66(87)57(74)35-47-27-32-56(85)33-28-47)71(92)79-61(37-46-16-8-5-9-17-46)69(90)83-65(72(93)80-60)84(3)73(94)55-31-30-52-19-11-13-21-54(52)40-55/h4-34,40,44,57-63,65,76,85H,35-39,41-43,74H2,1-3H3,(H2,75,86)(H,77,91)(H,78,88)(H,79,92)(H,80,93)(H,81,87)(H,82,89)(H,83,90)/t57-,58-,59-,60-,61-,62+,63-,65+/m0/s1 IMSYGYSLWIQMRP-XGTQXBEESA-N CHEMBL553672 654703 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)N)NC(=O)[C@@H](N)Cc7ccc(O)cc7)N(C)C(=O)c8ccc9ccccc9c8)cc1 InChI=1S/C73H79N11O10S2/c1-44(2)76-41-49-24-22-48(23-25-49)38-60-67(88)78-59(36-45-14-6-4-7-15-45)68(89)82-63(70(91)77-58(64(75)86)39-50-26-29-51-18-10-12-20-53(51)34-50)43-96-95-42-62(81-66(87)57(74)35-47-27-32-56(85)33-28-47)71(92)79-61(37-46-16-8-5-9-17-46)69(90)83-65(72(93)80-60)84(3)73(94)55-31-30-52-19-11-13-21-54(52)40-55/h4-34,40,44,57-63,65,76,85H,35-39,41-43,74H2,1-3H3,(H2,75,86)(H,77,91)(H,78,88)(H,79,92)(H,80,93)(H,81,87)(H,82,89)(H,83,90)/t57-,58-,59-,60-,61-,62+,63-,65-/m0/s1 IMSYGYSLWIQMRP-OFRSTLCMSA-N CHEMBL558161 661762 CC(C)NCc1ccc(C[C@H]2NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N)NC(=O)[C@@H](N)Cc5ccc(O)cc5)N(C)C(=O)c6ccc7ccccc7c6)cc1 InChI=1S/C64H75N11O11S2/c1-37(2)67-34-43-21-19-42(20-22-43)32-50-58(80)68-49(30-39-13-7-5-8-14-39)59(81)72-53(62(84)73-54(38(3)76)55(66)78)36-88-87-35-52(71-57(79)48(65)29-41-23-27-47(77)28-24-41)61(83)69-51(31-40-15-9-6-10-16-40)60(82)74-56(63(85)70-50)75(4)64(86)46-26-25-44-17-11-12-18-45(44)33-46/h5-28,33,37-38,48-54,56,67,76-77H,29-32,34-36,65H2,1-4H3,(H2,66,78)(H,68,80)(H,69,83)(H,70,85)(H,71,79)(H,72,81)(H,73,84)(H,74,82)/t38-,48-,49+,50+,51+,52+,53+,54+,56-/m1/s1 ZFWXTIRTVJJPDT-QOCTXULSSA-N CHEMBL558935 661763 CC(C)NCc1ccc(C[C@H]2NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N)NC(=O)[C@@H](N)Cc5ccc(O)cc5)N(C)C(=O)c6ccc7ccccc7c6)cc1 InChI=1S/C64H75N11O11S2/c1-37(2)67-34-43-21-19-42(20-22-43)32-50-58(80)68-49(30-39-13-7-5-8-14-39)59(81)72-53(62(84)73-54(38(3)76)55(66)78)36-88-87-35-52(71-57(79)48(65)29-41-23-27-47(77)28-24-41)61(83)69-51(31-40-15-9-6-10-16-40)60(82)74-56(63(85)70-50)75(4)64(86)46-26-25-44-17-11-12-18-45(44)33-46/h5-28,33,37-38,48-54,56,67,76-77H,29-32,34-36,65H2,1-4H3,(H2,66,78)(H,68,80)(H,69,83)(H,70,85)(H,71,79)(H,72,81)(H,73,84)(H,74,82)/t38-,48-,49+,50+,51+,52+,53+,54+,56+/m1/s1 ZFWXTIRTVJJPDT-ASEHIVSNSA-N CHEMBL541199 659939 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)N)N(C)C(=O)c7ccc8ccccc8c7)cc1 InChI=1S/C64H70N10O8S2/c1-39(2)67-36-43-24-22-42(23-25-43)33-53-59(77)70-52(31-40-14-6-4-7-15-40)60(78)72-55(62(80)68-51(56(66)75)34-44-26-27-45-18-10-12-20-47(45)30-44)38-84-83-37-50(65)58(76)69-54(32-41-16-8-5-9-17-41)61(79)73-57(63(81)71-53)74(3)64(82)49-29-28-46-19-11-13-21-48(46)35-49/h4-30,35,39,50-55,57,67H,31-34,36-38,65H2,1-3H3,(H2,66,75)(H,68,80)(H,69,76)(H,70,77)(H,71,81)(H,72,78)(H,73,79)/t50-,51+,52+,53+,54+,55+,57-/m1/s1 OUJGVKJPCLCCKD-GFXCKNTHSA-N CHEMBL558345 654702 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)N)N(C)C(=O)c7ccc8ccccc8c7)cc1 InChI=1S/C64H70N10O8S2/c1-39(2)67-36-43-24-22-42(23-25-43)33-53-59(77)70-52(31-40-14-6-4-7-15-40)60(78)72-55(62(80)68-51(56(66)75)34-44-26-27-45-18-10-12-20-47(45)30-44)38-84-83-37-50(65)58(76)69-54(32-41-16-8-5-9-17-41)61(79)73-57(63(81)71-53)74(3)64(82)49-29-28-46-19-11-13-21-48(46)35-49/h4-30,35,39,50-55,57,67H,31-34,36-38,65H2,1-3H3,(H2,66,75)(H,68,80)(H,69,76)(H,70,77)(H,71,81)(H,72,78)(H,73,79)/t50-,51+,52+,53+,54+,55+,57+/m1/s1 OUJGVKJPCLCCKD-NUXBESAOSA-N CHEMBL553655 663434 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N(C)C(=O)c5ccc6ccccc6c5)cc1 InChI=1S/C55H66N10O9S2/c1-32(2)58-29-37-21-19-36(20-22-37)27-43-50(69)60-42(25-34-13-7-5-8-14-34)51(70)62-45(53(72)63-46(33(3)66)47(57)67)31-76-75-30-41(56)49(68)59-44(26-35-15-9-6-10-16-35)52(71)64-48(54(73)61-43)65(4)55(74)40-24-23-38-17-11-12-18-39(38)28-40/h5-24,28,32-33,41-46,48,58,66H,25-27,29-31,56H2,1-4H3,(H2,57,67)(H,59,68)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,71)/t33-,41+,42+,43+,44+,45+,46+,48-/m1/s1 VABWJEMMIDGNDC-OFMOJSQQSA-N CHEMBL563462 665213 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N(C)C(=O)c5ccc6ccccc6c5)cc1 InChI=1S/C55H66N10O9S2/c1-32(2)58-29-37-21-19-36(20-22-37)27-43-50(69)60-42(25-34-13-7-5-8-14-34)51(70)62-45(53(72)63-46(33(3)66)47(57)67)31-76-75-30-41(56)49(68)59-44(26-35-15-9-6-10-16-35)52(71)64-48(54(73)61-43)65(4)55(74)40-24-23-38-17-11-12-18-39(38)28-40/h5-24,28,32-33,41-46,48,58,66H,25-27,29-31,56H2,1-4H3,(H2,57,67)(H,59,68)(H,60,69)(H,61,73)(H,62,70)(H,63,72)(H,64,71)/t33-,41+,42+,43+,44+,45+,46+,48+/m1/s1 VABWJEMMIDGNDC-SWDBKDPZSA-N CHEMBL553656 663435 CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC2=O)C(=O)N)N(C)C(=O)c5ccc6ccccc6c5)cc1 InChI=1S/C51H59N9O8S2/c1-30(2)54-27-34-15-13-32(14-16-34)24-41-47(64)56-40(25-33-17-21-38(61)22-18-33)48(65)58-43(44(53)62)29-70-69-28-39(52)46(63)55-42(23-31-9-5-4-6-10-31)49(66)59-45(50(67)57-41)60(3)51(68)37-20-19-35-11-7-8-12-36(35)26-37/h4-22,26,30,39-43,45,54,61H,23-25,27-29,52H2,1-3H3,(H2,53,62)(H,55,63)(H,56,64)(H,57,67)(H,58,65)(H,59,66)/t39-,40-,41-,42-,43-,45+/m0/s1 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JEIPZRACKXFYIK-GOSISDBHSA-N CHEMBL513966 614855 CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]3COc4c(F)ccc(OC)c4C3 InChI=1S/C24H28F2N2O2/c1-3-10-28(11-4-5-16-14-27-22-8-6-17(25)12-19(16)22)18-13-20-23(29-2)9-7-21(26)24(20)30-15-18/h6-9,12,14,18,27H,3-5,10-11,13,15H2,1-2H3/t18-/m0/s1 JEIPZRACKXFYIK-SFHVURJKSA-N CHEMBL1600022 1123906 CCCN(CCC)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3cocc3 InChI=1S/C17H23N9O3/c1-3-6-25(7-4-2)10-13-14(17(27)21-19-9-12-5-8-28-11-12)20-24-26(13)16-15(18)22-29-23-16/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,18,22)(H,21,27) GRUQXVFDQCBPEG-UHFFFAOYSA-N CHEMBL1890348 1330919 CCCN(CCC)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3cocc3 InChI=1S/C17H23N9O3/c1-3-6-25(7-4-2)10-13-14(17(27)21-19-9-12-5-8-28-11-12)20-24-26(13)16-15(18)22-29-23-16/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,18,22)(H,21,27)/b19-9+ GRUQXVFDQCBPEG-DJKKODMXSA-N CHEMBL280061 121914 CC(C)N(CCCCCO)C(=O)N1C[C@H](N)[C@@H](C1)C(=O)O 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CCCN(C[C@H](O)CO\N=C(/Cl)\c1oc2ccccc2n1)C(C)C InChI=1S/C17H24ClN3O3/c1-4-9-21(12(2)3)10-13(22)11-23-20-16(18)17-19-14-7-5-6-8-15(14)24-17/h5-8,12-13,22H,4,9-11H2,1-3H3/b20-16-/t13-/m1/s1 XYMHKSJVWXJZNC-SFKFPXOQSA-N CHEMBL558504 667501 CCCN(C[C@H](O)CO\N=C(/Cl)\c1oc2ccccc2n1)C(C)C InChI=1S/C17H24ClN3O3/c1-4-9-21(12(2)3)10-13(22)11-23-20-16(18)17-19-14-7-5-6-8-15(14)24-17/h5-8,12-13,22H,4,9-11H2,1-3H3/b20-16-/t13-/m0/s1 XYMHKSJVWXJZNC-BPHPCYGNSA-N CHEMBL1230004 792354 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 METKIMKYRPQLGS-GFCCVEGCSA-N CHEMBL24 101279 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N CHEMBL1506146 1030030 CCCNC(=O)CN1\C(=C\C(=O)C(C)(C)C)\S\C(=C/c2oc(cc2)c3ccc(cc3)[N+](=O)[O-])\C1=O 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CHEMBL602235 696605 CC(C)OC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO/c1-9(2)19-7-12-11-6-18-8-15(11,12)10-3-4-13(16)14(17)5-10/h3-5,9,11-12,18H,6-8H2,1-2H3/t11-,12-,15+/m0/s1 JNLXUEPMJIMNHM-SLEUVZQESA-N CHEMBL605209 696664 CC(C)OC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO/c1-9(2)19-7-12-11-6-18-8-15(11,12)10-3-4-13(16)14(17)5-10/h3-5,9,11-12,18H,6-8H2,1-2H3/t11-,12-,15+/m1/s1 JNLXUEPMJIMNHM-JMSVASOKSA-N CHEMBL598825 696543 CCCOC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO/c1-2-5-19-8-12-11-7-18-9-15(11,12)10-3-4-13(16)14(17)6-10/h3-4,6,11-12,18H,2,5,7-9H2,1H3/t11-,12-,15+/m1/s1 GXWUVPPXUBCALT-JMSVASOKSA-N CHEMBL599845 696542 CCCOC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO/c1-2-5-19-8-12-11-7-18-9-15(11,12)10-3-4-13(16)14(17)6-10/h3-4,6,11-12,18H,2,5,7-9H2,1H3/t11-,12-,15+/m0/s1 GXWUVPPXUBCALT-SLEUVZQESA-N CHEMBL589069 697442 CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)N4CCN(CC4)[C@@H](C)[C@@H](C)O 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InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m1/s1 FRPRNNRJTCONEC-COPCDDAFSA-N CHEMBL435380 299978 CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c3ccccc3 InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1 FRPRNNRJTCONEC-BWAGFHJFSA-N CHEMBL609398 708922 CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c3ccccc3 InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18?,21-,22-/m1/s1 FRPRNNRJTCONEC-IPKCRJEZSA-N CHEMBL580153 688593 CCC(=O)O[C@H]([C@@H]1C[C@@H]2CCN1C[C@H]2C=C)c3ccnc4ccccc34 InChI=1S/C22H26N2O2/c1-3-15-14-24-12-10-16(15)13-20(24)22(26-21(25)4-2)18-9-11-23-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20,22H,1,4,10,12-14H2,2H3/t15-,16-,20-,22+/m0/s1 HXIOQHAJPMQTTN-VPZAWKCMSA-N CHEMBL602190 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InChI=1S/C22H27Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-25-20)16(2)26-21(28)18-8-7-17(23)15-19(18)24/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H,26,28)/t16-/m0/s1 QGHIGFQXHIFPDD-INIZCTEOSA-N CHEMBL461388 557228 CCCS(=O)(=O)N1CCC(CC1)([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)c3ccccn3 InChI=1S/C22H27Cl2N3O3S/c1-3-14-31(29,30)27-12-9-22(10-13-27,20-6-4-5-11-25-20)16(2)26-21(28)18-8-7-17(23)15-19(18)24/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3,(H,26,28)/t16-/m1/s1 QGHIGFQXHIFPDD-MRXNPFEDSA-N CHEMBL461389 557229 CCCS(=O)(=O)N1CCC(CC1)([C@@H](C)NC(=O)c2cc(F)cc(F)c2Cl)c3ccccn3 InChI=1S/C22H26ClF2N3O3S/c1-3-12-32(30,31)28-10-7-22(8-11-28,19-6-4-5-9-26-19)15(2)27-21(29)17-13-16(24)14-18(25)20(17)23/h4-6,9,13-15H,3,7-8,10-12H2,1-2H3,(H,27,29)/t15-/m1/s1 GVYNCFZOJJTICP-OAHLLOKOSA-N CHEMBL517410 557301 CCCS(=O)(=O)N1CCC(CC1)([C@@H](C)NC(=O)c2cc(F)cc(F)c2Cl)c3ccccn3 InChI=1S/C22H26ClF2N3O3S/c1-3-12-32(30,31)28-10-7-22(8-11-28,19-6-4-5-9-26-19)15(2)27-21(29)17-13-16(24)14-18(25)20(17)23/h4-6,9,13-15H,3,7-8,10-12H2,1-2H3,(H,27,29)/t15-/m0/s1 GVYNCFZOJJTICP-HNNXBMFYSA-N CHEMBL553949 663896 C[C@@H]1C[C@]23O[C@]2(\C=C(/C)\[C@H](O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@H]([C@@H](OC(=O)C)[C@H](C)C3=O)C5(C)C)[C@@H]1OC(=O)c6ccccc6 InChI=1S/C36H40O9/c1-19-17-36-31(44-33(41)24-15-11-8-12-16-24)20(2)18-35(36,45-36)30(39)21(3)28(42-22(4)37)25-26(34(25,5)6)29(27(19)38)43-32(40)23-13-9-7-10-14-23/h7-17,20-21,25-29,31,38H,18H2,1-6H3/b19-17+/t20-,21-,25+,26-,27-,28-,29+,31+,35+,36+/m1/s1 CYKBATSQYYKRDV-CEJPBEFTSA-N CHEMBL554574 658606 C[C@@H]1C[C@]23O[C@]2(\C=C(/C)\[C@H](O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@H]([C@@H](OC(=O)C)[C@H](C)C3=O)C5(C)C)[C@@H]1OC(=O)c6ccccc6 InChI=1S/C36H40O9/c1-19-17-36-31(44-33(41)24-15-11-8-12-16-24)20(2)18-35(36,45-36)30(39)21(3)28(42-22(4)37)25-26(34(25,5)6)29(27(19)38)43-32(40)23-13-9-7-10-14-23/h7-17,20-21,25-29,31,38H,18H2,1-6H3/b19-17+/t20-,21+,25-,26+,27+,28+,29-,31-,35-,36-/m0/s1 CYKBATSQYYKRDV-RXNHQDEOSA-N CHEMBL1376076 899960 C[C@H]1CCC\C=C\C2C[C@H](O)C[C@@]2(O)C\C=C\C(=O)O1 InChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16?/m0/s1 YARPKTMEHCQHGA-ICYVJZMTSA-N CHEMBL1559663 1083547 C[C@H]1CCC\C=C\C2C[C@H](O)C[C@@]2(O)C\C=C\C(=O)O1 InChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1 YARPKTMEHCQHGA-JPXKWFFHSA-N CHEMBL506890 581143 C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@]7(O)[C@@H](OC(=O)c8ccccc8)[C@@H](C)[C@H]1[C@H]7[C@@]5(O2)[C@H](C)C[C@]4(O3)C(=C)C 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InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-6,8,10-12,14,19-21H,2,4,7,9H2,1H3/b5-3+,8-6+/t12-,14+/m1/s1 DRIZFYXNZQASTN-XUOOWUFRSA-N CHEMBL560864 655296 C[C@H]1C\C=C\CC\C=C\[C@H](O)Cc2cc(O)cc(O)c2C(=O)O1 InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-6,8,10-12,14,19-21H,2,4,7,9H2,1H3/b5-3+,8-6+/t12-,14-/m1/s1 DRIZFYXNZQASTN-ACOYJBDVSA-N CHEMBL1422227 946111 C[C@@H]1CCC[C@@H](O)\C=C/C(=O)O[C@]23[C@@H](\C=C\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 GBOGMAARMMDZGR-BKRFDJOMSA-N CHEMBL1554187 1078071 C[C@@H]1CCC[C@@H](O)\C=C/C(=O)O[C@]23[C@@H](\C=C\C1)[C@H](O)C(=C)[C@@H](C)[C@H]2[C@H](Cc4ccccc4)NC3=O 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C[C@@H]1CC=CC(=O)[C@H]1C(=O)C[C@H]2CCCN2CCCO InChI=1S/C16H25NO3/c1-12-5-2-7-14(19)16(12)15(20)11-13-6-3-8-17(13)9-4-10-18/h2,7,12-13,16,18H,3-6,8-11H2,1H3/t12-,13-,16+/m0/s1 RQOOACKVJJWLLA-HEHGZKQESA-N CHEMBL1405574 929458 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12?,13+,16+,17-,18-,19-/m1/s1 FIHJKUPKCHIPAT-AOXUDDSLSA-N CHEMBL353548 394186 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1 FIHJKUPKCHIPAT-NKHDUEHSSA-N CHEMBL455993 613178 C[C@@H]1CC[C@H](C=C1\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(=C)C 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C[C@H]1CNCCCN1S(=O)(=O)c2cccc3cncc(C)c23 InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m1/s1 AWDORCFLUJZUQS-CYBMUJFWSA-N CHEMBL551107 663562 C[C@H]1CN(CCN1C[C@H]2COc3ccc4nc(C)ccc4c3O2)c5ccc6ccccc6n5 InChI=1S/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21+/m1/s1 SZQOJBUUZPJIPU-CTNGQTDRSA-N CHEMBL565234 663559 C[C@H]1CN(CCN1C[C@H]2COc3ccc4nc(C)ccc4c3O2)c5ccc6ccccc6n5 InChI=1S/C27H28N4O2/c1-18-7-9-22-24(28-18)10-11-25-27(22)33-21(17-32-25)16-30-13-14-31(15-19(30)2)26-12-8-20-5-3-4-6-23(20)29-26/h3-12,19,21H,13-17H2,1-2H3/t19-,21-/m0/s1 SZQOJBUUZPJIPU-FPOVZHCZSA-N CHEMBL554157 654339 C[C@H]1CN[C@H]2[C@H](C1)O[C@]3(CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](CC[C@@]6(C)[C@@H]5CC4=C(C)C3)n7ccnn7)[C@H]2C 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CHEMBL564443 666695 C[C@H]1CN[C@H]2[C@H](C1)O[C@]3(CC[C@@H]4[C@H]5CC[C@@H]6C[C@H](N)CC[C@]6(C)[C@@H]5CC4=C(C)C3)[C@H]2C InChI=1S/C28H46N2O/c1-16-11-25-26(30-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(29)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h16,18-22,24-26,30H,5-15,29H2,1-4H3/t16-,18+,19+,20+,21-,22-,24-,25+,26-,27-,28-/m0/s1 RYQZLUBXFWVFHG-GGMUODEGSA-N CHEMBL551553 664866 C[C@H]1CN[C@H]2[C@H](C1)O[C@]3(CC[C@H]4[C@H]5CC[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5CC4=C(C)C3)[C@H]2C InChI=1S/C28H43NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h16,18-19,21-22,24-26,29H,5-15H2,1-4H3/t16-,18+,19-,21-,22-,24-,25+,26-,27-,28-/m0/s1 DBIRHIDQCYQDSK-VZFPRVOMSA-N CHEMBL563930 666673 C[C@H]1CN[C@H]2[C@H](C1)O[C@]3(CC[C@H]4[C@H]5CC[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5CC4=C(C)C3)[C@H]2C InChI=1S/C28H43NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h16,18-19,21-22,24-26,29H,5-15H2,1-4H3/t16-,18+,19+,21-,22-,24-,25+,26-,27-,28-/m0/s1 DBIRHIDQCYQDSK-FPVLXLKQSA-N CHEMBL1172928 751199 C[C@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2 InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 RCOBKSKAZMVBHT-TVQRCGJNSA-N CHEMBL1172929 751200 C[C@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2 InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m1/s1 RCOBKSKAZMVBHT-RNCFNFMXSA-N CHEMBL1615555 1138506 C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)c4CCC[n+]4c2)CC[C@H]1O InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33+,36+,37+,39+,40-/m0/s1 ZSATVXRUAGIIJL-MVAQBCQISA-N CHEMBL541962 658158 C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)c4CCC[n+]4c2)CC[C@H]1O InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33+,36+,37-,39-,40-/m1/s1 ZSATVXRUAGIIJL-NMHXFYNSSA-N CHEMBL539960 663452 C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@H](CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)[C@H]4CCCN4C2)CC[C@H]1O InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35-,36-,37-,38+,39-,40-/m1/s1 JOTBJXJGDRSICD-LAFHZFMTSA-N CHEMBL540975 661778 C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@H](CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)[C@H]4CCCN4C2)CC[C@H]1O InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35-,36+,37+,38+,39-,40-/m1/s1 JOTBJXJGDRSICD-LLZHOJKQSA-N CHEMBL555704 663453 C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@H](CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)[C@H]4CCCN4C2)CC[C@H]1O InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33+,35-,36+,37-,38+,39-,40-/m1/s1 JOTBJXJGDRSICD-HNFPMKNHSA-N CHEMBL611204 708578 C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCCN2C InChI=1S/C9H17NO2S/c1-7-12-9(6-13(7)11)8-4-3-5-10(8)2/h7-9H,3-6H2,1-2H3/t7-,8-,9+,13?/m1/s1 FXAMBWMILDAFOW-CZINGWOISA-N CHEMBL611205 708579 C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCCN2C InChI=1S/C9H17NO2S/c1-7-12-9(6-13(7)11)8-4-3-5-10(8)2/h7-9H,3-6H2,1-2H3/t7-,8?,9+,13?/m0/s1 FXAMBWMILDAFOW-RSAQKFLCSA-N CHEMBL611208 708582 C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCCN2C InChI=1S/C9H17NO2S/c1-7-12-9(6-13(7)11)8-4-3-5-10(8)2/h7-9H,3-6H2,1-2H3/t7-,8+,9+,13?/m0/s1 FXAMBWMILDAFOW-ZNZYSOMVSA-N CHEMBL611210 708584 C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCCN2C InChI=1S/C9H17NO2S/c1-7-12-9(6-13(7)11)8-4-3-5-10(8)2/h7-9H,3-6H2,1-2H3/t7-,8+,9+,13?/m1/s1 FXAMBWMILDAFOW-OTBBMYEOSA-N CHEMBL1199245 773195 C[C@@H]1O[C@@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3/h8-10H,4-7H2,1-3H3/q+1/t8-,9?,10+,14?/m1/s1 DAXFFIHSDRDSKA-LISWRGBSSA-N CHEMBL541424 653978 C[C@@H]1O[C@@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3/h8-10H,4-7H2,1-3H3/q+1/t8-,9+,10+,14?/m1/s1 DAXFFIHSDRDSKA-KIWYXKPISA-N CHEMBL1198594 772544 C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3/h8-10H,4-7H2,1-3H3/q+1/t8-,9?,10+,14?/m0/s1 DAXFFIHSDRDSKA-YIRRWDMUSA-N CHEMBL553241 653977 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CHEMBL562219 659570 C[C@@H](C1CC1)N2C=C(Cl)N=C(Nc3c(Cl)cc(OC(F)F)cc3Cl)C2=O InChI=1S/C16H14Cl3F2N3O2/c1-7(8-2-3-8)24-6-12(19)22-14(15(24)25)23-13-10(17)4-9(5-11(13)18)26-16(20)21/h4-8,16H,2-3H2,1H3,(H,22,23)/t7-/m0/s1 NFRNVFLIULAQST-ZETCQYMHSA-N CHEMBL554526 662621 C[C@@H](Cc1ccccc1)N2C(=O)c3c(ccnc3C(F)(F)F)N=C2c4ccccc4O InChI=1S/C23H18F3N3O2/c1-14(13-15-7-3-2-4-8-15)29-21(16-9-5-6-10-18(16)30)28-17-11-12-27-20(23(24,25)26)19(17)22(29)31/h2-12,14,30H,13H2,1H3/t14-/m0/s1 KLURSWGCQQKDCT-AWEZNQCLSA-N CHEMBL565122 659002 C[C@@H](Cc1ccccc1)N2C(=O)c3c(ccnc3C(F)(F)F)N=C2c4ccccc4O InChI=1S/C23H18F3N3O2/c1-14(13-15-7-3-2-4-8-15)29-21(16-9-5-6-10-18(16)30)28-17-11-12-27-20(23(24,25)26)19(17)22(29)31/h2-12,14,30H,13H2,1H3/t14-/m1/s1 KLURSWGCQQKDCT-CQSZACIVSA-N CHEMBL550027 661635 C[C@H](CCC=C(C)C)[C@@H]1C[C@@H]2CC(=C[C@H](\C=C(/C)\C3CCC(CC3)C(=O)O)[C@@]2(C=C1)C(=O)O)C InChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23?,24?,25+,26+,27-,30+/m1/s1 OTBMTWUPWVANPM-RYPYQSNRSA-N CHEMBL556082 663322 C[C@H](CCC=C(C)C)[C@@H]1C[C@@H]2CC(=C[C@H](\C=C(/C)\C3CCC(CC3)C(=O)O)[C@@]2(C=C1)C(=O)O)C InChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23?,24?,25+,26-,27-,30+/m1/s1 OTBMTWUPWVANPM-PHEJYOGTSA-N CHEMBL179117 401454 C[C@@H](CCCC(C)(C)O)C1CCC2\C(=C/C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)\CCC[C@]12C InChI=1S/C27H44O4/c1-18(7-5-13-25(2,3)30)21-11-12-22-20(8-6-14-26(21,22)4)10-9-19-15-23(28)27(17-31-27)24(29)16-19/h9-10,18,21-24,28-30H,5-8,11-17H2,1-4H3/b19-9-,20-10-/t18-,21?,22?,23+,24+,26+,27-/m0/s1 NLUJULKLXDSMDP-QDEZWNEKSA-N CHEMBL181793 401476 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C[C@H](CCCC(C)(C)O)C1CCC2\C(=C/C=C3C[C@@H](O)C(O)[C@H](O)C3)\CCCC12C InChI=1S/C26H44O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h9-10,17,20-24,27-30H,5-8,11-16H2,1-4H3/b18-9-,19-10-/t17-,20?,21?,22-,23-,24+,26?/m1/s1 CAGYDFRJDSWOLS-QRJKGWMZSA-N CHEMBL125183 303936 C[C@H](CCCC(C)(C)O)C1CCC2\C(=C/C=C3C[C@@H](O)C(O)[C@H](O)C3)\CCCC12C InChI=1S/C26H44O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h9-10,17,20-24,27-30H,5-8,11-16H2,1-4H3/b18-9-,19-10-/t17-,20?,21?,22-,23-,24-,26?/m1/s1 CAGYDFRJDSWOLS-XYLOAJRDSA-N CHEMBL551326 664072 C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](OCCCO)[C@@H](O)C3=C)\CCC[C@]12C InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1 FZEXGDDBXLBRTD-SJSKTVLPSA-N CHEMBL564855 655306 C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)[C@@H](OCCCO)[C@@H](O)C3=C)\CCC[C@]12C InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28-,30-/m1/s1 FZEXGDDBXLBRTD-BPHNZSRVSA-N CHEMBL1078588 716929 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(O)[C@H](O)C3)\CCC[C@]12C InChI=1S/C26H44O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h9-10,17,20-24,27-30H,5-8,11-16H2,1-4H3/b18-9-,19-10+/t17-,20-,21+,22-,23-,24+,26-/m1/s1 CAGYDFRJDSWOLS-YUAOTPKASA-N CHEMBL1078757 716930 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(O)[C@H](O)C3)\CCC[C@]12C InChI=1S/C26H44O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h9-10,17,20-24,27-30H,5-8,11-16H2,1-4H3/b18-9-,19-10+/t17-,20-,21+,22-,23-,24-,26-/m1/s1 CAGYDFRJDSWOLS-FSDUYWGZSA-N CHEMBL552007 660661 C[C@@H](CC\C=C(/C)\C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 CYHOTEDWAOHQLA-HCJSCJCOSA-N CHEMBL558710 667792 C[C@@H](CC\C=C(/C)\C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 CYHOTEDWAOHQLA-AKGXXHIGSA-N CHEMBL561188 658854 C[C@@H](CC\C=C(/CO)\C(=O)O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@@]12C InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 YWPLTMNXKKXXII-HJTGRKLOSA-N CHEMBL565135 658845 C[C@@H](CC\C=C(/CO)\C(=O)O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@@]12C InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 YWPLTMNXKKXXII-CYWJYPAKSA-N CHEMBL556651 666306 C[C@@H](CCOC(=O)c1ccccc1Cl)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)6-7-19-13(18)11-4-2-3-5-12(11)14/h2-5,8-10H,6-7H2,1H3/t10-/m0/s1 UPNCASFZAJFPGP-JTQLQIEISA-N CHEMBL571907 661016 C[C@@H](CCOC(=O)c1ccccc1Cl)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)6-7-19-13(18)11-4-2-3-5-12(11)14/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1 UPNCASFZAJFPGP-SNVBAGLBSA-N CHEMBL549452 662795 C[C@@H](CCOC(=O)c1ccccc1)n2cncn2 InChI=1S/C13H15N3O2/c1-11(16-10-14-9-15-16)7-8-18-13(17)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1 PIHWYXBMKRYMEL-LLVKDONJSA-N CHEMBL556443 666303 C[C@@H](CCOC(=O)c1ccccc1)n2cncn2 InChI=1S/C13H15N3O2/c1-11(16-10-14-9-15-16)7-8-18-13(17)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3/t11-/m0/s1 PIHWYXBMKRYMEL-NSHDSACASA-N CHEMBL549384 661035 C[C@@H](CCOC(=O)c1ccc(C)cc1)n2cncn2 InChI=1S/C14H17N3O2/c1-11-3-5-13(6-4-11)14(18)19-8-7-12(2)17-10-15-9-16-17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m1/s1 QBPIZSRWFCJLLM-GFCCVEGCSA-N CHEMBL562284 655779 C[C@@H](CCOC(=O)c1ccc(C)cc1)n2cncn2 InChI=1S/C14H17N3O2/c1-11-3-5-13(6-4-11)14(18)19-8-7-12(2)17-10-15-9-16-17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m0/s1 QBPIZSRWFCJLLM-LBPRGKRZSA-N CHEMBL549859 662802 C[C@@H](CCOC(=O)c1cccc(Cl)c1)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)5-6-19-13(18)11-3-2-4-12(14)7-11/h2-4,7-10H,5-6H2,1H3/t10-/m0/s1 ONDBKHWOZXLRLM-JTQLQIEISA-N CHEMBL563854 659212 C[C@@H](CCOC(=O)c1cccc(Cl)c1)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)5-6-19-13(18)11-3-2-4-12(14)7-11/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1 ONDBKHWOZXLRLM-SNVBAGLBSA-N CHEMBL551538 664524 C[C@@H](CCOC(=O)c1ccc(Cl)cc1)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)6-7-19-13(18)11-2-4-12(14)5-3-11/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1 HYYOYEYVPSCONC-SNVBAGLBSA-N CHEMBL556859 666324 C[C@@H](CCOC(=O)c1ccc(Cl)cc1)n2cncn2 InChI=1S/C13H14ClN3O2/c1-10(17-9-15-8-16-17)6-7-19-13(18)11-2-4-12(14)5-3-11/h2-5,8-10H,6-7H2,1H3/t10-/m0/s1 HYYOYEYVPSCONC-JTQLQIEISA-N CHEMBL477820 590695 C[C@H]([C@H]1C[C@]1(C)c2ccccc2)N3CCN(CC3)c4ccc(C)cc4C InChI=1S/C24H32N2/c1-18-10-11-23(19(2)16-18)26-14-12-25(13-15-26)20(3)22-17-24(22,4)21-8-6-5-7-9-21/h5-11,16,20,22H,12-15,17H2,1-4H3/t20-,22+,24+/m0/s1 JUUPBTSCNSERAG-BGWNEDDSSA-N CHEMBL523994 591855 C[C@H]([C@H]1C[C@]1(C)c2ccccc2)N3CCN(CC3)c4ccc(C)cc4C InChI=1S/C24H32N2/c1-18-10-11-23(19(2)16-18)26-14-12-25(13-15-26)20(3)22-17-24(22,4)21-8-6-5-7-9-21/h5-11,16,20,22H,12-15,17H2,1-4H3/t20-,22-,24-/m1/s1 JUUPBTSCNSERAG-KIFXHHALSA-N CHEMBL555285 664867 C[C@H](CN1C(Br)NC2=C1N=C(N)NC2=O)OCP(=O)(O)O InChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m0/s1 AOXUTPPKHNPZPN-WSAWMEMJSA-N CHEMBL561552 657787 C[C@H](CN1C(Br)NC2=C1N=C(N)NC2=O)OCP(=O)(O)O InChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m1/s1 AOXUTPPKHNPZPN-WZIMWHJTSA-N CHEMBL1316401 840285 C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34 InChI=1S/C29H43N5O/c1-20-17-28-26(30-24(20)5)11-7-9-14-33(28)16-13-22(3)32-35-23(4)19-34-15-10-8-12-27-29(34)18-21(2)25(6)31-27/h17-18,23H,7-16,19H2,1-6H3/b32-22+/t23-/m0/s1 PQCZLFZLWVVYDJ-JZRQUBEPSA-N CHEMBL1437988 961872 C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34 InChI=1S/C29H43N5O/c1-20-17-28-26(30-24(20)5)11-7-9-14-33(28)16-13-22(3)32-35-23(4)19-34-15-10-8-12-27-29(34)18-21(2)25(6)31-27/h17-18,23H,7-16,19H2,1-6H3/t23-/m0/s1 PQCZLFZLWVVYDJ-QHCPKHFHSA-N CHEMBL529382 624729 C[C@H](CNc1ccnc(Nc2ccc3NC(=O)Nc3c2)n1)c4ccccc4 InChI=1S/C20H20N6O/c1-13(14-5-3-2-4-6-14)12-22-18-9-10-21-19(26-18)23-15-7-8-16-17(11-15)25-20(27)24-16/h2-11,13H,12H2,1H3,(H2,24,25,27)(H2,21,22,23,26)/t13-/m0/s1 QULNPHKANJCUEA-ZDUSSCGKSA-N CHEMBL535270 641424 C[C@H](CNc1ccnc(Nc2ccc3NC(=O)Nc3c2)n1)c4ccccc4 InChI=1S/C20H20N6O/c1-13(14-5-3-2-4-6-14)12-22-18-9-10-21-19(26-18)23-15-7-8-16-17(11-15)25-20(27)24-16/h2-11,13H,12H2,1H3,(H2,24,25,27)(H2,21,22,23,26)/t13-/m1/s1 QULNPHKANJCUEA-CYBMUJFWSA-N CHEMBL468775 623660 C[C@@H](CN)COc1c(C)cccc1C InChI=1S/C12H19NO/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m1/s1 IUZSMIWGQPHIGJ-SECBINFHSA-N CHEMBL485647 623661 C[C@@H](CN)COc1c(C)cccc1C InChI=1S/C12H19NO/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m0/s1 IUZSMIWGQPHIGJ-VIFPVBQESA-N CHEMBL486315 623543 C[C@H](CN)COc1c(C)cc(Cl)cc1C InChI=1S/C12H18ClNO/c1-8(6-14)7-15-12-9(2)4-11(13)5-10(12)3/h4-5,8H,6-7,14H2,1-3H3/t8-/m1/s1 JRDPQDGWJJDILR-MRVPVSSYSA-N CHEMBL501561 623544 C[C@H](CN)COc1c(C)cc(Cl)cc1C InChI=1S/C12H18ClNO/c1-8(6-14)7-15-12-9(2)4-11(13)5-10(12)3/h4-5,8H,6-7,14H2,1-3H3/t8-/m0/s1 JRDPQDGWJJDILR-QMMMGPOBSA-N CHEMBL444700 623665 C[C@H](CN)CSc1c(C)cccc1C InChI=1S/C12H19NS/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m0/s1 DKPRBIUBNMXBKY-VIFPVBQESA-N CHEMBL448542 623664 C[C@H](CN)CSc1c(C)cccc1C InChI=1S/C12H19NS/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m1/s1 DKPRBIUBNMXBKY-SECBINFHSA-N CHEMBL538455 667980 C[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3NC(=O)C)C(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)N InChI=1S/C50H84N10O27/c1-17(16-82-50-37(71)36(70)34(68)28(14-62)86-50)42(74)59-24(40(51)72)9-8-10-26(46(78)54-18(2)43(75)55-20(4)47(79)80)58-30(66)12-11-25(41(52)73)60-44(76)19(3)53-45(77)21(5)83-39-32(57-23(7)65)48(81)84-29(15-63)38(39)87-49-31(56-22(6)64)35(69)33(67)27(13-61)85-49/h17-21,24-29,31-39,48-50,61-63,67-71,81H,8-16H2,1-7H3,(H2,51,72)(H2,52,73)(H,53,77)(H,54,78)(H,55,75)(H,56,64)(H,57,65)(H,58,66)(H,59,74)(H,60,76)(H,79,80)/t17-,18-,19+,20-,21-,24+,25-,26-,27-,28-,29-,31-,32-,33-,34-,35-,36+,37+,38-,39-,48-,49+,50-/m1/s1 CEGRZVLLVATCJO-DVHOZZJGSA-N CHEMBL563134 660822 C[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3NC(=O)C)C(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)N InChI=1S/C50H84N10O27/c1-17(16-82-50-37(71)36(70)34(68)28(14-62)86-50)42(74)59-24(40(51)72)9-8-10-26(46(78)54-18(2)43(75)55-20(4)47(79)80)58-30(66)12-11-25(41(52)73)60-44(76)19(3)53-45(77)21(5)83-39-32(57-23(7)65)48(81)84-29(15-63)38(39)87-49-31(56-22(6)64)35(69)33(67)27(13-61)85-49/h17-21,24-29,31-39,48-50,61-63,67-71,81H,8-16H2,1-7H3,(H2,51,72)(H2,52,73)(H,53,77)(H,54,78)(H,55,75)(H,56,64)(H,57,65)(H,58,66)(H,59,74)(H,60,76)(H,79,80)/t17-,18-,19+,20-,21-,24+,25-,26-,27-,28-,29-,31-,32-,33-,34-,35-,36+,37+,38-,39-,48+,49+,50+/m1/s1 CEGRZVLLVATCJO-OKUXCEMDSA-N CHEMBL485174 623581 C[C@@H](COC(=S)Nc1ccc(C)cc1)NC(=O)c2ccccc2C(=O)O InChI=1S/C19H20N2O4S/c1-12-7-9-14(10-8-12)21-19(26)25-11-13(2)20-17(22)15-5-3-4-6-16(15)18(23)24/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)/t13-/m1/s1 WKELEZUOCDWKLI-CYBMUJFWSA-N CHEMBL485344 623582 C[C@@H](COC(=S)Nc1ccc(C)cc1)NC(=O)c2ccccc2C(=O)O InChI=1S/C19H20N2O4S/c1-12-7-9-14(10-8-12)21-19(26)25-11-13(2)20-17(22)15-5-3-4-6-16(15)18(23)24/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)/t13-/m0/s1 WKELEZUOCDWKLI-ZDUSSCGKSA-N CHEMBL449046 624339 C[C@@H](COC(=S)Nc1ccc(Cl)cc1)N2C(=O)c3ccccc3C2=O InChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)/t11-/m1/s1 QXEZAPCABUYZLP-LLVKDONJSA-N CHEMBL475525 624340 C[C@@H](COC(=S)Nc1ccc(Cl)cc1)N2C(=O)c3ccccc3C2=O InChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)/t11-/m0/s1 QXEZAPCABUYZLP-NSHDSACASA-N CHEMBL485345 623583 C[C@@H](COC(=S)Nc1ccc(Cl)cc1)NC(=O)c2ccccc2C(=O)O InChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t11-/m1/s1 XXEVAOCHQSJEMV-LLVKDONJSA-N CHEMBL486307 623641 C[C@@H](COC(=S)Nc1ccc(Cl)cc1)NC(=O)c2ccccc2C(=O)O InChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t11-/m0/s1 XXEVAOCHQSJEMV-NSHDSACASA-N CHEMBL554722 665004 C[C@@H](CO)N1C=C(C(=O)O)C(=O)c2cc(Cc3cccc(Cl)c3F)ccc12 InChI=1S/C20H17ClFNO4/c1-11(10-24)23-9-15(20(26)27)19(25)14-8-12(5-6-17(14)23)7-13-3-2-4-16(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m1/s1 PPCMZJZCQJICAL-LLVKDONJSA-N CHEMBL563525 659701 C[C@@H](CO)N1C=C(C(=O)O)C(=O)c2cc(Cc3cccc(Cl)c3F)ccc12 InChI=1S/C20H17ClFNO4/c1-11(10-24)23-9-15(20(26)27)19(25)14-8-12(5-6-17(14)23)7-13-3-2-4-16(21)18(13)22/h2-6,8-9,11,24H,7,10H2,1H3,(H,26,27)/t11-/m0/s1 PPCMZJZCQJICAL-NSHDSACASA-N CHEMBL561652 654884 C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3 InChI=1S/C20H20N2O6S2/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1 WXZJALPRVRLDDJ-ZDUSSCGKSA-N CHEMBL563381 661947 C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3 InChI=1S/C20H20N2O6S2/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)/t13-/m1/s1 WXZJALPRVRLDDJ-CYBMUJFWSA-N CHEMBL611148 709222 C[C@@H](CS)C(=O)N1[C@H](Cc2ccccc12)C(=O)O InChI=1S/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)/t8-,11-/m0/s1 XYVFGQVIZOKXTN-KWQFWETISA-N CHEMBL611149 709223 C[C@@H](CS)C(=O)N1[C@H](Cc2ccccc12)C(=O)O InChI=1S/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)/t8-,11-/m1/s1 XYVFGQVIZOKXTN-LDYMZIIASA-N CHEMBL1172193 750789 C[C@@H](N1CCC(CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45 InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m0/s1 IVXBCFLWMPMSAP-SFHVURJKSA-N CHEMBL1173044 750788 C[C@@H](N1CCC(CC1)C(=O)NCc2ccc3OCOc3c2)c4cccc5ccccc45 InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1 IVXBCFLWMPMSAP-GOSISDBHSA-N CHEMBL1188380 762330 C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2 InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1 IYOZTVGMEWJPKR-VOMCLLRMSA-N CHEMBL1338154 862038 C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2 InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12-/m1/s1 IYOZTVGMEWJPKR-IGBJHFKCSA-N CHEMBL36228 150239 C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2 InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12?/m1/s1 IYOZTVGMEWJPKR-XFKKCKKNSA-N CHEMBL1162935 744466 C[C@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3 InChI=1S/C21H21N3O4/c1-12(13-8-5-4-6-9-13)22-16-17(20(27)19(16)26)23-15-11-7-10-14(18(15)25)21(28)24(2)3/h4-12,22-23,25H,1-3H3/t12-/m1/s1 UPKKNBLBSMFFIU-GFCCVEGCSA-N CHEMBL219472 464842 C[C@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3 InChI=1S/C21H21N3O4/c1-12(13-8-5-4-6-9-13)22-16-17(20(27)19(16)26)23-15-11-7-10-14(18(15)25)21(28)24(2)3/h4-12,22-23,25H,1-3H3/t12-/m0/s1 UPKKNBLBSMFFIU-LBPRGKRZSA-N CHEMBL494993 577997 C[C@H](NCc1ccc2N(CC(C)(C)O)\C(=N\C(=O)c3ccc(s3)c4cn[nH]c4)\Nc2c1)C(C)(C)C InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m1/s1 MUAICZWSFWUFNA-MRXNPFEDSA-N CHEMBL522328 578070 C[C@H](NCc1ccc2N(CC(C)(C)O)\C(=N\C(=O)c3ccc(s3)c4cn[nH]c4)\Nc2c1)C(C)(C)C InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/s1 MUAICZWSFWUFNA-INIZCTEOSA-N CHEMBL472884 624364 C[C@@H](NCc1ccccc1)C(=O)Nc2c(C)cccc2C InChI=1S/C18H22N2O/c1-13-8-7-9-14(2)17(13)20-18(21)15(3)19-12-16-10-5-4-6-11-16/h4-11,15,19H,12H2,1-3H3,(H,20,21)/t15-/m1/s1 OLRWXLIJPOFTKY-OAHLLOKOSA-N CHEMBL473498 624365 C[C@@H](NCc1ccccc1)C(=O)Nc2c(C)cccc2C InChI=1S/C18H22N2O/c1-13-8-7-9-14(2)17(13)20-18(21)15(3)19-12-16-10-5-4-6-11-16/h4-11,15,19H,12H2,1-3H3,(H,20,21)/t15-/m0/s1 OLRWXLIJPOFTKY-HNNXBMFYSA-N CHEMBL495181 578069 C[C@H](N(C)Cc1ccc2N(CC(C)(C)O)\C(=N\C(=O)c3ccc(s3)c4cn[nH]c4)\Nc2c1)C(C)(C)C InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m1/s1 KWVOXKDNAQPLPP-QGZVFWFLSA-N CHEMBL522711 578071 C[C@H](N(C)Cc1ccc2N(CC(C)(C)O)\C(=N\C(=O)c3ccc(s3)c4cn[nH]c4)\Nc2c1)C(C)(C)C InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m0/s1 KWVOXKDNAQPLPP-KRWDZBQOSA-N CHEMBL607101 709543 C[C@H](N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)(C)C)c3ccccc3 InChI=1S/C35H45N5O6/c1-24(27-18-12-7-13-19-27)40(33(44)39-35(2,3)4)22-30(41)28(20-25-14-8-5-9-15-25)37-32(43)29(21-31(36)42)38-34(45)46-23-26-16-10-6-11-17-26/h5-19,24,28-30,41H,20-23H2,1-4H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,44)/t24-,28+,29+,30-/m1/s1 JWZDCFNILWOTAP-QVDUQQMDSA-N CHEMBL607102 709544 C[C@H](N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)(C)C)c3ccccc3 InChI=1S/C35H45N5O6/c1-24(27-18-12-7-13-19-27)40(33(44)39-35(2,3)4)22-30(41)28(20-25-14-8-5-9-15-25)37-32(43)29(21-31(36)42)38-34(45)46-23-26-16-10-6-11-17-26/h5-19,24,28-30,41H,20-23H2,1-4H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,44)/t24-,28-,29-,30+/m0/s1 JWZDCFNILWOTAP-DNEFNOKRSA-N CHEMBL135572 322694 C[C@@H](N(C)C(=O)C1=C(c2ccc(C)cc2)c3cccnc3C(=O)N1C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m1/s1 TTZWDLZPHOQUAU-MRXNPFEDSA-N CHEMBL336589 322692 C[C@@H](N(C)C(=O)C1=C(c2ccc(C)cc2)c3cccnc3C(=O)N1C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1 TTZWDLZPHOQUAU-INIZCTEOSA-N CHEMBL149245 347685 C[C@H](N)COc1ccccc1 InChI=1S/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1 IKYFHRVPKIFGMH-QMMMGPOBSA-N CHEMBL345518 348643 C[C@H](N)COc1ccccc1 InChI=1S/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1 IKYFHRVPKIFGMH-MRVPVSSYSA-N CHEMBL591431 697226 C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc2cccc(Cl)c2)c3ccc(cc3)C(=O)O InChI=1S/C21H16Cl3NO3S/c1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12/h2-9,11H,10H2,1H3,(H,25,26)(H,27,28)/t11-/m1/s1 YQUNVWHOTJLOLI-LLVKDONJSA-N CHEMBL599052 697086 C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc2cccc(Cl)c2)c3ccc(cc3)C(=O)O InChI=1S/C21H16Cl3NO3S/c1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12/h2-9,11H,10H2,1H3,(H,25,26)(H,27,28)/t11-/m0/s1 YQUNVWHOTJLOLI-NSHDSACASA-N CHEMBL539397 657530 C[C@H](NC(=O)c1cc(NC(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@H]3[C@H](O)Cc4ccccc34)cc(c1)N(C)S(=O)(=O)C)c5ccccc5 InChI=1S/C38H42N4O7S/c1-25(27-14-8-5-9-15-27)39-36(45)29-20-30(23-31(21-29)42(2)50(3,48)49)40-34(44)18-19-38(47,24-26-12-6-4-7-13-26)37(46)41-35-32-17-11-10-16-28(32)22-33(35)43/h4-17,20-21,23,25,33,35,43,47H,18-19,22,24H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t25-,33-,35+,38+/m1/s1 FDXVDUYPLMZFSW-WCRCCQJKSA-N CHEMBL541485 662849 C[C@H](NC(=O)c1cc(NC(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@H]3[C@H](O)Cc4ccccc34)cc(c1)N(C)S(=O)(=O)C)c5ccccc5 InChI=1S/C38H42N4O7S/c1-25(27-14-8-5-9-15-27)39-36(45)29-20-30(23-31(21-29)42(2)50(3,48)49)40-34(44)18-19-38(47,24-26-12-6-4-7-13-26)37(46)41-35-32-17-11-10-16-28(32)22-33(35)43/h4-17,20-21,23,25,33,35,43,47H,18-19,22,24H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t25-,33-,35+,38-/m1/s1 FDXVDUYPLMZFSW-SUMVERIOSA-N CHEMBL606603 709770 C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc3c(C)cc(O)cc3C)c4nc5ccccc5[nH]4 InChI=1S/C30H33N5O3/c1-17-12-22(36)13-18(2)23(17)15-24(31)30(38)35-16-21-9-5-4-8-20(21)14-27(35)29(37)32-19(3)28-33-25-10-6-7-11-26(25)34-28/h4-13,19,24,27,36H,14-16,31H2,1-3H3,(H,32,37)(H,33,34)/t19-,24+,27+/m1/s1 BSHPERRUISLIDL-WMEMMNBJSA-N CHEMBL607479 709765 C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc3c(C)cc(O)cc3C)c4nc5ccccc5[nH]4 InChI=1S/C30H33N5O3/c1-17-12-22(36)13-18(2)23(17)15-24(31)30(38)35-16-21-9-5-4-8-20(21)14-27(35)29(37)32-19(3)28-33-25-10-6-7-11-26(25)34-28/h4-13,19,24,27,36H,14-16,31H2,1-3H3,(H,32,37)(H,33,34)/t19-,24-,27-/m0/s1 BSHPERRUISLIDL-SZJUTTIESA-N CHEMBL606601 709768 C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc3c(C)cc(O)cc3C)C(=O)N InChI=1S/C24H30N4O4/c1-13-8-18(29)9-14(2)19(13)11-20(25)24(32)28-12-17-7-5-4-6-16(17)10-21(28)23(31)27-15(3)22(26)30/h4-9,15,20-21,29H,10-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t15-,20+,21+/m1/s1 XLVQVCOZHAPLOB-NQERJWCQSA-N CHEMBL607402 709763 C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc3c(C)cc(O)cc3C)C(=O)N InChI=1S/C24H30N4O4/c1-13-8-18(29)9-14(2)19(13)11-20(25)24(32)28-12-17-7-5-4-6-16(17)10-21(28)23(31)27-15(3)22(26)30/h4-9,15,20-21,29H,10-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t15-,20-,21-/m0/s1 XLVQVCOZHAPLOB-JHVJFLLYSA-N CHEMBL222944 471808 C[C@@H](N)C(=O)Nc1c(C)cccc1C InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/t9-/m1/s1 BUJAGSGYPOAWEI-SECBINFHSA-N CHEMBL387108 471807 C[C@@H](N)C(=O)Nc1c(C)cccc1C InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/t9-/m0/s1 BUJAGSGYPOAWEI-VIFPVBQESA-N CHEMBL452637 558077 C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)SCCNC(=O)C InChI=1S/C14H25N3O5S/c1-9(17-13(21)22-14(3,4)5)12(20)16-8-11(19)23-7-6-15-10(2)18/h9H,6-8H2,1-5H3,(H,15,18)(H,16,20)(H,17,21)/t9-/m0/s1 AUBYJXSLVPNALW-VIFPVBQESA-N CHEMBL461176 558076 C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)SCCNC(=O)C InChI=1S/C14H25N3O5S/c1-9(17-13(21)22-14(3,4)5)12(20)16-8-11(19)23-7-6-15-10(2)18/h9H,6-8H2,1-5H3,(H,15,18)(H,16,20)(H,17,21)/t9-/m1/s1 AUBYJXSLVPNALW-SECBINFHSA-N CHEMBL449268 558073 C[C@@H](NC(=O)OC(C)(C)C)C(=O)SCCNC(=O)C InChI=1S/C12H22N2O4S/c1-8(14-11(17)18-12(3,4)5)10(16)19-7-6-13-9(2)15/h8H,6-7H2,1-5H3,(H,13,15)(H,14,17)/t8-/m0/s1 XDZIAOLWXXHWBC-QMMMGPOBSA-N CHEMBL490963 558005 C[C@@H](NC(=O)OC(C)(C)C)C(=O)SCCNC(=O)C InChI=1S/C12H22N2O4S/c1-8(14-11(17)18-12(3,4)5)10(16)19-7-6-13-9(2)15/h8H,6-7H2,1-5H3,(H,13,15)(H,14,17)/t8-/m1/s1 XDZIAOLWXXHWBC-MRVPVSSYSA-N CHEMBL541012 667603 C[C@H](NP(=O)(OC[C@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3)C(=O)OCc4ccccc4 InChI=1S/C25H28N7O9P/c1-16(23(35)38-14-17-8-4-2-5-9-17)29-42(37,41-18-10-6-3-7-11-18)39-15-25(30-31-27)21(34)20(33)22(40-25)32-13-12-19(26)28-24(32)36/h2-13,16,20-22,33-34H,14-15H2,1H3,(H,29,37)(H2,26,28,36)/t16-,20-,21+,22-,25-,42?/m1/s1 ZRFDETZQOKPGPY-AFGVBTFXSA-N CHEMBL558901 662308 C[C@H](NP(=O)(OC[C@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3)C(=O)OCc4ccccc4 InChI=1S/C25H28N7O9P/c1-16(23(35)38-14-17-8-4-2-5-9-17)29-42(37,41-18-10-6-3-7-11-18)39-15-25(30-31-27)21(34)20(33)22(40-25)32-13-12-19(26)28-24(32)36/h2-13,16,20-22,33-34H,14-15H2,1H3,(H,29,37)(H2,26,28,36)/t16-,20+,21-,22+,25+,42?/m0/s1 ZRFDETZQOKPGPY-UCRSNZGNSA-N CHEMBL561067 655301 C[C@H](NP(=O)(OC[C@@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3)C(=O)OC(C)(C)C InChI=1S/C22H30N7O9P/c1-13(19(32)37-21(2,3)4)26-39(34,38-14-8-6-5-7-9-14)35-12-22(27-28-24)17(31)16(30)18(36-22)29-11-10-15(23)25-20(29)33/h5-11,13,16-18,30-31H,12H2,1-4H3,(H,26,34)(H2,23,25,33)/t13-,16+,17-,18+,22+,39?/m0/s1 BFZCGMDFAZRYHK-YLUMJRNZSA-N CHEMBL564710 662366 C[C@H](NP(=O)(OC[C@@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3)C(=O)OC(C)(C)C InChI=1S/C22H30N7O9P/c1-13(19(32)37-21(2,3)4)26-39(34,38-14-8-6-5-7-9-14)35-12-22(27-28-24)17(31)16(30)18(36-22)29-11-10-15(23)25-20(29)33/h5-11,13,16-18,30-31H,12H2,1-4H3,(H,26,34)(H2,23,25,33)/t13-,16-,17+,18-,22-,39?/m1/s1 BFZCGMDFAZRYHK-AUPFSMFSSA-N CHEMBL475925 590567 C[C@H](NP(=O)(OCCOCn1cnc2C(=O)NC(=Nc12)N)Oc3ccccc3)C(=O)OCc4ccccc4 InChI=1S/C24H27N6O7P/c1-17(23(32)35-14-18-8-4-2-5-9-18)29-38(33,37-19-10-6-3-7-11-19)36-13-12-34-16-30-15-26-20-21(30)27-24(25)28-22(20)31/h2-11,15,17H,12-14,16H2,1H3,(H,29,33)(H3,25,27,28,31)/t17-,38?/m0/s1 SNMXKBUUCRKSOO-FLDWNXGXSA-N CHEMBL558458 666189 C[C@H](NP(=O)(OCCOCn1cnc2C(=O)NC(=Nc12)N)Oc3ccccc3)C(=O)OCc4ccccc4 InChI=1S/C24H27N6O7P/c1-17(23(32)35-14-18-8-4-2-5-9-18)29-38(33,37-19-10-6-3-7-11-19)36-13-12-34-16-30-15-26-20-21(30)27-24(25)28-22(20)31/h2-11,15,17H,12-14,16H2,1H3,(H,29,33)(H3,25,27,28,31)/t17-,38?/m1/s1 SNMXKBUUCRKSOO-RMMAMLODSA-N CHEMBL598523 702351 C[C@H](Oc1ccc2ncccc2c1)c3c(Cl)ccc(F)c3Cl InChI=1S/C17H12Cl2FNO/c1-10(16-13(18)5-6-14(20)17(16)19)22-12-4-7-15-11(9-12)3-2-8-21-15/h2-10H,1H3/t10-/m0/s1 DORFEDMRVQLEQT-JTQLQIEISA-N CHEMBL600795 702272 C[C@H](Oc1ccc2ncccc2c1)c3c(Cl)ccc(F)c3Cl InChI=1S/C17H12Cl2FNO/c1-10(16-13(18)5-6-14(20)17(16)19)22-12-4-7-15-11(9-12)3-2-8-21-15/h2-10H,1H3/t10-/m1/s1 DORFEDMRVQLEQT-SNVBAGLBSA-N CHEMBL1169880 749507 C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m1/s1 YUUGYIUSCYNSQR-GFCCVEGCSA-N CHEMBL1171829 749450 C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1 YUUGYIUSCYNSQR-LBPRGKRZSA-N CHEMBL554067 661523 C[C@@H](Oc1ccnc2ccccc12)c3cn(nn3)c4ccc(Cl)c(Cl)c4 InChI=1S/C19H14Cl2N4O/c1-12(26-19-8-9-22-17-5-3-2-4-14(17)19)18-11-25(24-23-18)13-6-7-15(20)16(21)10-13/h2-12H,1H3/t12-/m1/s1 HXJDAZQCLMWSPZ-GFCCVEGCSA-N CHEMBL563348 657936 C[C@@H](Oc1ccnc2ccccc12)c3cn(nn3)c4ccc(Cl)c(Cl)c4 InChI=1S/C19H14Cl2N4O/c1-12(26-19-8-9-22-17-5-3-2-4-14(17)19)18-11-25(24-23-18)13-6-7-15(20)16(21)10-13/h2-12H,1H3/t12-/m0/s1 HXJDAZQCLMWSPZ-LBPRGKRZSA-N CHEMBL549548 665000 C[C@@H](Oc1ccnc2ccccc12)c3cn(nn3)c4ccc(C#N)c(Cl)c4 InChI=1S/C20H14ClN5O/c1-13(27-20-8-9-23-18-5-3-2-4-16(18)20)19-12-26(25-24-19)15-7-6-14(11-22)17(21)10-15/h2-10,12-13H,1H3/t13-/m0/s1 NNDZRDCPXPHYAW-ZDUSSCGKSA-N CHEMBL560237 654473 C[C@@H](Oc1ccnc2ccccc12)c3cn(nn3)c4ccc(C#N)c(Cl)c4 InChI=1S/C20H14ClN5O/c1-13(27-20-8-9-23-18-5-3-2-4-16(18)20)19-12-26(25-24-19)15-7-6-14(11-22)17(21)10-15/h2-10,12-13H,1H3/t13-/m1/s1 NNDZRDCPXPHYAW-CYBMUJFWSA-N CHEMBL550741 664661 C[C@H](Oc1cc(sc1C(=O)N)c2cnc3ccccn23)c4ccccc4Cl InChI=1S/C20H16ClN3O2S/c1-12(13-6-2-3-7-14(13)21)26-16-10-17(27-19(16)20(22)25)15-11-23-18-8-4-5-9-24(15)18/h2-12H,1H3,(H2,22,25)/t12-/m0/s1 TXLCIUHAUUABEX-LBPRGKRZSA-N CHEMBL560014 659325 C[C@H](Oc1cc(sc1C(=O)N)c2cnc3ccccn23)c4ccccc4Cl InChI=1S/C20H16ClN3O2S/c1-12(13-6-2-3-7-14(13)21)26-16-10-17(27-19(16)20(22)25)15-11-23-18-8-4-5-9-24(15)18/h2-12H,1H3,(H2,22,25)/t12-/m1/s1 TXLCIUHAUUABEX-GFCCVEGCSA-N CHEMBL494123 577906 C[C@H](Oc1cc(sc1C(=O)N)n2cnc3ccc(O[C@@H]4CCCN(C)CC4)cc23)c5ccccc5Cl InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m0/s1 HLHNFPFYQRRGPP-ROUUACIJSA-N CHEMBL523699 577907 C[C@H](Oc1cc(sc1C(=O)N)n2cnc3ccc(O[C@@H]4CCCN(C)CC4)cc23)c5ccccc5Cl InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18+/m0/s1 HLHNFPFYQRRGPP-ZWKOTPCHSA-N CHEMBL1630758 1152943 C[C@@H](O)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(C)[C@H](O)C3)\CCC[C@]12C InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19+,22-,23+,24-,25-,26-/m1/s1 JWMNZSVRCJPIDT-VQBNRDDPSA-N CHEMBL1630762 1152947 C[C@@H](O)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(C)[C@H](O)C3)\CCC[C@]12C InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19-,22-,23+,24-,25-,26-/m1/s1 JWMNZSVRCJPIDT-FCIYRXCYSA-N CHEMBL1630759 1152944 C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(=C\C=C3C[C@@H](O)C(C)[C@H](O)C3)\CCC[C@]12C InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19-,22+,23-,24+,25+,26+/m0/s1 JWMNZSVRCJPIDT-WQPOGKBISA-N CHEMBL1630763 1152948 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InChI=1S/C26H22F7NO4/c1-15(35)13-34-21-10-4-9-20(16-5-2-8-19(11-16)38-26(31,32)33)23(21)36-14-22(34)17-6-3-7-18(12-17)37-25(29,30)24(27)28/h2-12,15,22,24,35H,13-14H2,1H3/t15-,22-/m1/s1 KRNJEUKTVDSZSR-IVZQSRNASA-N CHEMBL1372198 896082 C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 InChI=1S/C37H40N6O2/c1-27(40-45-28(2)36-25-43(41-39-36)33(26-44)22-29-12-6-3-7-13-29)18-20-42-21-19-35-32(24-42)23-34(30-14-8-4-9-15-30)37(38-35)31-16-10-5-11-17-31/h3-17,23,25,28,33,44H,18-22,24,26H2,1-2H3/b40-27+/t28-,33-/m0/s1 MSDMSQHOLOYMKR-QMRLHJCVSA-N CHEMBL1372807 896691 C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6 InChI=1S/C37H40N6O2/c1-27(40-45-28(2)36-25-43(41-39-36)33(26-44)22-29-12-6-3-7-13-29)18-20-42-21-19-35-32(24-42)23-34(30-14-8-4-9-15-30)37(38-35)31-16-10-5-11-17-31/h3-17,23,25,28,33,44H,18-22,24,26H2,1-2H3/t28-,33-/m0/s1 MSDMSQHOLOYMKR-UVMMSNCQSA-N CHEMBL1476084 999968 C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5onc(c5)c6c(C)cc(C)cc6C InChI=1S/C38H40N4O2/c1-25-20-26(2)37(27(3)21-25)35-23-36(44-41-35)29(5)43-40-28(4)16-18-42-19-17-34-32(24-42)22-33(30-12-8-6-9-13-30)38(39-34)31-14-10-7-11-15-31/h6-15,20-23,29H,16-19,24H2,1-5H3/b40-28+/t29-/m0/s1 OFIQBORHGCOGLD-RQHZICMXSA-N CHEMBL1606121 1130005 C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5onc(c5)c6c(C)cc(C)cc6C InChI=1S/C38H40N4O2/c1-25-20-26(2)37(27(3)21-25)35-23-36(44-41-35)29(5)43-40-28(4)16-18-42-19-17-34-32(24-42)22-33(30-12-8-6-9-13-30)38(39-34)31-14-10-7-11-15-31/h6-15,20-23,29H,16-19,24H2,1-5H3/t29-/m0/s1 OFIQBORHGCOGLD-LJAQVGFWSA-N CHEMBL1379907 903791 C[C@@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 InChI=1S/C28H38N6O2/c1-20-16-28-26(29-22(20)3)12-8-9-14-33(28)15-13-21(2)31-36-23(4)27-18-34(32-30-27)25(19-35)17-24-10-6-5-7-11-24/h5-7,10-11,16,18,23,25,35H,8-9,12-15,17,19H2,1-4H3/t23-,25+/m1/s1 OQRFYDOAQDEDPP-NOZRDPDXSA-N CHEMBL1865649 1306220 C[C@@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 InChI=1S/C28H38N6O2/c1-20-16-28-26(29-22(20)3)12-8-9-14-33(28)15-13-21(2)31-36-23(4)27-18-34(32-30-27)25(19-35)17-24-10-6-5-7-11-24/h5-7,10-11,16,18,23,25,35H,8-9,12-15,17,19H2,1-4H3/b31-21+/t23-,25+/m1/s1 OQRFYDOAQDEDPP-OKTMYDMMSA-N CHEMBL1411347 935231 C[C@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 InChI=1S/C28H38N6O2/c1-20-16-28-26(29-22(20)3)12-8-9-14-33(28)15-13-21(2)31-36-23(4)27-18-34(32-30-27)25(19-35)17-24-10-6-5-7-11-24/h5-7,10-11,16,18,23,25,35H,8-9,12-15,17,19H2,1-4H3/t23-,25-/m0/s1 OQRFYDOAQDEDPP-ZCYQVOJMSA-N CHEMBL1535403 1059287 C[C@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4 InChI=1S/C28H38N6O2/c1-20-16-28-26(29-22(20)3)12-8-9-14-33(28)15-13-21(2)31-36-23(4)27-18-34(32-30-27)25(19-35)17-24-10-6-5-7-11-24/h5-7,10-11,16,18,23,25,35H,8-9,12-15,17,19H2,1-4H3/b31-21+/t23-,25-/m0/s1 OQRFYDOAQDEDPP-RROQMOBYSA-N CHEMBL1178609 752559 CC[N+]1(C\C\2=C\CCCCCC2)CCC(CC1)NC(=O)C3c4cc(Cl)ccc4Oc5ccc(Cl)cc35 InChI=1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+/t24-,34? VQHKDCUXFKNNMT-AYZYRPFDSA-O CHEMBL331897 298035 CC[N+]1(C\C\2=C\CCCCCC2)CCC(CC1)NC(=O)C3c4cc(Cl)ccc4Oc5ccc(Cl)cc35 InChI=1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+ VQHKDCUXFKNNMT-ODCIPOBUSA-O CHEMBL606739 709866 CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C24H24N2O3/c1-2-26-10-9-23-19-13-7-8-17(27)21(19)29-22(23)20-15(12-24(23,28)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27-28H,2,9-12H2,1H3/t18-,22-,23+,24-/m1/s1 YYMLAPSSCTYSTC-LZQXYRQZSA-N CHEMBL611704 709310 CCN1CC[C@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35 InChI=1S/C24H24N2O3/c1-2-26-10-9-23-19-13-7-8-17(27)21(19)29-22(23)20-15(12-24(23,28)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27-28H,2,9-12H2,1H3/t18-,22+,23+,24-/m1/s1 YYMLAPSSCTYSTC-IBURTVSXSA-N CHEMBL1561365 1085249 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O\C(=N/Cc5ccccc5)\[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O InChI=1S/C31H31N3O5/c1-3-21-22-15-16-23-24(28(37)33(4-2)26(23)35)25(22)31(17-19-11-7-5-8-12-19)29(39-30(38)34(31)27(21)36)32-18-20-13-9-6-10-14-20/h5-14,23-25H,3-4,15-18H2,1-2H3/t23-,24-,25+,31+/m1/s1 SVPFDEIGMGQXPS-CYOUBLJMSA-N CHEMBL1607751 1131635 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O\C(=N/Cc5ccccc5)\[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O InChI=1S/C31H31N3O5/c1-3-21-22-15-16-23-24(28(37)33(4-2)26(23)35)25(22)31(17-19-11-7-5-8-12-19)29(39-30(38)34(31)27(21)36)32-18-20-13-9-6-10-14-20/h5-14,23-25H,3-4,15-18H2,1-2H3/b32-29-/t23-,24-,25+,31+/m1/s1 SVPFDEIGMGQXPS-UJCIORRUSA-N CHEMBL1535573 1059457 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O\C(=N/CCOC)\[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O InChI=1S/C27H31N3O6/c1-4-17-18-11-12-19-20(24(33)29(5-2)22(19)31)21(18)27(15-16-9-7-6-8-10-16)25(28-13-14-35-3)36-26(34)30(27)23(17)32/h6-10,19-21H,4-5,11-15H2,1-3H3/b28-25-/t19-,20-,21+,27+/m1/s1 KHUVOONXERYEFI-KULLRTCOSA-N CHEMBL1882296 1322867 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O\C(=N/CCOC)\[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O InChI=1S/C27H31N3O6/c1-4-17-18-11-12-19-20(24(33)29(5-2)22(19)31)21(18)27(15-16-9-7-6-8-10-16)25(28-13-14-35-3)36-26(34)30(27)23(17)32/h6-10,19-21H,4-5,11-15H2,1-3H3/t19-,20-,21+,27+/m1/s1 KHUVOONXERYEFI-MEFYPOPPSA-N CHEMBL1316945 840829 CCN1C(=O)[C@@H]2C[C@H]3[C@@H]4[C@H]([C@@H](C)C5=C3[C@@H]([C@@H]2C1=O)[C@]6(C)N(C(=O)O/C/6=N\CC7CC7)C5=O)C(=O)N(CC)C4=O InChI=1S/C28H32N4O7/c1-5-30-21(33)14-9-13-17-15(11(3)16-18(13)23(35)31(6-2)22(16)34)25(37)32-27(38)39-26(29-10-12-7-8-12)28(32,4)20(17)19(14)24(30)36/h11-14,16,18-20H,5-10H2,1-4H3/b29-26-/t11-,13+,14+,16-,18+,19+,20-,28-/m0/s1 BZWBEGOSCKUGFQ-BFQLWNAOSA-N CHEMBL1342533 866417 CCN1C(=O)[C@@H]2C[C@H]3[C@@H]4[C@H]([C@@H](C)C5=C3[C@@H]([C@@H]2C1=O)[C@]6(C)N(C(=O)O/C/6=N\CC7CC7)C5=O)C(=O)N(CC)C4=O InChI=1S/C28H32N4O7/c1-5-30-21(33)14-9-13-17-15(11(3)16-18(13)23(35)31(6-2)22(16)34)25(37)32-27(38)39-26(29-10-12-7-8-12)28(32,4)20(17)19(14)24(30)36/h11-14,16,18-20H,5-10H2,1-4H3/t11-,13+,14+,16-,18+,19+,20-,28-/m0/s1 BZWBEGOSCKUGFQ-OYPCKWFQSA-N CHEMBL1424215 948099 CCn1nc(C)c(\C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc4ccccc4)c1C InChI=1S/C26H29N5O/c1-6-31-20(5)24(18(3)29-31)15-27-28-26(32)22-12-13-25-23(14-22)17(2)19(4)30(25)16-21-10-8-7-9-11-21/h7-15H,6,16H2,1-5H3,(H,28,32) XEFWFPZSPGGVAZ-UHFFFAOYSA-N CHEMBL1703256 1183987 CCn1nc(C)c(\C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc4ccccc4)c1C InChI=1S/C26H29N5O/c1-6-31-20(5)24(18(3)29-31)15-27-28-26(32)22-12-13-25-23(14-22)17(2)19(4)30(25)16-21-10-8-7-9-11-21/h7-15H,6,16H2,1-5H3,(H,28,32)/b27-15+ XEFWFPZSPGGVAZ-JFLMPSFJSA-N CHEMBL1599474 1123358 CCn1ncc(\C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc4ccccc4)c1C InChI=1S/C25H27N5O/c1-5-30-19(4)22(15-27-30)14-26-28-25(31)21-11-12-24-23(13-21)17(2)18(3)29(24)16-20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3,(H,28,31) AWGRCCCILXISOE-UHFFFAOYSA-N CHEMBL1724211 1204942 CCn1ncc(\C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc4ccccc4)c1C InChI=1S/C25H27N5O/c1-5-30-19(4)22(15-27-30)14-26-28-25(31)21-11-12-24-23(13-21)17(2)18(3)29(24)16-20-9-7-6-8-10-20/h6-15H,5,16H2,1-4H3,(H,28,31)/b26-14+ AWGRCCCILXISOE-VULFUBBASA-N CHEMBL1698802 1179533 CC(\N=C\1/C=C(O)c2cccnc2C1=O)C(O)c3ccccc3 InChI=1S/C18H16N2O3/c1-11(17(22)12-6-3-2-4-7-12)20-14-10-15(21)13-8-5-9-19-16(13)18(14)23/h2-11,17,21-22H,1H3 LIMIJZWHZNGVBU-UHFFFAOYSA-N CHEMBL339439 315447 CC(\N=C\1/C=C(O)c2cccnc2C1=O)C(O)c3ccccc3 InChI=1S/C18H16N2O3/c1-11(17(22)12-6-3-2-4-7-12)20-14-10-15(21)13-8-5-9-19-16(13)18(14)23/h2-11,17,21-22H,1H3/b20-14+ LIMIJZWHZNGVBU-XSFVSMFZSA-N CHEMBL1460760 984644 CC\N=C/1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC InChI=1S/C15H19N3O2S/c1-3-16-15-18(4-2)14(20)12(21-15)10-13(19)17-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,17,19) XDGYPDBQJRLQFF-UHFFFAOYSA-N CHEMBL1876328 1316899 CC\N=C/1\SC(CC(=O)Nc2ccccc2)C(=O)N1CC 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HZKMQOSQJCPWQD-YBFXNURJSA-N CHEMBL1303601 827485 CCN(CC)c1ccc(\C=N\NC(=O)c2occc2)c(O)c1 InChI=1S/C16H19N3O3/c1-3-19(4-2)13-8-7-12(14(20)10-13)11-17-18-16(21)15-6-5-9-22-15/h5-11,20H,3-4H2,1-2H3,(H,18,21) ZOHSDJUPFBCELP-UHFFFAOYSA-N CHEMBL199868 434325 CCN(CC)c1ccc(\C=N\NC(=O)c2occc2)c(O)c1 InChI=1S/C16H19N3O3/c1-3-19(4-2)13-8-7-12(14(20)10-13)11-17-18-16(21)15-6-5-9-22-15/h5-11,20H,3-4H2,1-2H3,(H,18,21)/b17-11+ ZOHSDJUPFBCELP-GZTJUZNOSA-N CHEMBL1461657 985541 CCN(CC)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3ccncc3 InChI=1S/C16H20N10O2/c1-3-25(4-2)10-12-13(20-24-26(12)15-14(17)22-28-23-15)16(27)21-19-9-11-5-7-18-8-6-11/h5-9H,3-4,10H2,1-2H3,(H2,17,22)(H,21,27) OCWDXQCACNMUFD-UHFFFAOYSA-N CHEMBL321421 285667 CCN(CC)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3ccncc3 InChI=1S/C16H20N10O2/c1-3-25(4-2)10-12-13(20-24-26(12)15-14(17)22-28-23-15)16(27)21-19-9-11-5-7-18-8-6-11/h5-9H,3-4,10H2,1-2H3,(H2,17,22)(H,21,27)/b19-9+ OCWDXQCACNMUFD-DJKKODMXSA-N CHEMBL540178 658693 CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)[C@@H](C)c3ccccc3OC InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32-/m1/s1 XVOJAMVHTPQUCR-ROJLCIKYSA-N CHEMBL555300 655255 CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)[C@@H](C)c3ccccc3OC InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32+ XVOJAMVHTPQUCR-MEKGRNQZSA-N CHEMBL556581 664006 CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)[C@@H](C)c3ccccc3OC InChI=1S/C40H60N4O4/c1-7-43(31(3)33-21-13-15-23-39(33)47-5)27-19-11-9-17-25-41-35-29-38(46)36(30-37(35)45)42-26-18-10-12-20-28-44(8-2)32(4)34-22-14-16-24-40(34)48-6/h13-16,21-24,29-32,41-42H,7-12,17-20,25-28H2,1-6H3/t31-,32-/m0/s1 XVOJAMVHTPQUCR-ACHIHNKUSA-N CHEMBL550471 662725 CCN(CC)C(=O)c1ccc(cc1)[C@H]2CC3(CCNCC3)Oc4ccccc24 InChI=1S/C24H30N2O2/c1-3-26(4-2)23(27)19-11-9-18(10-12-19)21-17-24(13-15-25-16-14-24)28-22-8-6-5-7-20(21)22/h5-12,21,25H,3-4,13-17H2,1-2H3/t21-/m0/s1 YHEWTLLIVPRLRS-NRFANRHFSA-N CHEMBL556648 666225 CCN(CC)C(=O)c1ccc(cc1)[C@H]2CC3(CCNCC3)Oc4ccccc24 InChI=1S/C24H30N2O2/c1-3-26(4-2)23(27)19-11-9-18(10-12-19)21-17-24(13-15-25-16-14-24)28-22-8-6-5-7-20(21)22/h5-12,21,25H,3-4,13-17H2,1-2H3/t21-/m1/s1 YHEWTLLIVPRLRS-OAQYLSRUSA-N CHEMBL607014 709818 CCN(CC)C(=O)c1ccc(cc1)N([C@H]2C[C@H](C)N(CC=C)C[C@@H]2C)c3ccccc3 InChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m0/s1 TXZPROJVVZKUCS-VVZHRXSXSA-N CHEMBL607015 709819 CCN(CC)C(=O)c1ccc(cc1)N([C@H]2C[C@H](C)N(CC=C)C[C@@H]2C)c3ccccc3 InChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22-,26+/m0/s1 TXZPROJVVZKUCS-AOJNWGRGSA-N CHEMBL607064 709820 CCN(CC)C(=O)c1ccc(cc1)N([C@H]2C[C@H](C)N(CC=C)C[C@@H]2C)c3ccccc3 InChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26-/m0/s1 TXZPROJVVZKUCS-VRUMLPLGSA-N CHEMBL607065 709821 CCN(CC)C(=O)c1ccc(cc1)N([C@H]2CCN(C)C[C@@H]2C)c3cccc(OC)c3 InChI=1S/C25H35N3O2/c1-6-27(7-2)25(29)20-11-13-21(14-12-20)28(22-9-8-10-23(17-22)30-5)24-15-16-26(4)18-19(24)3/h8-14,17,19,24H,6-7,15-16,18H2,1-5H3/t19-,24+/m0/s1 BNEAXOWTFLKGSP-YADARESESA-N CHEMBL607066 709822 CCN(CC)C(=O)c1ccc(cc1)N([C@H]2CCN(C)C[C@@H]2C)c3cccc(OC)c3 InChI=1S/C25H35N3O2/c1-6-27(7-2)25(29)20-11-13-21(14-12-20)28(22-9-8-10-23(17-22)30-5)24-15-16-26(4)18-19(24)3/h8-14,17,19,24H,6-7,15-16,18H2,1-5H3/t19-,24-/m1/s1 BNEAXOWTFLKGSP-NTKDMRAZSA-N CHEMBL1894341 1334912 CCN(CC)C(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H21N7O7/c1-3-17(4-2)15(23)18-7-9-19(10-8-18)22(28)16-29-14-6-5-12(20(24)25)11-13(14)21(26)27/h5-6,11H,3-4,7-10H2,1-2H3/b22-16- SWUNUSTXRUQBKZ-JWGURIENSA-N CHEMBL213455 453144 CCN(CC)C(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H21N7O7/c1-3-17(4-2)15(23)18-7-9-19(10-8-18)22(28)16-29-14-6-5-12(20(24)25)11-13(14)21(26)27/h5-6,11H,3-4,7-10H2,1-2H3/b22-16+ SWUNUSTXRUQBKZ-CJLVFECKSA-N CHEMBL1489822 1013706 CCN(CC)C(=O)N[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34 InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m1/s1 BKRGVLQUQGGVSM-KDOFPFPSSA-N CHEMBL157138 363558 CCN(CC)C(=O)N[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34 InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 BKRGVLQUQGGVSM-KBXCAEBGSA-N CHEMBL1386917 910801 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)NC3=O InChI=1S/C31H36N4O6/c1-4-20-21-14-15-22-23(26(37)33-25(22)36)24(21)31(16-18-10-8-7-9-11-18)28(32-17-19-12-13-19)41-30(39)35(31)27(20)40-29(38)34(5-2)6-3/h7-11,14,19,22-24H,4-6,12-13,15-17H2,1-3H3,(H,33,36,37)/t22-,23-,24+,31+/m1/s1 FHQHBIUYYGFSHY-JYWVQFHMSA-N CHEMBL1515290 1039174 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)NC3=O InChI=1S/C31H36N4O6/c1-4-20-21-14-15-22-23(26(37)33-25(22)36)24(21)31(16-18-10-8-7-9-11-18)28(32-17-19-12-13-19)41-30(39)35(31)27(20)40-29(38)34(5-2)6-3/h7-11,14,19,22-24H,4-6,12-13,15-17H2,1-3H3,(H,33,36,37)/b32-28-/t22-,23-,24+,31+/m1/s1 FHQHBIUYYGFSHY-NZYHZNAPSA-N CHEMBL1452888 976772 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(C)C3=O InChI=1S/C32H38N4O6/c1-5-21-22-15-16-23-24(27(38)34(4)26(23)37)25(22)32(17-19-11-9-8-10-12-19)29(33-18-20-13-14-20)42-31(40)36(32)28(21)41-30(39)35(6-2)7-3/h8-12,15,20,23-25H,5-7,13-14,16-18H2,1-4H3/b33-29-/t23-,24-,25+,32+/m1/s1 GLCKRYSBWBZVLS-HADQTVBISA-N CHEMBL1894643 1335214 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(C)C3=O InChI=1S/C32H38N4O6/c1-5-21-22-15-16-23-24(27(38)34(4)26(23)37)25(22)32(17-19-11-9-8-10-12-19)29(33-18-20-13-14-20)42-31(40)36(32)28(21)41-30(39)35(6-2)7-3/h8-12,15,20,23-25H,5-7,13-14,16-18H2,1-4H3/t23-,24-,25+,32+/m1/s1 GLCKRYSBWBZVLS-JORVKCOGSA-N CHEMBL1441255 965139 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(CC)C3=O InChI=1S/C33H40N4O6/c1-5-22-23-16-17-24-25(28(39)36(8-4)27(24)38)26(23)33(18-20-12-10-9-11-13-20)30(34-19-21-14-15-21)43-32(41)37(33)29(22)42-31(40)35(6-2)7-3/h9-13,16,21,24-26H,5-8,14-15,17-19H2,1-4H3/b34-30-/t24-,25-,26+,33+/m1/s1 ZLEOGEXBEWODOC-ITXGLIFPSA-N CHEMBL1723762 1204493 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(CC)C3=O InChI=1S/C33H40N4O6/c1-5-22-23-16-17-24-25(28(39)36(8-4)27(24)38)26(23)33(18-20-12-10-9-11-13-20)30(34-19-21-14-15-21)43-32(41)37(33)29(22)42-31(40)35(6-2)7-3/h9-13,16,21,24-26H,5-8,14-15,17-19H2,1-4H3/t24-,25-,26+,33+/m1/s1 ZLEOGEXBEWODOC-DWAIMSSFSA-N CHEMBL1447659 971543 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(CC(=O)OC)C3=O InChI=1S/C34H40N4O8/c1-5-22-23-15-16-24-26(29(41)37(28(24)40)19-25(39)44-4)27(23)34(17-20-11-9-8-10-12-20)31(35-18-21-13-14-21)46-33(43)38(34)30(22)45-32(42)36(6-2)7-3/h8-12,15,21,24,26-27H,5-7,13-14,16-19H2,1-4H3/b35-31-/t24-,26-,27+,34+/m1/s1 FGNHYXQBGHMWAM-TVNAWBKSSA-N CHEMBL1524988 1048872 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC6CC6)C(=O)N(CC(=O)OC)C3=O InChI=1S/C34H40N4O8/c1-5-22-23-15-16-24-26(29(41)37(28(24)40)19-25(39)44-4)27(23)34(17-20-11-9-8-10-12-20)31(35-18-21-13-14-21)46-33(43)38(34)30(22)45-32(42)36(6-2)7-3/h8-12,15,21,24,26-27H,5-7,13-14,16-19H2,1-4H3/t24-,26-,27+,34+/m1/s1 FGNHYXQBGHMWAM-JFWNJFGNSA-N CHEMBL1317353 841237 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCc6c[nH]c7ccccc67)C(=O)N(C3=O)c8ccccc8 InChI=1S/C43H43N5O6/c1-4-30-32-21-22-33-35(38(50)47(37(33)49)29-17-11-8-12-18-29)36(32)43(25-27-15-9-7-10-16-27)40(44-24-23-28-26-45-34-20-14-13-19-31(28)34)54-42(52)48(43)39(30)53-41(51)46(5-2)6-3/h7-21,26,33,35-36,45H,4-6,22-25H2,1-3H3/b44-40-/t33-,35-,36+,43+/m1/s1 URTMDESFSGDVHF-SXKHOHEPSA-N CHEMBL1715821 1196552 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCc6c[nH]c7ccccc67)C(=O)N(C3=O)c8ccccc8 InChI=1S/C43H43N5O6/c1-4-30-32-21-22-33-35(38(50)47(37(33)49)29-17-11-8-12-18-29)36(32)43(25-27-15-9-7-10-16-27)40(44-24-23-28-26-45-34-20-14-13-19-31(28)34)54-42(52)48(43)39(30)53-41(51)46(5-2)6-3/h7-21,26,33,35-36,45H,4-6,22-25H2,1-3H3/t33-,35-,36+,43+/m1/s1 URTMDESFSGDVHF-YTWCYCFMSA-N CHEMBL1375573 899457 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCc6c[nH]c7ccccc67)C(=O)N(CC(=O)OC)C3=O InChI=1S/C40H43N5O8/c1-5-26-28-17-18-29-32(35(48)44(34(29)47)23-31(46)51-4)33(28)40(21-24-13-9-8-10-14-24)37(41-20-19-25-22-42-30-16-12-11-15-27(25)30)53-39(50)45(40)36(26)52-38(49)43(6-2)7-3/h8-17,22,29,32-33,42H,5-7,18-21,23H2,1-4H3/b41-37-/t29-,32-,33+,40+/m1/s1 GOYZXDDBIQWBPX-ODFCZCQHSA-N CHEMBL1710106 1190837 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCc6c[nH]c7ccccc67)C(=O)N(CC(=O)OC)C3=O InChI=1S/C40H43N5O8/c1-5-26-28-17-18-29-32(35(48)44(34(29)47)23-31(46)51-4)33(28)40(21-24-13-9-8-10-14-24)37(41-20-19-25-22-42-30-16-12-11-15-27(25)30)53-39(50)45(40)36(26)52-38(49)43(6-2)7-3/h8-17,22,29,32-33,42H,5-7,18-21,23H2,1-4H3/t29-,32-,33+,40+/m1/s1 GOYZXDDBIQWBPX-OGDDXFJHSA-N CHEMBL1526849 1050733 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCOC)C(=O)N(CC)C3=O InChI=1S/C32H40N4O7/c1-6-21-22-15-16-23-24(27(38)35(9-4)26(23)37)25(22)32(19-20-13-11-10-12-14-20)29(33-17-18-41-5)43-31(40)36(32)28(21)42-30(39)34(7-2)8-3/h10-15,23-25H,6-9,16-19H2,1-5H3/b33-29-/t23-,24-,25+,32+/m1/s1 ABGCMAZRUAPEGV-HADQTVBISA-N CHEMBL1710641 1191372 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCOC)C(=O)N(CC)C3=O InChI=1S/C32H40N4O7/c1-6-21-22-15-16-23-24(27(38)35(9-4)26(23)37)25(22)32(19-20-13-11-10-12-14-20)29(33-17-18-41-5)43-31(40)36(32)28(21)42-30(39)34(7-2)8-3/h10-15,23-25H,6-9,16-19H2,1-5H3/t23-,24-,25+,32+/m1/s1 ABGCMAZRUAPEGV-JORVKCOGSA-N CHEMBL1367992 891876 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCOC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C33H40N4O9/c1-6-21-22-14-15-23-25(28(40)36(27(23)39)19-24(38)44-5)26(22)33(18-20-12-10-9-11-13-20)30(34-16-17-43-4)46-32(42)37(33)29(21)45-31(41)35(7-2)8-3/h9-14,23,25-26H,6-8,15-19H2,1-5H3/t23-,25-,26+,33+/m1/s1 SATYGHWYCAEGDI-WCIJAYLDSA-N CHEMBL1593602 1117486 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CCOC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C33H40N4O9/c1-6-21-22-14-15-23-25(28(40)36(27(23)39)19-24(38)44-5)26(22)33(18-20-12-10-9-11-13-20)30(34-16-17-43-4)46-32(42)37(33)29(21)45-31(41)35(7-2)8-3/h9-14,23,25-26H,6-8,15-19H2,1-5H3/b34-30-/t23-,25-,26+,33+/m1/s1 SATYGHWYCAEGDI-CXYTUPGOSA-N CHEMBL1432617 956501 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)NC3=O InChI=1S/C30H34N4O8/c1-5-18-19-13-14-20-22(25(37)32-24(20)36)23(19)30(15-17-11-9-8-10-12-17)27(31-16-21(35)40-4)42-29(39)34(30)26(18)41-28(38)33(6-2)7-3/h8-13,20,22-23H,5-7,14-16H2,1-4H3,(H,32,36,37)/t20-,22-,23+,30+/m1/s1 GHEDSQMJHDVCAW-RUXPDMHISA-N CHEMBL1516346 1040230 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)NC3=O InChI=1S/C30H34N4O8/c1-5-18-19-13-14-20-22(25(37)32-24(20)36)23(19)30(15-17-11-9-8-10-12-17)27(31-16-21(35)40-4)42-29(39)34(30)26(18)41-28(38)33(6-2)7-3/h8-13,20,22-23H,5-7,14-16H2,1-4H3,(H,32,36,37)/b31-27-/t20-,22-,23+,30+/m1/s1 GHEDSQMJHDVCAW-IYLUDBCMSA-N CHEMBL1435873 959757 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C33H38N4O10/c1-6-20-21-14-15-22-25(28(41)36(27(22)40)18-24(39)45-5)26(21)33(16-19-12-10-9-11-13-19)30(34-17-23(38)44-4)47-32(43)37(33)29(20)46-31(42)35(7-2)8-3/h9-14,22,25-26H,6-8,15-18H2,1-5H3/b34-30-/t22-,25-,26+,33+/m1/s1 QJTFRTFYLPXMOZ-HJRFMTFNSA-N CHEMBL1897972 1338543 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C33H38N4O10/c1-6-20-21-14-15-22-25(28(41)36(27(22)40)18-24(39)45-5)26(21)33(16-19-12-10-9-11-13-19)30(34-17-23(38)44-4)47-32(43)37(33)29(20)46-31(42)35(7-2)8-3/h9-14,22,25-26H,6-8,15-18H2,1-5H3/t22-,25-,26+,33+/m1/s1 QJTFRTFYLPXMOZ-UWXCNXDOSA-N CHEMBL1513944 1037828 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC5CC5)C(=O)NC3=O InChI=1S/C25H32N4O6/c1-5-14-15-10-11-16-17(20(31)27-19(16)30)18(15)25(4)22(26-12-13-8-9-13)35-24(33)29(25)21(14)34-23(32)28(6-2)7-3/h10,13,16-18H,5-9,11-12H2,1-4H3,(H,27,30,31)/b26-22-/t16-,17-,18+,25+/m1/s1 YIMNZRZXVYNIBL-ZNWODDFFSA-N CHEMBL1718726 1199457 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC5CC5)C(=O)NC3=O InChI=1S/C25H32N4O6/c1-5-14-15-10-11-16-17(20(31)27-19(16)30)18(15)25(4)22(26-12-13-8-9-13)35-24(33)29(25)21(14)34-23(32)28(6-2)7-3/h10,13,16-18H,5-9,11-12H2,1-4H3,(H,27,30,31)/t16-,17-,18+,25+/m1/s1 YIMNZRZXVYNIBL-VVQBZWSZSA-N CHEMBL1590545 1114429 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InChI=1S/C34H39N5O8/c1-6-20-22-13-14-23-26(29(42)38(28(23)41)18-25(40)45-5)27(22)34(4)31(35-16-15-19-17-36-24-12-10-9-11-21(19)24)47-33(44)39(34)30(20)46-32(43)37(7-2)8-3/h9-13,17,23,26-27,36H,6-8,14-16,18H2,1-5H3/t23-,26-,27+,34+/m1/s1 MFMVRCSUULMKBN-ZSOXDBNRSA-N CHEMBL1593523 1117407 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CCc5c[nH]c6ccccc56)C(=O)N(CC(=O)OC)C3=O InChI=1S/C34H39N5O8/c1-6-20-22-13-14-23-26(29(42)38(28(23)41)18-25(40)45-5)27(22)34(4)31(35-16-15-19-17-36-24-12-10-9-11-21(19)24)47-33(44)39(34)30(20)46-32(43)37(7-2)8-3/h9-13,17,23,26-27,36H,6-8,14-16,18H2,1-5H3/b35-31-/t23-,26-,27+,34+/m1/s1 MFMVRCSUULMKBN-UNFHRBEUSA-N CHEMBL1310879 834763 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)NC3=O InChI=1S/C24H30N4O8/c1-6-12-13-9-10-14-16(19(31)26-18(14)30)17(13)24(4)21(25-11-15(29)34-5)36-23(33)28(24)20(12)35-22(32)27(7-2)8-3/h9,14,16-17H,6-8,10-11H2,1-5H3,(H,26,30,31)/t14-,16-,17+,24+/m1/s1 AMTWYNSNKXQBTR-BTPFWSKLSA-N CHEMBL1597690 1121574 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)NC3=O InChI=1S/C24H30N4O8/c1-6-12-13-9-10-14-16(19(31)26-18(14)30)17(13)24(4)21(25-11-15(29)34-5)36-23(33)28(24)20(12)35-22(32)27(7-2)8-3/h9,14,16-17H,6-8,10-11H2,1-5H3,(H,26,30,31)/b25-21-/t14-,16-,17+,24+/m1/s1 AMTWYNSNKXQBTR-FPFBOAHNSA-N CHEMBL1317339 841223 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(C)C3=O InChI=1S/C25H32N4O8/c1-7-13-14-10-11-15-17(20(32)27(5)19(15)31)18(14)25(4)22(26-12-16(30)35-6)37-24(34)29(25)21(13)36-23(33)28(8-2)9-3/h10,15,17-18H,7-9,11-12H2,1-6H3/b26-22-/t15-,17-,18+,25+/m1/s1 PFRFLTOAYSYACU-NVHVEEMMSA-N CHEMBL1481009 1004893 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(C)C3=O InChI=1S/C25H32N4O8/c1-7-13-14-10-11-15-17(20(32)27(5)19(15)31)18(14)25(4)22(26-12-16(30)35-6)37-24(34)29(25)21(13)36-23(33)28(8-2)9-3/h10,15,17-18H,7-9,11-12H2,1-6H3/t15-,17-,18+,25+/m1/s1 PFRFLTOAYSYACU-FWKGOSRRSA-N CHEMBL1490322 1014206 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC)C3=O InChI=1S/C26H34N4O8/c1-7-14-15-11-12-16-18(21(33)29(10-4)20(16)32)19(15)26(5)23(27-13-17(31)36-6)38-25(35)30(26)22(14)37-24(34)28(8-2)9-3/h11,16,18-19H,7-10,12-13H2,1-6H3/b27-23-/t16-,18-,19+,26+/m1/s1 GJYFABQGXJFPBM-ACFKGSFHSA-N CHEMBL1723334 1204065 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC)C3=O InChI=1S/C26H34N4O8/c1-7-14-15-11-12-16-18(21(33)29(10-4)20(16)32)19(15)26(5)23(27-13-17(31)36-6)38-25(35)30(26)22(14)37-24(34)28(8-2)9-3/h11,16,18-19H,7-10,12-13H2,1-6H3/t16-,18-,19+,26+/m1/s1 GJYFABQGXJFPBM-JBARHGHNSA-N CHEMBL1342744 866628 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C27H34N4O10/c1-7-14-15-10-11-16-19(22(35)30(21(16)34)13-18(33)39-6)20(15)27(4)24(28-12-17(32)38-5)41-26(37)31(27)23(14)40-25(36)29(8-2)9-3/h10,16,19-20H,7-9,11-13H2,1-6H3/t16-,19-,20+,27+/m1/s1 GXBGGBYRGVKFBS-GMANGFLOSA-N CHEMBL1396309 920193 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]4(C)N1C(=O)O/C/4=N\CC(=O)OC)C(=O)N(CC(=O)OC)C3=O InChI=1S/C27H34N4O10/c1-7-14-15-10-11-16-19(22(35)30(21(16)34)13-18(33)39-6)20(15)27(4)24(28-12-17(32)38-5)41-26(37)31(27)23(14)40-25(36)29(8-2)9-3/h10,16,19-20H,7-9,11-13H2,1-6H3/b28-24-/t16-,19-,20+,27+/m1/s1 GXBGGBYRGVKFBS-TUGZQWKHSA-N CHEMBL1160600 742139 CCN(CC)[N+](=NO)[O-] InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h8H,3-4H2,1-2H3/b7-5- FOSISNXVGQBIAP-ALCCZGGFSA-N CHEMBL1741049 1220100 CCN(CC)[N+](=NO)[O-] InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h8H,3-4H2,1-2H3/b7-5+ FOSISNXVGQBIAP-FNORWQNLSA-N CHEMBL1430178 954062 CC(=N)\C(=C(/O)\COC(=O)c1cc(nc2ccccc12)c3ccc(Br)cc3)\C#N InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-6-8-15(23)9-7-14)26-19-5-3-2-4-16(17)19/h2-10,25,27H,12H2,1H3/b21-18-,25-13? VSQHNECZGBSZGC-IUJMPEFFSA-N CHEMBL1867619 1308190 CC(=N)\C(=C(/O)\COC(=O)c1cc(nc2ccccc12)c3ccc(Br)cc3)\C#N InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-6-8-15(23)9-7-14)26-19-5-3-2-4-16(17)19/h2-10,25,27H,12H2,1H3 VSQHNECZGBSZGC-UHFFFAOYSA-N CHEMBL1717529 1198260 C\C(=N/Nc1ccc2ccccc2n1)\c3ccccc3O InChI=1S/C17H15N3O/c1-12(14-7-3-5-9-16(14)21)19-20-17-11-10-13-6-2-4-8-15(13)18-17/h2-11,21H,1H3,(H,18,20) IZHPDVLGPQNUBP-UHFFFAOYSA-N CHEMBL1892026 1332597 C\C(=N/Nc1ccc2ccccc2n1)\c3ccccc3O InChI=1S/C17H15N3O/c1-12(14-7-3-5-9-16(14)21)19-20-17-11-10-13-6-2-4-8-15(13)18-17/h2-11,21H,1H3,(H,18,20)/b19-12+ IZHPDVLGPQNUBP-XDHOZWIPSA-N CHEMBL1404856 928740 C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2ccc(O)cc2 InChI=1S/C14H13N3O3/c1-10(11-2-8-14(18)9-3-11)15-16-12-4-6-13(7-5-12)17(19)20/h2-9,16,18H,1H3 HMVKGJOHYRCQRV-UHFFFAOYSA-N CHEMBL324389 289412 C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2ccc(O)cc2 InChI=1S/C14H13N3O3/c1-10(11-2-8-14(18)9-3-11)15-16-12-4-6-13(7-5-12)17(19)20/h2-9,16,18H,1H3/b15-10+ HMVKGJOHYRCQRV-XNTDXEJSSA-N CHEMBL1701797 1182528 C\C(=N/Nc1oc2ccccc2n1)\c3cc4ccccc4cn3 InChI=1S/C18H14N4O/c1-12(16-10-13-6-2-3-7-14(13)11-19-16)21-22-18-20-15-8-4-5-9-17(15)23-18/h2-11H,1H3,(H,20,22) CQYWNLWTQUEJRG-UHFFFAOYSA-N CHEMBL386573 460430 C\C(=N/Nc1oc2ccccc2n1)\c3cc4ccccc4cn3 InChI=1S/C18H14N4O/c1-12(16-10-13-6-2-3-7-14(13)11-19-16)21-22-18-20-15-8-4-5-9-17(15)23-18/h2-11H,1H3,(H,20,22)/b21-12+ CQYWNLWTQUEJRG-CIAFOILYSA-N CHEMBL1720801 1201532 C\C(=N/Nc1oc2ccccc2n1)\c3ncccn3 InChI=1S/C13H11N5O/c1-9(12-14-7-4-8-15-12)17-18-13-16-10-5-2-3-6-11(10)19-13/h2-8H,1H3,(H,16,18) FTVKANYOVYWVHC-UHFFFAOYSA-N CHEMBL217229 460511 C\C(=N/Nc1oc2ccccc2n1)\c3ncccn3 InChI=1S/C13H11N5O/c1-9(12-14-7-4-8-15-12)17-18-13-16-10-5-2-3-6-11(10)19-13/h2-8H,1H3,(H,16,18)/b17-9+ FTVKANYOVYWVHC-RQZCQDPDSA-N CHEMBL1556522 1080406 C\C(=N/N=C(\N)/S)\c1ccccc1 InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13) JMULZUQMMLAALR-UHFFFAOYSA-N CHEMBL74689 214631 C\C(=N/N=C(\N)/S)\c1ccccc1 InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+ JMULZUQMMLAALR-YRNVUSSQSA-N CHEMBL1549117 1073001 C\C(=N/NC(=O)c1ccc2OCOc2c1)\c3cccc(c3)[N+](=O)[O-] InChI=1S/C16H13N3O5/c1-10(11-3-2-4-13(7-11)19(21)22)17-18-16(20)12-5-6-14-15(8-12)24-9-23-14/h2-8H,9H2,1H3,(H,18,20) CZUWVTDDMOKWLM-UHFFFAOYSA-N CHEMBL484384 614540 C\C(=N/NC(=O)c1ccc2OCOc2c1)\c3cccc(c3)[N+](=O)[O-] InChI=1S/C16H13N3O5/c1-10(11-3-2-4-13(7-11)19(21)22)17-18-16(20)12-5-6-14-15(8-12)24-9-23-14/h2-8H,9H2,1H3,(H,18,20)/b17-10+ CZUWVTDDMOKWLM-LICLKQGHSA-N CHEMBL1525974 1049858 C\C(=N/NC(=O)C1CCCC1)\c2ccc(NC(=O)C(F)(F)F)cc2 InChI=1S/C16H18F3N3O2/c1-10(21-22-14(23)12-4-2-3-5-12)11-6-8-13(9-7-11)20-15(24)16(17,18)19/h6-9,12H,2-5H2,1H3,(H,20,24)(H,22,23) QXFVQXRFCWCTQE-UHFFFAOYSA-N CHEMBL1704036 1184767 C\C(=N/NC(=O)C1CCCC1)\c2ccc(NC(=O)C(F)(F)F)cc2 InChI=1S/C16H18F3N3O2/c1-10(21-22-14(23)12-4-2-3-5-12)11-6-8-13(9-7-11)20-15(24)16(17,18)19/h6-9,12H,2-5H2,1H3,(H,20,24)(H,22,23)/b21-10+ QXFVQXRFCWCTQE-UFFVCSGVSA-N CHEMBL1340693 864577 C\C(=N/NC(=O)c1ccc(O)cc1O)\Cn2cnc(n2)[N+](=O)[O-] InChI=1S/C12H12N6O5/c1-7(5-17-6-13-12(16-17)18(22)23)14-15-11(21)9-3-2-8(19)4-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,15,21) YCENLXBLWYCPOO-UHFFFAOYSA-N CHEMBL602730 700150 C\C(=N/NC(=O)c1ccc(O)cc1O)\Cn2cnc(n2)[N+](=O)[O-] InChI=1S/C12H12N6O5/c1-7(5-17-6-13-12(16-17)18(22)23)14-15-11(21)9-3-2-8(19)4-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,15,21)/b14-7+ YCENLXBLWYCPOO-VGOFMYFVSA-N CHEMBL1524164 1048048 C\C(=N/NC(=O)c1ccncc1)\C2=Cc3ccccc3OC2=O InChI=1S/C17H13N3O3/c1-11(19-20-16(21)12-6-8-18-9-7-12)14-10-13-4-2-3-5-15(13)23-17(14)22/h2-10H,1H3,(H,20,21) UQNZJQUFLKWHHH-UHFFFAOYSA-N CHEMBL1727447 1208178 C\C(=N/NC(=O)c1ccncc1)\C2=Cc3ccccc3OC2=O InChI=1S/C17H13N3O3/c1-11(19-20-16(21)12-6-8-18-9-7-12)14-10-13-4-2-3-5-15(13)23-17(14)22/h2-10H,1H3,(H,20,21)/b19-11+ UQNZJQUFLKWHHH-YBFXNURJSA-N CHEMBL1526658 1050542 C\C(=N/NC(=O)c1ccncc1)\c2ccc3ccccc3c2O InChI=1S/C18H15N3O2/c1-12(20-21-18(23)14-8-10-19-11-9-14)15-7-6-13-4-2-3-5-16(13)17(15)22/h2-11,22H,1H3,(H,21,23)/b20-12+ WTXWEZCDRDKRNU-UDWIEESQSA-N CHEMBL1727680 1208411 C\C(=N/NC(=O)c1ccncc1)\c2ccc3ccccc3c2O InChI=1S/C18H15N3O2/c1-12(20-21-18(23)14-8-10-19-11-9-14)15-7-6-13-4-2-3-5-16(13)17(15)22/h2-11,22H,1H3,(H,21,23) WTXWEZCDRDKRNU-UHFFFAOYSA-N CHEMBL1709140 1189871 C\C(=N/NC(=O)c1ccncc1)\c2ccccc2 InChI=1S/C14H13N3O/c1-11(12-5-3-2-4-6-12)16-17-14(18)13-7-9-15-10-8-13/h2-10H,1H3,(H,17,18) KBNUSICRUXGHRJ-UHFFFAOYSA-N CHEMBL574545 669026 C\C(=N/NC(=O)c1ccncc1)\c2ccccc2 InChI=1S/C14H13N3O/c1-11(12-5-3-2-4-6-12)16-17-14(18)13-7-9-15-10-8-13/h2-10H,1H3,(H,17,18)/b16-11+ KBNUSICRUXGHRJ-LFIBNONCSA-N CHEMBL160599 364720 C\C(=N/NC(=O)c1ccncc1)\c2ccc(Cl)c(Cl)c2 InChI=1S/C14H11Cl2N3O/c1-9(11-2-3-12(15)13(16)8-11)18-19-14(20)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,20)/b18-9+ VMWHFEYYQDXBSW-GIJQJNRQSA-N CHEMBL1896398 1336969 C\C(=N/NC(=O)c1ccncc1)\c2ccc(Cl)c(Cl)c2 InChI=1S/C14H11Cl2N3O/c1-9(11-2-3-12(15)13(16)8-11)18-19-14(20)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,20) VMWHFEYYQDXBSW-UHFFFAOYSA-N CHEMBL1732899 1213630 C\C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)\c3sc(N)nc3C InChI=1S/C17H18N6O3S3/c1-9-13(27-16(18)19-9)11(3)21-22-15(24)14-10(2)20-17(28-14)23-29(25,26)12-7-5-4-6-8-12/h4-8H,1-3H3,(H2,18,19)(H,20,23)(H,22,24) JYHMOOARKBTFQC-UHFFFAOYSA-N CHEMBL192044 421315 C\C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)\c3sc(N)nc3C InChI=1S/C17H18N6O3S3/c1-9-13(27-16(18)19-9)11(3)21-22-15(24)14-10(2)20-17(28-14)23-29(25,26)12-7-5-4-6-8-12/h4-8H,1-3H3,(H2,18,19)(H,20,23)(H,22,24)/b21-11+ JYHMOOARKBTFQC-SRZZPIQSSA-N CHEMBL1539067 1062951 C\C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c2ccccc2)\c3ccccc3O InChI=1S/C22H21N3O4S/c1-17(20-14-8-9-15-21(20)26)23-24-22(27)16-25(18-10-4-2-5-11-18)30(28,29)19-12-6-3-7-13-19/h2-15,26H,16H2,1H3,(H,24,27) KDRIBRBDAUHPFM-UHFFFAOYSA-N CHEMBL198630 433164 C\C(=N/NC(=O)CN(c1ccccc1)S(=O)(=O)c2ccccc2)\c3ccccc3O InChI=1S/C22H21N3O4S/c1-17(20-14-8-9-15-21(20)26)23-24-22(27)16-25(18-10-4-2-5-11-18)30(28,29)19-12-6-3-7-13-19/h2-15,26H,16H2,1H3,(H,24,27)/b23-17+ KDRIBRBDAUHPFM-HAVVHWLPSA-N CHEMBL1492853 1016737 C\C(=N/NC(=O)N)\c1ccccc1 InChI=1S/C9H11N3O/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13) CPXYGYOMIMOSCX-UHFFFAOYSA-N CHEMBL74287 214939 C\C(=N/NC(=O)N)\c1ccccc1 InChI=1S/C9H11N3O/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+ CPXYGYOMIMOSCX-YRNVUSSQSA-N CHEMBL1532394 1056278 C\C(=N/NC(=O)N)\c1cccc(Cl)c1 InChI=1S/C9H10ClN3O/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14) FMBJODQYWAEYGJ-UHFFFAOYSA-N CHEMBL327902 247540 C\C(=N/NC(=O)N)\c1cccc(Cl)c1 InChI=1S/C9H10ClN3O/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14)/b12-6+ FMBJODQYWAEYGJ-WUXMJOGZSA-N CHEMBL1880417 1320988 C\C(=N/NC(=S)N1CCCC1)\c2ccccn2 InChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17) KJWUMRFUJFIVGM-UHFFFAOYSA-N CHEMBL373400 470509 C\C(=N/NC(=S)N1CCCC1)\c2ccccn2 InChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10+ KJWUMRFUJFIVGM-GXDHUFHOSA-N CHEMBL1717138 1197869 C\C(=N/NC(=S)N1CCCCCC1)\c2ccccn2 InChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19) LYIUREYWAKPINL-UHFFFAOYSA-N CHEMBL279779 144378 C\C(=N/NC(=S)N1CCCCCC1)\c2ccccn2 InChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)/b16-12+ LYIUREYWAKPINL-FOWTUZBSSA-N CHEMBL1867591 1308162 C\C(=N/NC(=S)Nc1ccccc1)\c2ccccn2 InChI=1S/C14H14N4S/c1-11(13-9-5-6-10-15-13)17-18-14(19)16-12-7-3-2-4-8-12/h2-10H,1H3,(H2,16,18,19) VHVSCHSQNUUXNS-UHFFFAOYSA-N CHEMBL282346 144254 C\C(=N/NC(=S)Nc1ccccc1)\c2ccccn2 InChI=1S/C14H14N4S/c1-11(13-9-5-6-10-15-13)17-18-14(19)16-12-7-3-2-4-8-12/h2-10H,1H3,(H2,16,18,19)/b17-11+ VHVSCHSQNUUXNS-GZTJUZNOSA-N CHEMBL1631725 1154553 C\C(=N/NC(=S)Nc1cccc(C)c1)\c2ccccn2 InChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)/b18-12+ ANJKHGQGRYJRCY-LDADJPATSA-N CHEMBL1709153 1189884 C\C(=N/NC(=S)Nc1cccc(C)c1)\c2ccccn2 InChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20) ANJKHGQGRYJRCY-UHFFFAOYSA-N CHEMBL1631726 1154554 C\C(=N/NC(=S)Nc1ccc(C)cc1)\c2ccccn2 InChI=1S/C15H16N4S/c1-11-6-8-13(9-7-11)17-15(20)19-18-12(2)14-5-3-4-10-16-14/h3-10H,1-2H3,(H2,17,19,20)/b18-12+ ZKSCCNZKLCCYNG-LDADJPATSA-N CHEMBL1698316 1179047 C\C(=N/NC(=S)Nc1ccc(C)cc1)\c2ccccn2 InChI=1S/C15H16N4S/c1-11-6-8-13(9-7-11)17-15(20)19-18-12(2)14-5-3-4-10-16-14/h3-10H,1-2H3,(H2,17,19,20) ZKSCCNZKLCCYNG-UHFFFAOYSA-N CHEMBL1630582 1152751 C\C(=N/NC(=S)Nc1cccc(Cl)c1)\c2ccccn2 InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10+ QJEQNMXYYQUOAY-VCHYOVAHSA-N CHEMBL1725990 1206721 C\C(=N/NC(=S)Nc1cccc(Cl)c1)\c2ccccn2 InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20) QJEQNMXYYQUOAY-UHFFFAOYSA-N CHEMBL1713366 1194097 CCN(N=O)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C18H16N2O/c1-2-20(19-21)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)16/h3-13H,2H2,1H3 YIMHZKNXDQIPKK-UHFFFAOYSA-N CHEMBL1885705 1326276 CCN(N=O)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C18H16N2O/c1-2-20(19-21)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)16/h3-13H,2H2,1H3/b16-13+ YIMHZKNXDQIPKK-DTQAZKPQSA-N CHEMBL1463001 986885 C\C(=N/NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccc(NC(=O)c3occc3)cc2 InChI=1S/C19H16N4O6S/c1-13(21-22-30(27,28)17-10-8-16(9-11-17)23(25)26)14-4-6-15(7-5-14)20-19(24)18-3-2-12-29-18/h2-12,22H,1H3,(H,20,24) VBSRNSRTPOKNTP-UHFFFAOYSA-N CHEMBL1736798 1217529 C\C(=N/NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccc(NC(=O)c3occc3)cc2 InChI=1S/C19H16N4O6S/c1-13(21-22-30(27,28)17-10-8-16(9-11-17)23(25)26)14-4-6-15(7-5-14)20-19(24)18-3-2-12-29-18/h2-12,22H,1H3,(H,20,24)/b21-13+ VBSRNSRTPOKNTP-FYJGNVAPSA-N CHEMBL1382495 906379 C\C(=N/NS(=O)(=O)c1c(C)cc(C)cc1C)\c2ccncc2 InChI=1S/C16H19N3O2S/c1-11-9-12(2)16(13(3)10-11)22(20,21)19-18-14(4)15-5-7-17-8-6-15/h5-10,19H,1-4H3 HWDFSDKXGHRLJZ-UHFFFAOYSA-N CHEMBL36484 154031 C\C(=N/NS(=O)(=O)c1c(C)cc(C)cc1C)\c2ccncc2 InChI=1S/C16H19N3O2S/c1-11-9-12(2)16(13(3)10-11)22(20,21)19-18-14(4)15-5-7-17-8-6-15/h5-10,19H,1-4H3/b18-14+ HWDFSDKXGHRLJZ-NBVRZTHBSA-N CHEMBL1516497 1040381 C\C(=N/O)\c1ccc2[nH]ccc2c1 InChI=1S/C10H10N2O/c1-7(12-13)8-2-3-10-9(6-8)4-5-11-10/h2-6,11,13H,1H3 OVIMWMKWQSVUSE-UHFFFAOYSA-N CHEMBL1891843 1332414 C\C(=N/O)\c1ccc2[nH]ccc2c1 InChI=1S/C10H10N2O/c1-7(12-13)8-2-3-10-9(6-8)4-5-11-10/h2-6,11,13H,1H3/b12-7+ OVIMWMKWQSVUSE-KPKJPENVSA-N CHEMBL1404023 927907 C\C(=N/O)\C=C\c1ccccc1 InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3/b8-7+,11-9? OGVPVEBIPIJKEJ-YJBPLEQHSA-N CHEMBL589794 690776 C\C(=N/O)\C=C\c1ccccc1 InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3/b8-7+,11-9+ OGVPVEBIPIJKEJ-MFDVASPDSA-N CHEMBL1093717 720062 C\C(=N/OC(=O)c1ccccc1F)\c2nccs2 InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-4-2-3-5-10(9)13/h2-7H,1H3/b15-8+ QCDCIOIHSPGEJE-OVCLIPMQSA-N CHEMBL1341819 865703 C\C(=N/OC(=O)c1ccccc1F)\c2nccs2 InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-4-2-3-5-10(9)13/h2-7H,1H3 QCDCIOIHSPGEJE-UHFFFAOYSA-N CHEMBL1092031 719989 C\C(=N/OC(=O)c1cccc(Cl)c1)\c2nccs2 InChI=1S/C12H9ClN2O2S/c1-8(11-14-5-6-18-11)15-17-12(16)9-3-2-4-10(13)7-9/h2-7H,1H3/b15-8+ QWJKIQCMGUZDAH-OVCLIPMQSA-N CHEMBL1491405 1015289 C\C(=N/OC(=O)c1cccc(Cl)c1)\c2nccs2 InChI=1S/C12H9ClN2O2S/c1-8(11-14-5-6-18-11)15-17-12(16)9-3-2-4-10(13)7-9/h2-7H,1H3 QWJKIQCMGUZDAH-UHFFFAOYSA-N CHEMBL1093346 719984 C\C(=N/OC(=O)c1ccc(Cl)cc1)\c2nccs2 InChI=1S/C12H9ClN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b15-8+ KSHSYBSEZAKVGL-OVCLIPMQSA-N CHEMBL1429068 952952 C\C(=N/OC(=O)c1ccc(Cl)cc1)\c2nccs2 InChI=1S/C12H9ClN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3 KSHSYBSEZAKVGL-UHFFFAOYSA-N CHEMBL1092376 720061 C\C(=N/OC(=O)c1ccc(F)cc1)\c2nccs2 InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b15-8+ PMORCTNLMCISSW-OVCLIPMQSA-N CHEMBL1566579 1090463 C\C(=N/OC(=O)c1ccc(F)cc1)\c2nccs2 InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3 PMORCTNLMCISSW-UHFFFAOYSA-N CHEMBL1092130 720066 C\C(=N/OC(=O)c1c(C)onc1c2ccccc2Cl)\c3nccs3 InChI=1S/C16H12ClN3O3S/c1-9(15-18-7-8-24-15)19-23-16(21)13-10(2)22-20-14(13)11-5-3-4-6-12(11)17/h3-8H,1-2H3/b19-9+ UIRLSESROFEEJY-DJKKODMXSA-N CHEMBL1611605 1135489 C\C(=N/OC(=O)c1c(C)onc1c2ccccc2Cl)\c3nccs3 InChI=1S/C16H12ClN3O3S/c1-9(15-18-7-8-24-15)19-23-16(21)13-10(2)22-20-14(13)11-5-3-4-6-12(11)17/h3-8H,1-2H3 UIRLSESROFEEJY-UHFFFAOYSA-N CHEMBL1092790 720137 C\C(=N/OC(=O)c1c(C)onc1c2c(F)cccc2Cl)\c3nccs3 InChI=1S/C16H11ClFN3O3S/c1-8(15-19-6-7-25-15)20-24-16(22)12-9(2)23-21-14(12)13-10(17)4-3-5-11(13)18/h3-7H,1-2H3/b20-8+ MCLXZIAWCBLLBG-DNTJNYDQSA-N CHEMBL1423534 947418 C\C(=N/OC(=O)c1c(C)onc1c2c(F)cccc2Cl)\c3nccs3 InChI=1S/C16H11ClFN3O3S/c1-8(15-19-6-7-25-15)20-24-16(22)12-9(2)23-21-14(12)13-10(17)4-3-5-11(13)18/h3-7H,1-2H3 MCLXZIAWCBLLBG-UHFFFAOYSA-N CHEMBL1324767 848651 CCOc1ccc2nc3cc(ccc3c(N)c2c1)N=Nc4ccc(N)nc4N InChI=1S/C20H19N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10H,2H2,1H3,(H2,22,24)(H4,21,23,25)/b27-26- QNWGRUNKGVWOTA-RQZHXJHFSA-N CHEMBL1698288 1179019 CCOc1ccc2nc3cc(ccc3c(N)c2c1)N=Nc4ccc(N)nc4N InChI=1S/C20H19N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10H,2H2,1H3,(H2,22,24)(H4,21,23,25) QNWGRUNKGVWOTA-UHFFFAOYSA-N CHEMBL1619689 1142640 CCOc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O4/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22) UCGAXYSTGNXTFB-UHFFFAOYSA-N CHEMBL1907115 1347701 CCOc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O4.H2/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);1H YFUJEQYYIRWYPW-UHFFFAOYSA-N CHEMBL1371072 894956 CCOc1ccc(cc1)C2C(=C(SC)N=C(C)/C/2=C(/O)\OCC=C)C#N InChI=1S/C20H22N2O3S/c1-5-11-25-20(23)17-13(3)22-19(26-4)16(12-21)18(17)14-7-9-15(10-8-14)24-6-2/h5,7-10,18,23H,1,6,11H2,2-4H3 PZHJDDXCVZCLLY-UHFFFAOYSA-N CHEMBL1716991 1197722 CCOc1ccc(cc1)C2C(=C(SC)N=C(C)/C/2=C(/O)\OCC=C)C#N InChI=1S/C20H22N2O3S/c1-5-11-25-20(23)17-13(3)22-19(26-4)16(12-21)18(17)14-7-9-15(10-8-14)24-6-2/h5,7-10,18,23H,1,6,11H2,2-4H3/b20-17+ PZHJDDXCVZCLLY-LVZFUZTISA-N CHEMBL1304111 827995 CCOc1cccc(c1)c2c(nnn2c3nonc3N)C(=O)N\N=C\c4cccs4 InChI=1S/C18H16N8O3S/c1-2-28-12-6-3-5-11(9-12)15-14(18(27)22-20-10-13-7-4-8-30-13)21-25-26(15)17-16(19)23-29-24-17/h3-10H,2H2,1H3,(H2,19,23)(H,22,27) NKHRPDQEZKXVJK-UHFFFAOYSA-N CHEMBL1894168 1334739 CCOc1cccc(c1)c2c(nnn2c3nonc3N)C(=O)N\N=C\c4cccs4 InChI=1S/C18H16N8O3S/c1-2-28-12-6-3-5-11(9-12)15-14(18(27)22-20-10-13-7-4-8-30-13)21-25-26(15)17-16(19)23-29-24-17/h3-10H,2H2,1H3,(H2,19,23)(H,22,27)/b20-10+ NKHRPDQEZKXVJK-KEBDBYFISA-N CHEMBL1389395 913279 CCOc1ccccc1\C=C\2/Sc3nc(nn3C2=O)c4occc4 InChI=1S/C17H13N3O3S/c1-2-22-12-7-4-3-6-11(12)10-14-16(21)20-17(24-14)18-15(19-20)13-8-5-9-23-13/h3-10H,2H2,1H3 FEWXEWOYMXPDTN-UHFFFAOYSA-N CHEMBL1707275 1188006 CCOc1ccccc1\C=C\2/Sc3nc(nn3C2=O)c4occc4 InChI=1S/C17H13N3O3S/c1-2-22-12-7-4-3-6-11(12)10-14-16(21)20-17(24-14)18-15(19-20)13-8-5-9-23-13/h3-10H,2H2,1H3/b14-10- FEWXEWOYMXPDTN-UVTDQMKNSA-N CHEMBL1814297 1269339 CCOc1ccc(cc1CC=C)c2cc(CC=C)ccc2O InChI=1S/C20H22O2/c1-4-7-15-9-11-19(21)18(13-15)16-10-12-20(22-6-3)17(14-16)8-5-2/h4-5,9-14,21H,1-2,6-8H2,3H3 IGROZJFLUONIRU-UHFFFAOYSA-N CHEMBL1829017 1275709 CCOc1ccc(cc1CC=C)c2cc(CC=C)ccc2O InChI=1S/C20H22O2/c1-4-7-15-9-11-19(21)18(13-15)16-10-12-20(22-6-3)17(14-16)8-5-2/h4-5,9-14,21H,1-2,6-8H2,3H3 IGROZJFLUONIRU-UHFFFAOYSA-N CHEMBL1814298 1269340 CCOc1ccc(cc1CC=C)c2cc(CC=C)ccc2OCC InChI=1S/C22H26O2/c1-5-9-17-11-13-22(24-8-4)20(15-17)18-12-14-21(23-7-3)19(16-18)10-6-2/h5-6,11-16H,1-2,7-10H2,3-4H3 ZBAYEOYBEJFJCK-UHFFFAOYSA-N CHEMBL1829023 1275715 CCOc1ccc(cc1CC=C)c2cc(CC=C)ccc2OCC InChI=1S/C22H26O2/c1-5-9-17-11-13-22(24-8-4)20(15-17)18-12-14-21(23-7-3)19(16-18)10-6-2/h5-6,11-16H,1-2,7-10H2,3-4H3 ZBAYEOYBEJFJCK-UHFFFAOYSA-N CHEMBL455444 557243 C[C@](O)(c1ccc(cc1)C(=C)N(C2CC2)[C@@H]3CC[C@H](CC3)c4ccccn4)C(F)(F)F InChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19-,21-,24-/m0/s1 PWUXEWFDFBVKKG-PTLVVNQVSA-N CHEMBL518830 557315 C[C@](O)(c1ccc(cc1)C(=C)N(C2CC2)[C@@H]3CC[C@H](CC3)c4ccccn4)C(F)(F)F InChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19-,21+,24-/m0/s1 PWUXEWFDFBVKKG-LEEZEASISA-N CHEMBL1528632 1052516 CCOc1ccc(cc1)\C(=N\N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C/2=N\c4cccc(C)c4C)\C InChI=1S/C30H31N5O6S/c1-6-41-22-12-10-21(11-13-22)20(4)33-34-29(37)27(42-30(34)32-24-9-7-8-18(2)19(24)3)17-28(36)31-25-15-14-23(40-5)16-26(25)35(38)39/h7-16,27H,6,17H2,1-5H3,(H,31,36) PXELMDFUCMFEMQ-UHFFFAOYSA-N CHEMBL1895724 1336295 CCOc1ccc(cc1)\C(=N\N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C/2=N\c4cccc(C)c4C)\C InChI=1S/C30H31N5O6S/c1-6-41-22-12-10-21(11-13-22)20(4)33-34-29(37)27(42-30(34)32-24-9-7-8-18(2)19(24)3)17-28(36)31-25-15-14-23(40-5)16-26(25)35(38)39/h7-16,27H,6,17H2,1-5H3,(H,31,36)/b32-30-,33-20+ PXELMDFUCMFEMQ-ULSJMWSDSA-N CHEMBL1402981 926865 CCOc1ccccc1\C=N\NC(=O)c2nnn(c2CN3CCC(C)CC3)c4nonc4N InChI=1S/C21H27N9O3/c1-3-32-17-7-5-4-6-15(17)12-23-25-21(31)18-16(13-29-10-8-14(2)9-11-29)30(28-24-18)20-19(22)26-33-27-20/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,26)(H,25,31) YHOJEDMEPQJUIJ-UHFFFAOYSA-N CHEMBL1904855 1345426 CCOc1ccccc1\C=N\NC(=O)c2nnn(c2CN3CCC(C)CC3)c4nonc4N InChI=1S/C21H27N9O3/c1-3-32-17-7-5-4-6-15(17)12-23-25-21(31)18-16(13-29-10-8-14(2)9-11-29)30(28-24-18)20-19(22)26-33-27-20/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)/b23-12+ YHOJEDMEPQJUIJ-FSJBWODESA-N CHEMBL460925 557395 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@@](CC3)(C#N)c4ccccn4)C(F)(F)F InChI=1S/C25H26F3N3O2/c1-23(33,25(26,27)28)18-7-5-17(6-8-18)22(32)31(19-9-10-19)20-11-13-24(16-29,14-12-20)21-4-2-3-15-30-21/h2-8,15,19-20,33H,9-14H2,1H3/t20-,23-,24-/m0/s1 ICILXSIRAUCUJO-OYDLWJJNSA-N CHEMBL461099 557396 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@@](CC3)(C#N)c4ccccn4)C(F)(F)F InChI=1S/C25H26F3N3O2/c1-23(33,25(26,27)28)18-7-5-17(6-8-18)22(32)31(19-9-10-19)20-11-13-24(16-29,14-12-20)21-4-2-3-15-30-21/h2-8,15,19-20,33H,9-14H2,1H3/t20-,23-,24+/m0/s1 ICILXSIRAUCUJO-NKKJXINNSA-N CHEMBL460932 557461 C[C@@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@@](CC3)(C#N)c4ccc(F)cn4)C(F)(F)F InChI=1S/C25H25F4N3O2/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h2-6,9,14,19-20,34H,7-8,10-13H2,1H3/t20-,23-,24+/m0/s1 MVVRCKZXIAEXHF-NKKJXINNSA-N CHEMBL462337 557460 C[C@@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@@](CC3)(C#N)c4ccc(F)cn4)C(F)(F)F InChI=1S/C25H25F4N3O2/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h2-6,9,14,19-20,34H,7-8,10-13H2,1H3/t20-,23-,24-/m0/s1 MVVRCKZXIAEXHF-OYDLWJJNSA-N CHEMBL463031 557317 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4ccc(cc4)C#N)C(F)(F)F InChI=1S/C26H27F3N2O2/c1-25(33,26(27,28)29)21-10-6-20(7-11-21)24(32)31(23-14-15-23)22-12-8-19(9-13-22)18-4-2-17(16-30)3-5-18/h2-7,10-11,19,22-23,33H,8-9,12-15H2,1H3/t19-,22+,25-/m0/s1 XRRFWTVWZPSRQE-SWHJIRTISA-N CHEMBL511828 548739 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4ccc(cc4)C#N)C(F)(F)F InChI=1S/C26H27F3N2O2/c1-25(33,26(27,28)29)21-10-6-20(7-11-21)24(32)31(23-14-15-23)22-12-8-19(9-13-22)18-4-2-17(16-30)3-5-18/h2-7,10-11,19,22-23,33H,8-9,12-15H2,1H3/t19-,22-,25-/m0/s1 XRRFWTVWZPSRQE-JTJYXVOQSA-N CHEMBL452587 557204 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1 FLRYWTWLHWACRP-GRWTVWFQSA-N CHEMBL455443 557242 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20+,23-/m0/s1 FLRYWTWLHWACRP-YBVWCTEOSA-N CHEMBL454619 557145 C[C@@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CCC(=O)N)CC3)C(F)(F)F InChI=1S/C22H29F3N2O3/c1-21(30,22(23,24)25)16-7-5-15(6-8-16)20(29)27(18-11-12-18)17-9-2-14(3-10-17)4-13-19(26)28/h5-8,14,17-18,30H,2-4,9-13H2,1H3,(H2,26,28)/t14-,17+,21-/m0/s1 PASMOZGIQBLURM-OXTHUFEASA-N CHEMBL525257 557904 C[C@@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CCC(=O)N)CC3)C(F)(F)F InChI=1S/C22H29F3N2O3/c1-21(30,22(23,24)25)16-7-5-15(6-8-16)20(29)27(18-11-12-18)17-9-2-14(3-10-17)4-13-19(26)28/h5-8,14,17-18,30H,2-4,9-13H2,1H3,(H2,26,28)/t14-,17-,21-/m0/s1 PASMOZGIQBLURM-LFRPXUGBSA-N CHEMBL453619 557205 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC#N)CC3)C(F)(F)F InChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14-,17-,20-/m0/s1 JBYBWVMBJFXHFH-VHFSOBRXSA-N CHEMBL523268 557841 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC#N)CC3)C(F)(F)F InChI=1S/C21H25F3N2O2/c1-20(28,21(22,23)24)16-6-4-15(5-7-16)19(27)26(18-10-11-18)17-8-2-14(3-9-17)12-13-25/h4-7,14,17-18,28H,2-3,8-12H2,1H3/t14-,17+,20-/m0/s1 JBYBWVMBJFXHFH-NQYLQCIDSA-N CHEMBL460933 557463 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)c4ccccc4)C(F)(F)F InChI=1S/C25H28F3NO3/c1-23(31,25(26,27)28)18-9-7-17(8-10-18)22(30)29(20-11-12-20)21-13-15-24(32,16-14-21)19-5-3-2-4-6-19/h2-10,20-21,31-32H,11-16H2,1H3/t21-,23-,24+/m0/s1 BZCSWBLULJWALH-OEMFJLHTSA-N CHEMBL516674 557526 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)c4ccccc4)C(F)(F)F InChI=1S/C25H28F3NO3/c1-23(31,25(26,27)28)18-9-7-17(8-10-18)22(30)29(20-11-12-20)21-13-15-24(32,16-14-21)19-5-3-2-4-6-19/h2-10,20-21,31-32H,11-16H2,1H3/t21-,23-,24-/m0/s1 BZCSWBLULJWALH-XWGVYQGASA-N CHEMBL1340812 864696 CCOc1ccccc1OCC(=O)N\N=C\c2sc(Nc3ccccc3)nc2Cl InChI=1S/C20H19ClN4O3S/c1-2-27-15-10-6-7-11-16(15)28-13-18(26)25-22-12-17-19(21)24-20(29-17)23-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,23,24)(H,25,26) HCYYCTWKTBNBOC-UHFFFAOYSA-N CHEMBL1705518 1186249 CCOc1ccccc1OCC(=O)N\N=C\c2sc(Nc3ccccc3)nc2Cl InChI=1S/C20H19ClN4O3S/c1-2-27-15-10-6-7-11-16(15)28-13-18(26)25-22-12-17-19(21)24-20(29-17)23-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,23,24)(H,25,26)/b22-12+ HCYYCTWKTBNBOC-WSDLNYQXSA-N CHEMBL1403932 927816 CCOc1ccc(\C=C/2\SC(=O)N(CCN)C2=O)cc1 InChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3 NBJOUCGADPALIB-UHFFFAOYSA-N CHEMBL262615 530562 CCOc1ccc(\C=C/2\SC(=O)N(CCN)C2=O)cc1 InChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3/b12-9+ NBJOUCGADPALIB-FMIVXFBMSA-N CHEMBL1814296 1269338 CCOc1ccc(CC=C)cc1c2ccc(O)c(CC=C)c2 InChI=1S/C20H22O2/c1-4-7-15-9-12-20(22-6-3)18(13-15)16-10-11-19(21)17(14-16)8-5-2/h4-5,9-14,21H,1-2,6-8H2,3H3 WSNYCJWIVUTQGA-UHFFFAOYSA-N CHEMBL1829020 1275712 CCOc1ccc(CC=C)cc1c2ccc(O)c(CC=C)c2 InChI=1S/C20H22O2/c1-4-7-15-9-12-20(22-6-3)18(13-15)16-10-11-19(21)17(14-16)8-5-2/h4-5,9-14,21H,1-2,6-8H2,3H3 WSNYCJWIVUTQGA-UHFFFAOYSA-N CHEMBL261923 384857 CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC2=O)C(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)cc1 InChI=1S/C52H76N12O10S2/c1-5-74-34-17-15-33(16-18-34)26-36-45(68)60-37(25-32-11-7-6-8-12-32)47(70)63-43(30(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-76-52(28-42(66)58-36)21-19-31(4)20-22-52)50(73)64-24-10-14-40(64)48(71)59-35(44(54)67)13-9-23-57-51(55)56/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t31-,35-,36-,37+,38+,39+,40-,43-,52?/m0/s1 DRVKOPFAKWINRR-VVAZNEGCSA-N CHEMBL262482 384855 CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC2=O)C(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)cc1 InChI=1S/C52H76N12O10S2/c1-5-74-34-17-15-33(16-18-34)26-36-45(68)60-37(25-32-11-7-6-8-12-32)47(70)63-43(30(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-76-52(28-42(66)58-36)21-19-31(4)20-22-52)50(73)64-24-10-14-40(64)48(71)59-35(44(54)67)13-9-23-57-51(55)56/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t31?,35-,36-,37+,38+,39+,40-,43-,52?/m0/s1 DRVKOPFAKWINRR-OUUGMKFNSA-N CHEMBL1343009 866893 CCOc1ccc(\N=C\C=C\c2ccccc2)c(O)c1 InChI=1S/C17H17NO2/c1-2-20-15-10-11-16(17(19)13-15)18-12-6-9-14-7-4-3-5-8-14/h3-13,19H,2H2,1H3 NZQXFWBMKVCOLP-UHFFFAOYSA-N CHEMBL1765369 1240391 CCOc1ccc(\N=C\C=C\c2ccccc2)c(O)c1 InChI=1S/C17H17NO2/c1-2-20-15-10-11-16(17(19)13-15)18-12-6-9-14-7-4-3-5-8-14/h3-13,19H,2H2,1H3/b9-6+,18-12+ NZQXFWBMKVCOLP-PXYULHTISA-N CHEMBL1539212 1063096 CCOc1cc(\C=N\Nc2nc(Nc3ccccc3)nc(n2)N4CCCCC4)ccc1OCC(=O)O InChI=1S/C25H29N7O4/c1-2-35-21-15-18(11-12-20(21)36-17-22(33)34)16-26-31-24-28-23(27-19-9-5-3-6-10-19)29-25(30-24)32-13-7-4-8-14-32/h3,5-6,9-12,15-16H,2,4,7-8,13-14,17H2,1H3,(H,33,34)(H2,27,28,29,30,31) XAOMYCGKOHNYJF-UHFFFAOYSA-N CHEMBL213896 453131 CCOc1cc(\C=N\Nc2nc(Nc3ccccc3)nc(n2)N4CCCCC4)ccc1OCC(=O)O InChI=1S/C25H29N7O4/c1-2-35-21-15-18(11-12-20(21)36-17-22(33)34)16-26-31-24-28-23(27-19-9-5-3-6-10-19)29-25(30-24)32-13-7-4-8-14-32/h3,5-6,9-12,15-16H,2,4,7-8,13-14,17H2,1H3,(H,33,34)(H2,27,28,29,30,31)/b26-16+ XAOMYCGKOHNYJF-WGOQTCKBSA-N CHEMBL1326307 850191 CCOc1[nH]c(\N=C\c2occc2)c(C#N)c1C#N InChI=1S/C13H10N4O2/c1-2-18-13-11(7-15)10(6-14)12(17-13)16-8-9-4-3-5-19-9/h3-5,8,17H,2H2,1H3 ZGBWOHKHVDXOPJ-UHFFFAOYSA-N CHEMBL1716742 1197473 CCOc1[nH]c(\N=C\c2occc2)c(C#N)c1C#N InChI=1S/C13H10N4O2/c1-2-18-13-11(7-15)10(6-14)12(17-13)16-8-9-4-3-5-19-9/h3-5,8,17H,2H2,1H3/b16-8+ ZGBWOHKHVDXOPJ-LZYBPNLTSA-N CHEMBL1349312 873196 CCO\C(=C/1\C(\CC(C(C1c2ccc(Cl)cc2)C(=O)OCC)(C)O)=N\c3ccccc3)\O InChI=1S/C25H28ClNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,28,30H,4-5,15H2,1-3H3/b23-21-,27-19? JCQJROOXIVOBGT-KYKJFVHDSA-N CHEMBL1705082 1185813 CCO\C(=C/1\C(\CC(C(C1c2ccc(Cl)cc2)C(=O)OCC)(C)O)=N\c3ccccc3)\O InChI=1S/C25H28ClNO5/c1-4-31-23(28)21-19(27-18-9-7-6-8-10-18)15-25(3,30)22(24(29)32-5-2)20(21)16-11-13-17(26)14-12-16/h6-14,20,22,28,30H,4-5,15H2,1-3H3 JCQJROOXIVOBGT-UHFFFAOYSA-N CHEMBL1431275 955159 CCO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccccn2)\O InChI=1S/C18H22N2O4/c1-5-23-17(21)14-11(3)20-12(4)15(18(22)24-6-2)16(14)13-9-7-8-10-19-13/h7-10,16,21H,5-6H2,1-4H3 RKSPDRGYXVCSEC-UHFFFAOYSA-N CHEMBL24024 132794 CCO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccccn2)\O InChI=1S/C18H22N2O4/c1-5-23-17(21)14-11(3)20-12(4)15(18(22)24-6-2)16(14)13-9-7-8-10-19-13/h7-10,16,21H,5-6H2,1-4H3/b17-14- RKSPDRGYXVCSEC-VKAVYKQESA-N CHEMBL1537208 1061092 CCO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccc(s2)[N+](=O)[O-])\O InChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,20H,5-6H2,1-4H3 ALGPNPPAHVDLJF-UHFFFAOYSA-N CHEMBL1886301 1326872 CCO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccc(s2)[N+](=O)[O-])\O InChI=1S/C17H20N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,20H,5-6H2,1-4H3/b16-13- ALGPNPPAHVDLJF-SSZFMOIBSA-N CHEMBL1511533 1035417 CCO\C(=C\1/C(C(=C(SCC(=O)OC)N=C1C)C#N)c2ccc(cc2)C(=O)OC)\O InChI=1S/C21H22N2O6S/c1-5-29-21(26)17-12(2)23-19(30-11-16(24)27-3)15(10-22)18(17)13-6-8-14(9-7-13)20(25)28-4/h6-9,18,26H,5,11H2,1-4H3 SIJWVVRIHUBHTJ-UHFFFAOYSA-N CHEMBL1707911 1188642 CCO\C(=C\1/C(C(=C(SCC(=O)OC)N=C1C)C#N)c2ccc(cc2)C(=O)OC)\O InChI=1S/C21H22N2O6S/c1-5-29-21(26)17-12(2)23-19(30-11-16(24)27-3)15(10-22)18(17)13-6-8-14(9-7-13)20(25)28-4/h6-9,18,26H,5,11H2,1-4H3/b21-17- SIJWVVRIHUBHTJ-FXBPSFAMSA-N CHEMBL599458 696968 CCOCC1([C@H]2CNC[C@H]12)c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-2-18-8-14(10-6-17-7-11(10)14)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11+,14+ MJVMAJLCOLJLED-YABSGUDNSA-N CHEMBL599459 696969 CCOCC1([C@H]2CNC[C@H]12)c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-2-18-8-14(10-6-17-7-11(10)14)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11+,14- MJVMAJLCOLJLED-GNXNZQSNSA-N CHEMBL1589306 1113190 CCO\C(=C\1/C(=O)CCn2c1nc3ccccc23)\O InChI=1S/C14H14N2O3/c1-2-19-14(18)12-11(17)7-8-16-10-6-4-3-5-9(10)15-13(12)16/h3-6,18H,2,7-8H2,1H3 BUSRMVBYKJRYIW-UHFFFAOYSA-N CHEMBL302420 194815 CCO\C(=C\1/C(=O)CCn2c1nc3ccccc23)\O InChI=1S/C14H14N2O3/c1-2-19-14(18)12-11(17)7-8-16-10-6-4-3-5-9(10)15-13(12)16/h3-6,18H,2,7-8H2,1H3/b14-12+ BUSRMVBYKJRYIW-WYMLVPIESA-N CHEMBL1343482 867366 CC(=O)\C=C\1/SC(CC(=O)O)C(=O)N1c2ccccc2 InChI=1S/C14H13NO4S/c1-9(16)7-12-15(10-5-3-2-4-6-10)14(19)11(20-12)8-13(17)18/h2-7,11H,8H2,1H3,(H,17,18) YZLIFDANYWPYPC-UHFFFAOYSA-N CHEMBL1432254 956138 CC(=O)\C=C\1/SC(CC(=O)O)C(=O)N1c2ccccc2 InChI=1S/C14H13NO4S/c1-9(16)7-12-15(10-5-3-2-4-6-10)14(19)11(20-12)8-13(17)18/h2-7,11H,8H2,1H3,(H,17,18)/b12-7- YZLIFDANYWPYPC-GHXNOFRVSA-N CHEMBL1390684 914568 CCOCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)c3cccnc3)C(=O)N4C=CC=CC4=N2 InChI=1S/C25H25N5O5/c1-3-34-14-8-13-30-21-18(24(32)29-12-6-5-10-20(29)27-21)15-19(25(33)35-4-2)22(30)28-23(31)17-9-7-11-26-16-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3 XNWAVXOFYMNWHM-UHFFFAOYSA-N CHEMBL1905175 1345746 CCOCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)c3cccnc3)C(=O)N4C=CC=CC4=N2 InChI=1S/C25H25N5O5/c1-3-34-14-8-13-30-21-18(24(32)29-12-6-5-10-20(29)27-21)15-19(25(33)35-4-2)22(30)28-23(31)17-9-7-11-26-16-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3/b28-22- XNWAVXOFYMNWHM-SLMZUGIISA-N CHEMBL1444245 968129 CCOCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)C)C(=O)N3C=CC=CC3=N2 InChI=1S/C21H24N4O5/c1-4-29-12-8-11-25-18-15(20(27)24-10-7-6-9-17(24)23-18)13-16(21(28)30-5-2)19(25)22-14(3)26/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3 OKUWPICMSLXCLZ-UHFFFAOYSA-N CHEMBL1886178 1326749 CCOCCCN1C2=C(C=C(C(=O)OCC)/C/1=N/C(=O)C)C(=O)N3C=CC=CC3=N2 InChI=1S/C21H24N4O5/c1-4-29-12-8-11-25-18-15(20(27)24-10-7-6-9-17(24)23-18)13-16(21(28)30-5-2)19(25)22-14(3)26/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3/b22-19- OKUWPICMSLXCLZ-QOCHGBHMSA-N CHEMBL598826 696545 CCOC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m1/s1 IBZJKEOJOGAMGJ-GYSYKLTISA-N CHEMBL608151 696544 CCOC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m0/s1 IBZJKEOJOGAMGJ-COPLHBTASA-N CHEMBL605768 703938 CC(=O)[C@H]1[C@H]2OC(=O)C(=C)[C@@H]2C[C@H](O)[C@@]3(C)CC[C@@H](O3)C(=C)CC\C=C\1/C InChI=1S/C22H30O5/c1-12-7-6-8-13(2)19(15(4)23)20-16(14(3)21(25)26-20)11-18(24)22(5)10-9-17(12)27-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19-,20-,22-/m1/s1 SOXWXPNMLMRYBM-CQKHNFATSA-N CHEMBL605771 703939 CC(=O)[C@H]1[C@H]2OC(=O)C(=C)[C@@H]2C[C@H](O)[C@@]3(C)CC[C@@H](O3)C(=C)CC\C=C\1/C 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InChI=1S/C27H22N4O6/c1-3-36-27(34)20-15-19-23(28-22-12-6-7-13-30(22)26(19)33)31(16-17-9-8-14-37-17)24(20)29-25(32)18-10-4-5-11-21(18)35-2/h4-15H,3,16H2,1-2H3/b29-24- DXKUQWIDSXPJGS-OLFWJLLRSA-N CHEMBL1487061 1010945 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(Cc4occc4)/C/1=N\C(=O)c5ccccc5OC InChI=1S/C27H22N4O6/c1-3-36-27(34)20-15-19-23(28-22-12-6-7-13-30(22)26(19)33)31(16-17-9-8-14-37-17)24(20)29-25(32)18-10-4-5-11-21(18)35-2/h4-15H,3,16H2,1-2H3 DXKUQWIDSXPJGS-UHFFFAOYSA-N CHEMBL1322568 846452 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(Cc4occc4)/C/1=N\C(=O)c5ccc(OC)cc5 InChI=1S/C27H22N4O6/c1-3-36-27(34)21-15-20-23(28-22-8-4-5-13-30(22)26(20)33)31(16-19-7-6-14-37-19)24(21)29-25(32)17-9-11-18(35-2)12-10-17/h4-15H,3,16H2,1-2H3/b29-24- YYBJSLUUCKLZIJ-OLFWJLLRSA-N CHEMBL1420143 944027 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(Cc4occc4)/C/1=N\C(=O)c5ccc(OC)cc5 InChI=1S/C27H22N4O6/c1-3-36-27(34)21-15-20-23(28-22-8-4-5-13-30(22)26(20)33)31(16-19-7-6-14-37-19)24(21)29-25(32)17-9-11-18(35-2)12-10-17/h4-15H,3,16H2,1-2H3 YYBJSLUUCKLZIJ-UHFFFAOYSA-N CHEMBL1398885 922769 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CC(C)C)/C/1=N\C(=O)c4c(C)onc4c5c(F)cccc5Cl InChI=1S/C29H25ClFN5O5/c1-5-40-29(39)18-13-17-25(32-21-11-6-7-12-35(21)28(17)38)36(14-15(2)3)26(18)33-27(37)22-16(4)41-34-24(22)23-19(30)9-8-10-20(23)31/h6-13,15H,5,14H2,1-4H3 HOBSIHMXRZQPFM-UHFFFAOYSA-N CHEMBL1897719 1338290 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CC(C)C)/C/1=N\C(=O)c4c(C)onc4c5c(F)cccc5Cl InChI=1S/C29H25ClFN5O5/c1-5-40-29(39)18-13-17-25(32-21-11-6-7-12-35(21)28(17)38)36(14-15(2)3)26(18)33-27(37)22-16(4)41-34-24(22)23-19(30)9-8-10-20(23)31/h6-13,15H,5,14H2,1-4H3/b33-26- HOBSIHMXRZQPFM-MKFPQRGTSA-N CHEMBL1504173 1028057 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CCCOC)/C/1=N\C(=O)C InChI=1S/C20H22N4O5/c1-4-29-20(27)15-12-14-17(22-16-8-5-6-9-23(16)19(14)26)24(10-7-11-28-3)18(15)21-13(2)25/h5-6,8-9,12H,4,7,10-11H2,1-3H3 NBVVULSMYWKTOD-UHFFFAOYSA-N CHEMBL1698217 1178948 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CCCOC)/C/1=N\C(=O)C InChI=1S/C20H22N4O5/c1-4-29-20(27)15-12-14-17(22-16-8-5-6-9-23(16)19(14)26)24(10-7-11-28-3)18(15)21-13(2)25/h5-6,8-9,12H,4,7,10-11H2,1-3H3/b21-18- NBVVULSMYWKTOD-UZYVYHOESA-N CHEMBL1337910 861794 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CCOC)/C/1=N\C(=O)c4c(C)onc4c5c(F)cccc5Cl InChI=1S/C28H23ClFN5O6/c1-4-40-28(38)17-14-16-24(31-20-10-5-6-11-34(20)27(16)37)35(12-13-39-3)25(17)32-26(36)21-15(2)41-33-23(21)22-18(29)8-7-9-19(22)30/h5-11,14H,4,12-13H2,1-3H3 LCNXGEUSJCOHAM-UHFFFAOYSA-N CHEMBL1592341 1116225 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CCOC)/C/1=N\C(=O)c4c(C)onc4c5c(F)cccc5Cl InChI=1S/C28H23ClFN5O6/c1-4-40-28(38)17-14-16-24(31-20-10-5-6-11-34(20)27(16)37)35(12-13-39-3)25(17)32-26(36)21-15(2)41-33-23(21)22-18(29)8-7-9-19(22)30/h5-11,14H,4,12-13H2,1-3H3/b32-25- LCNXGEUSJCOHAM-MKCFTUBBSA-N CHEMBL1548254 1072138 CCOC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(CC4CCCO4)/C/1=N\C(=O)C InChI=1S/C22H24N4O5/c1-4-30-22(29)17-11-16-19(24-18-13(2)7-5-9-25(18)21(16)28)26(20(17)23-14(3)27)12-15-8-6-10-31-15/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3 YXJSFTCKGOITMR-UHFFFAOYSA-N CHEMBL1869224 1309795 CCOC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(CC4CCCO4)/C/1=N\C(=O)C InChI=1S/C22H24N4O5/c1-4-30-22(29)17-11-16-19(24-18-13(2)7-5-9-25(18)21(16)28)26(20(17)23-14(3)27)12-15-8-6-10-31-15/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3/b23-20- YXJSFTCKGOITMR-ATJXCDBQSA-N CHEMBL1460599 984483 CCOC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(Cc4occc4)/C/1=N\C(=O)c5ccccc5 InChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-23(28-22-17(2)9-7-13-30(22)26(20)33)31(16-19-12-8-14-36-19)24(21)29-25(32)18-10-5-4-6-11-18/h4-15H,3,16H2,1-2H3 BJNFTLNVRZKOSQ-UHFFFAOYSA-N CHEMBL1890796 1331367 CCOC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(Cc4occc4)/C/1=N\C(=O)c5ccccc5 InChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-23(28-22-17(2)9-7-13-30(22)26(20)33)31(16-19-12-8-14-36-19)24(21)29-25(32)18-10-5-4-6-11-18/h4-15H,3,16H2,1-2H3/b29-24- BJNFTLNVRZKOSQ-OLFWJLLRSA-N CHEMBL477492 606465 CCOC(=O)c1ccc(cc1)C#C[C@@H]2CN3CCC2C[C@H]3CO InChI=1S/C19H23NO3/c1-2-23-19(22)15-6-3-14(4-7-15)5-8-17-12-20-10-9-16(17)11-18(20)13-21/h3-4,6-7,16-18,21H,2,9-13H2,1H3/t16?,17-,18+/m0/s1 GEZQBWZWZWILMT-UQJFVLDMSA-N CHEMBL478723 606466 CCOC(=O)c1ccc(cc1)C#C[C@@H]2CN3CCC2C[C@H]3CO InChI=1S/C19H23NO3/c1-2-23-19(22)15-6-3-14(4-7-15)5-8-17-12-20-10-9-16(17)11-18(20)13-21/h3-4,6-7,16-18,21H,2,9-13H2,1H3/t16?,17-,18-/m0/s1 GEZQBWZWZWILMT-FQECFTEESA-N CHEMBL1305268 829152 CCOC(=O)c1c(C)c(C)sc1NC(=O)CC2S\C(=N\C)\N(C)C2=O InChI=1S/C16H21N3O4S2/c1-6-23-15(22)12-8(2)9(3)24-13(12)18-11(20)7-10-14(21)19(5)16(17-4)25-10/h10H,6-7H2,1-5H3,(H,18,20) AQMWZJMIANAXFM-UHFFFAOYSA-N CHEMBL576668 682872 CCOC(=O)c1c(C)c(C)sc1NC(=O)CC2S\C(=N\C)\N(C)C2=O InChI=1S/C16H21N3O4S2/c1-6-23-15(22)12-8(2)9(3)24-13(12)18-11(20)7-10-14(21)19(5)16(17-4)25-10/h10H,6-7H2,1-5H3,(H,18,20)/b17-16+ AQMWZJMIANAXFM-WUKNDPDISA-N CHEMBL1477389 1001273 CCOC(=O)c1ccc(NC(=O)CN2CCN(CC\N=C\C3=C(O)CC(C)(C)CC3=O)CC2)cc1 InChI=1S/C26H36N4O5/c1-4-35-25(34)19-5-7-20(8-6-19)28-24(33)18-30-13-11-29(12-14-30)10-9-27-17-21-22(31)15-26(2,3)16-23(21)32/h5-8,17,31H,4,9-16,18H2,1-3H3,(H,28,33) IFIOUTUTCDCTJG-UHFFFAOYSA-N CHEMBL1875652 1316223 CCOC(=O)c1ccc(NC(=O)CN2CCN(CC\N=C\C3=C(O)CC(C)(C)CC3=O)CC2)cc1 InChI=1S/C26H36N4O5/c1-4-35-25(34)19-5-7-20(8-6-19)28-24(33)18-30-13-11-29(12-14-30)10-9-27-17-21-22(31)15-26(2,3)16-23(21)32/h5-8,17,31H,4,9-16,18H2,1-3H3,(H,28,33)/b27-17+ IFIOUTUTCDCTJG-WPWMEQJKSA-N CHEMBL1536851 1060735 CCOC(=O)c1c(C)oc2c3ccccc3c(O)c(\C=N\c4ccccn4)c12 InChI=1S/C22H18N2O4/c1-3-27-22(26)18-13(2)28-21-15-9-5-4-8-14(15)20(25)16(19(18)21)12-24-17-10-6-7-11-23-17/h4-12,25H,3H2,1-2H3 QMUUQTWIDFPCBH-UHFFFAOYSA-N CHEMBL1903261 1343832 CCOC(=O)c1c(C)oc2c3ccccc3c(O)c(\C=N\c4ccccn4)c12 InChI=1S/C22H18N2O4/c1-3-27-22(26)18-13(2)28-21-15-9-5-4-8-14(15)20(25)16(19(18)21)12-24-17-10-6-7-11-23-17/h4-12,25H,3H2,1-2H3/b24-12+ QMUUQTWIDFPCBH-WYMPLXKRSA-N CHEMBL526615 629763 CCOC(=O)C1=CN(CC)c2cc(O[C@H]3CCN(C3)C(=O)OC(C)(C)C)ccc2C1=O InChI=1S/C23H30N2O6/c1-6-24-14-18(21(27)29-7-2)20(26)17-9-8-15(12-19(17)24)30-16-10-11-25(13-16)22(28)31-23(3,4)5/h8-9,12,14,16H,6-7,10-11,13H2,1-5H3/t16-/m1/s1 HNQRWYWBWHIOMP-MRXNPFEDSA-N CHEMBL586259 629762 CCOC(=O)C1=CN(CC)c2cc(O[C@H]3CCN(C3)C(=O)OC(C)(C)C)ccc2C1=O InChI=1S/C23H30N2O6/c1-6-24-14-18(21(27)29-7-2)20(26)17-9-8-15(12-19(17)24)30-16-10-11-25(13-16)22(28)31-23(3,4)5/h8-9,12,14,16H,6-7,10-11,13H2,1-5H3/t16-/m0/s1 HNQRWYWBWHIOMP-INIZCTEOSA-N CHEMBL477079 606476 CCOC(=O)Cc1ccc(cc1)C#C[C@@H]2CN3CCC2C[C@H]3CO InChI=1S/C20H25NO3/c1-2-24-20(23)11-16-5-3-15(4-6-16)7-8-18-13-21-10-9-17(18)12-19(21)14-22/h3-6,17-19,22H,2,9-14H2,1H3/t17?,18-,19+/m0/s1 GVLSXTZYHBZMOD-JLMCIHFGSA-N CHEMBL477327 606469 CCOC(=O)Cc1ccc(cc1)C#C[C@@H]2CN3CCC2C[C@H]3CO InChI=1S/C20H25NO3/c1-2-24-20(23)11-16-5-3-15(4-6-16)7-8-18-13-21-10-9-17(18)12-19(21)14-22/h3-6,17-19,22H,2,9-14H2,1H3/t17?,18-,19-/m0/s1 GVLSXTZYHBZMOD-MNNMKWMVSA-N CHEMBL1571971 1095855 CCOC(=O)\C(=C\c1c[nH]c2ccccc12)\C#N InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+ XDRLIASMKGKPDX-JXMROGBWSA-N CHEMBL1577369 1101253 CCOC(=O)\C(=C\c1c[nH]c2ccccc12)\C#N InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3 XDRLIASMKGKPDX-UHFFFAOYSA-N CHEMBL1444126 968010 CCOC(=O)\C=C\CCC\C=C\C(=O)c1ccccc1 InChI=1S/C17H20O3/c1-2-20-17(19)14-10-5-3-4-9-13-16(18)15-11-7-6-8-12-15/h6-14H,2-5H2,1H3/b13-9+,14-10+ NTTCEAGIOVZNDG-UTLPMFLDSA-N CHEMBL1899501 1340072 CCOC(=O)\C=C\CCC\C=C\C(=O)c1ccccc1 InChI=1S/C17H20O3/c1-2-20-17(19)14-10-5-3-4-9-13-16(18)15-11-7-6-8-12-15/h6-14H,2-5H2,1H3 NTTCEAGIOVZNDG-UHFFFAOYSA-N CHEMBL174530 389851 CCOC(=O)[C@H]1OC12CCC3(O)C4Cc5ccc(O)c6OC2[C@@]3(CCN4C)c56 InChI=1S/C21H25NO6/c1-3-26-17(24)16-20(28-16)6-7-21(25)13-10-11-4-5-12(23)15-14(11)19(21,18(20)27-15)8-9-22(13)2/h4-5,13,16,18,23,25H,3,6-10H2,1-2H3/t13?,16-,18?,19-,20?,21?/m0/s1 RUQQPVXMOKJQCG-DGZJCFDISA-N CHEMBL367540 389852 CCOC(=O)[C@H]1OC12CCC3(O)C4Cc5ccc(O)c6OC2[C@@]3(CCN4C)c56 InChI=1S/C21H25NO6/c1-3-26-17(24)16-20(28-16)6-7-21(25)13-10-11-4-5-12(23)15-14(11)19(21,18(20)27-15)8-9-22(13)2/h4-5,13,16,18,23,25H,3,6-10H2,1-2H3/t13?,16-,18?,19+,20?,21?/m1/s1 RUQQPVXMOKJQCG-PGOBBTRTSA-N CHEMBL610611 709143 CCOC(=O)[C@H]1OC12CCC3(O)[C@H]4Cc5ccc(O)c6OC2[C@@]3(CCN4CC7CC7)c56 InChI=1S/C24H29NO6/c1-2-29-20(27)19-23(31-19)7-8-24(28)16-11-14-5-6-15(26)18-17(14)22(24,21(23)30-18)9-10-25(16)12-13-3-4-13/h5-6,13,16,19,21,26,28H,2-4,7-12H2,1H3/t16-,19+,21?,22+,23?,24?/m1/s1 LRXVHEQUQAIGOG-HGGGIZOGSA-N CHEMBL611395 709142 CCOC(=O)[C@H]1OC12CCC3(O)[C@H]4Cc5ccc(O)c6OC2[C@@]3(CCN4CC7CC7)c56 InChI=1S/C24H29NO6/c1-2-29-20(27)19-23(31-19)7-8-24(28)16-11-14-5-6-15(26)18-17(14)22(24,21(23)30-18)9-10-25(16)12-13-3-4-13/h5-6,13,16,19,21,26,28H,2-4,7-12H2,1H3/t16-,19-,21?,22+,23?,24?/m1/s1 LRXVHEQUQAIGOG-LPIMACDJSA-N CHEMBL597603 696380 CCOC(=O)[C@@H]1O[C@H]1C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2 InChI=1S/C20H17BrN4O4/c1-2-28-20(27)17-16(29-17)19(26)25-13-6-7-15-14(9-13)18(23-10-22-15)24-12-5-3-4-11(21)8-12/h3-10,16-17H,2H2,1H3,(H,25,26)(H,22,23,24)/t16-,17-/m0/s1 XFFFZSNTSBIEKR-IRXDYDNUSA-N CHEMBL604508 696379 CCOC(=O)[C@@H]1O[C@H]1C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2 InChI=1S/C20H17BrN4O4/c1-2-28-20(27)17-16(29-17)19(26)25-13-6-7-15-14(9-13)18(23-10-22-15)24-12-5-3-4-11(21)8-12/h3-10,16-17H,2H2,1H3,(H,25,26)(H,22,23,24)/t16-,17-/m1/s1 XFFFZSNTSBIEKR-IAGOWNOFSA-N CHEMBL558531 668210 CCOC(=O)[C@@H](C)N[P@]1(=O)OC[C@@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@@](C)(O)[C@H]2O1 InChI=1S/C15H23N4O8P/c1-4-24-12(20)8(2)18-28(23)25-7-9-11(27-28)15(3,22)13(26-9)19-6-5-10(16)17-14(19)21/h5-6,8-9,11,13,22H,4,7H2,1-3H3,(H,18,23)(H2,16,17,21)/t8-,9+,11+,13+,15+,28-/m0/s1 PKBXMPUAPJFNTK-UNAJFQKHSA-N CHEMBL560807 659267 CCOC(=O)[C@@H](C)N[P@]1(=O)OC[C@@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@@](C)(O)[C@H]2O1 InChI=1S/C15H23N4O8P/c1-4-24-12(20)8(2)18-28(23)25-7-9-11(27-28)15(3,22)13(26-9)19-6-5-10(16)17-14(19)21/h5-6,8-9,11,13,22H,4,7H2,1-3H3,(H,18,23)(H2,16,17,21)/t8-,9+,11+,13+,15+,28+/m0/s1 PKBXMPUAPJFNTK-CEOGFOPRSA-N CHEMBL552121 664007 CCOC(=O)[C@H](C)NP(=O)(OC[C@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3 InChI=1S/C20H26N7O9P/c1-3-33-18(30)12(2)24-37(32,36-13-7-5-4-6-8-13)34-11-20(25-26-22)16(29)15(28)17(35-20)27-10-9-14(21)23-19(27)31/h4-10,12,15-17,28-29H,3,11H2,1-2H3,(H,24,32)(H2,21,23,31)/t12-,15+,16-,17+,20+,37?/m0/s1 XYCSQLBTXWSVMJ-GXHUSMFXSA-N CHEMBL564304 658702 CCOC(=O)[C@H](C)NP(=O)(OC[C@]1(O[C@H]([C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)N=[N+]=[N-])Oc3ccccc3 InChI=1S/C20H26N7O9P/c1-3-33-18(30)12(2)24-37(32,36-13-7-5-4-6-8-13)34-11-20(25-26-22)16(29)15(28)17(35-20)27-10-9-14(21)23-19(27)31/h4-10,12,15-17,28-29H,3,11H2,1-2H3,(H,24,32)(H2,21,23,31)/t12-,15-,16+,17-,20-,37?/m1/s1 XYCSQLBTXWSVMJ-DKSSSDJXSA-N CHEMBL375659 452919 CCOC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3/b19-14+ DNJRNBYZLPKSHV-XMHGGMMESA-N CHEMBL455983 613105 CCOC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3/b19-14- DNJRNBYZLPKSHV-RGEXLXHISA-N CHEMBL1533046 1056930 CCOC(=O)N1CCN(CC1)[N+](=NOc2cc(ON=[N+]([O-])N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H21N9O10/c1-4-32-15(25)19-5-7-20(8-6-19)24(31)17-34-14-10-13(33-16-23(30)18(2)3)11(21(26)27)9-12(14)22(28)29/h9-10H,4-8H2,1-3H3/b23-16-,24-17? JZUPKJDTXUFEIJ-VRGNNICASA-N CHEMBL456318 612495 CCOC(=O)N1CCN(CC1)[N+](=NOc2cc(ON=[N+]([O-])N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H21N9O10/c1-4-32-15(25)19-5-7-20(8-6-19)24(31)17-34-14-10-13(33-16-23(30)18(2)3)11(21(26)27)9-12(14)22(28)29/h9-10H,4-8H2,1-3H3/b23-16-,24-17- JZUPKJDTXUFEIJ-KHFFFTKUSA-N CHEMBL1568629 1092513 CCOC(=O)N1CCN(CC1)[N+](=NOc2cc(ON=[N+]([O-])N(CC)CC)c(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C17H25N9O10/c1-4-21(5-2)25(32)18-35-15-12-16(14(24(30)31)11-13(15)23(28)29)36-19-26(33)22-9-7-20(8-10-22)17(27)34-6-3/h11-12H,4-10H2,1-3H3/b25-18-,26-19? GSRCCBOGHRYJAW-UHGCOJGXSA-N CHEMBL456777 612658 CCOC(=O)N1CCN(CC1)[N+](=NOc2cc(ON=[N+]([O-])N(CC)CC)c(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C17H25N9O10/c1-4-21(5-2)25(32)18-35-15-12-16(14(24(30)31)11-13(15)23(28)29)36-19-26(33)22-9-7-20(8-10-22)17(27)34-6-3/h11-12H,4-10H2,1-3H3/b25-18-,26-19- GSRCCBOGHRYJAW-HSLKWFPPSA-N CHEMBL561715 656642 CCOC(=O)Nc1ccc2c(c1)sc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C20H22N2O6S2/c1-4-28-20(25)21-12-5-7-14-15-8-6-13(10-17(15)29-16(14)9-12)30(26,27)22-18(11(2)3)19(23)24/h5-11,18,22H,4H2,1-3H3,(H,21,25)(H,23,24)/t18-/m0/s1 ZURXLNWQPVEFOH-SFHVURJKSA-N CHEMBL562374 658354 CCOC(=O)Nc1ccc2c(c1)sc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C20H22N2O6S2/c1-4-28-20(25)21-12-5-7-14-15-8-6-13(10-17(15)29-16(14)9-12)30(26,27)22-18(11(2)3)19(23)24/h5-11,18,22H,4H2,1-3H3,(H,21,25)(H,23,24)/t18-/m1/s1 ZURXLNWQPVEFOH-GOSISDBHSA-N CHEMBL107932 279474 CC(=O)N1CCCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C21H35NO2/c1-14(23)22-12-4-5-19-17-7-6-15-13-16(24)8-10-20(15,2)18(17)9-11-21(19,22)3/h15-19,24H,4-13H2,1-3H3/t15-,16+,17?,18?,19?,20-,21-/m0/s1 PAPPHBRFOXAGKW-NBKUEOEISA-N CHEMBL432604 279569 CC(=O)N1CCCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C21H35NO2/c1-14(23)22-12-4-5-19-17-7-6-15-13-16(24)8-10-20(15,2)18(17)9-11-21(19,22)3/h15-19,24H,4-13H2,1-3H3/t15-,16-,17?,18?,19?,20+,21+/m1/s1 PAPPHBRFOXAGKW-IPKOGSBCSA-N CHEMBL1885593 1326164 CC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C12H14N6O7/c1-9(19)14-4-6-15(7-5-14)18(24)13-25-12-3-2-10(16(20)21)8-11(12)17(22)23/h2-3,8H,4-7H2,1H3/b18-13- BTKACELKGPWKRE-AQTBWJFISA-N CHEMBL211651 453218 CC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C12H14N6O7/c1-9(19)14-4-6-15(7-5-14)18(24)13-25-12-3-2-10(16(20)21)8-11(12)17(22)23/h2-3,8H,4-7H2,1H3/b18-13+ BTKACELKGPWKRE-QGOAFFKASA-N CHEMBL1483163 1007047 CC(=O)Nc1ccc(cc1)N=Nc2ccccc2 InChI=1S/C14H13N3O/c1-11(18)15-12-7-9-14(10-8-12)17-16-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,18) WSHHPNYAXLDUTG-UHFFFAOYSA-N CHEMBL311003 233427 CC(=O)Nc1ccc(cc1)N=Nc2ccccc2 InChI=1S/C14H13N3O/c1-11(18)15-12-7-9-14(10-8-12)17-16-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,18)/b17-16+ WSHHPNYAXLDUTG-WUKNDPDISA-N CHEMBL1561871 1085755 CC(=O)Nc1ccc(cc1)S(=O)(=O)\N=C\2/C(=O)c3ccccc3C(=C2N4CCN(Cc5ccccc5)CC4)O InChI=1S/C29H28N4O5S/c1-20(34)30-22-11-13-23(14-12-22)39(37,38)31-26-27(29(36)25-10-6-5-9-24(25)28(26)35)33-17-15-32(16-18-33)19-21-7-3-2-4-8-21/h2-14,36H,15-19H2,1H3,(H,30,34) BHWRNORZODNMMI-UHFFFAOYSA-N CHEMBL1722570 1203301 CC(=O)Nc1ccc(cc1)S(=O)(=O)\N=C\2/C(=O)c3ccccc3C(=C2N4CCN(Cc5ccccc5)CC4)O InChI=1S/C29H28N4O5S/c1-20(34)30-22-11-13-23(14-12-22)39(37,38)31-26-27(29(36)25-10-6-5-9-24(25)28(26)35)33-17-15-32(16-18-33)19-21-7-3-2-4-8-21/h2-14,36H,15-19H2,1H3,(H,30,34)/b31-26- BHWRNORZODNMMI-ZXPTYKNPSA-N CHEMBL1371713 895597 CC(=O)Nc1ccc(\C=C\C(=O)c2ccccc2)cc1 InChI=1S/C17H15NO2/c1-13(19)18-16-10-7-14(8-11-16)9-12-17(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,18,19) MJYUMWOKEJNYEM-UHFFFAOYSA-N CHEMBL227881 477313 CC(=O)Nc1ccc(\C=C\C(=O)c2ccccc2)cc1 InChI=1S/C17H15NO2/c1-13(19)18-16-10-7-14(8-11-16)9-12-17(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,18,19)/b12-9+ MJYUMWOKEJNYEM-FMIVXFBMSA-N CHEMBL1440580 964464 CC(=O)Nc1ccc(\C=N\Nc2ccc(cc2[N+](=O)[O-])C(=O)c3c(C)cc4ccccn34)cc1 InChI=1S/C25H21N5O4/c1-16-13-21-5-3-4-12-29(21)24(16)25(32)19-8-11-22(23(14-19)30(33)34)28-26-15-18-6-9-20(10-7-18)27-17(2)31/h3-15,28H,1-2H3,(H,27,31) JVYNQFWKALGFLL-UHFFFAOYSA-N CHEMBL1883443 1324014 CC(=O)Nc1ccc(\C=N\Nc2ccc(cc2[N+](=O)[O-])C(=O)c3c(C)cc4ccccn34)cc1 InChI=1S/C25H21N5O4/c1-16-13-21-5-3-4-12-29(21)24(16)25(32)19-8-11-22(23(14-19)30(33)34)28-26-15-18-6-9-20(10-7-18)27-17(2)31/h3-15,28H,1-2H3,(H,27,31)/b26-15+ JVYNQFWKALGFLL-CVKSISIWSA-N CHEMBL1617055 1140006 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Br)cc13 InChI=1S/C16H20BrN3O3/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19/h2-3,10,15H,4-9H2,1H3,(H,18,21) RQHOUBVKPVABKV-UHFFFAOYSA-N CHEMBL1907226 1347812 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Br)cc13 InChI=1S/C16H20BrN3O3.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H SVTLSQSGRODOQN-UHFFFAOYSA-N CHEMBL1618646 1141597 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Cl)cc13 InChI=1S/C16H20ClN3O3/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19/h2-3,10,15H,4-9H2,1H3,(H,18,21) YFSLAAWAJOSJRD-UHFFFAOYSA-N CHEMBL1907480 1348066 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Cl)cc13 InChI=1S/C16H20ClN3O3.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H UDWDCCDHBRIVLS-UHFFFAOYSA-N CHEMBL1616216 1139167 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(F)cc13 InChI=1S/C16H20FN3O3/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19/h2-3,10,15H,4-9H2,1H3,(H,18,21) OIBHTPXGRKWQLT-UHFFFAOYSA-N CHEMBL1906800 1347386 CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(F)cc13 InChI=1S/C16H20FN3O3.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H CFSHEGVQMRYEHF-UHFFFAOYSA-N CHEMBL549972 660155 CC(=O)NC[C@@H]1CCCN1C(=O)CN2CCCC[C@H](N\C(=N\C#N)\Nc3ccc4oc(C)cc4c3)C2=O InChI=1S/C26H33N7O4/c1-17-12-19-13-20(8-9-23(19)37-17)30-26(29-16-27)31-22-7-3-4-10-32(25(22)36)15-24(35)33-11-5-6-21(33)14-28-18(2)34/h8-9,12-13,21-22H,3-7,10-11,14-15H2,1-2H3,(H,28,34)(H2,29,30,31)/t21-,22-/m0/s1 SYJAKTNXXAWUQU-VXKWHMMOSA-N CHEMBL550171 660156 CC(=O)NC[C@@H]1CCCN1C(=O)CN2CCCC[C@H](N\C(=N\C#N)\Nc3ccc4oc(C)cc4c3)C2=O InChI=1S/C26H33N7O4/c1-17-12-19-13-20(8-9-23(19)37-17)30-26(29-16-27)31-22-7-3-4-10-32(25(22)36)15-24(35)33-11-5-6-21(33)14-28-18(2)34/h8-9,12-13,21-22H,3-7,10-11,14-15H2,1-2H3,(H,28,34)(H2,29,30,31)/t21-,22+/m1/s1 SYJAKTNXXAWUQU-YADHBBJMSA-N CHEMBL556845 665988 CC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O InChI=1S/C14H20N2O5S/c1-8-5-9(2)13(10(3)6-8)22(20,21)16-12(14(18)19)7-15-11(4)17/h5-6,12,16H,7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1 HQNSTJQXDGMCSA-GFCCVEGCSA-N CHEMBL561996 658876 CC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O InChI=1S/C14H20N2O5S/c1-8-5-9(2)13(10(3)6-8)22(20,21)16-12(14(18)19)7-15-11(4)17/h5-6,12,16H,7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m0/s1 HQNSTJQXDGMCSA-LBPRGKRZSA-N CHEMBL610018 709058 CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C22H28N2O4/c1-12(25)23-15-6-7-22(27)17-10-14-4-5-16(26)19-18(14)21(22,20(15)28-19)8-9-24(17)11-13-2-3-13/h4-5,13,15,17,20,26-27H,2-3,6-11H2,1H3,(H,23,25)/t15-,17-,20+,21+,22-/m1/s1 QNVKCXXNTZQSAE-VSHLJNTCSA-N CHEMBL610275 709063 CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45 InChI=1S/C22H28N2O4/c1-12(25)23-15-6-7-22(27)17-10-14-4-5-16(26)19-18(14)21(22,20(15)28-19)8-9-24(17)11-13-2-3-13/h4-5,13,15,17,20,26-27H,2-3,6-11H2,1H3,(H,23,25)/t15-,17+,20-,21-,22+/m0/s1 QNVKCXXNTZQSAE-JVRYAFQOSA-N CHEMBL539387 655611 CC(=O)N[C@@H]1[C@@H](O)CN[C@H](CO)[C@H](O)[C@@H]1O InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8+,9+/m0/s1 RJAFVDFBXXHCRJ-OFPUPOEVSA-N CHEMBL539389 655622 CC(=O)N[C@@H]1[C@@H](O)CN[C@H](CO)[C@H](O)[C@@H]1O InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6+,7-,8+,9+/m0/s1 RJAFVDFBXXHCRJ-KVEIKIFDSA-N CHEMBL552342 664360 CC(=O)N[C@@H]1[C@@H](O)CN[C@H](CO)[C@H](O)[C@@H]1O InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6+,7-,8-,9-/m1/s1 RJAFVDFBXXHCRJ-ANZWQOBJSA-N CHEMBL538458 667999 CC(=O)N[C@H]1CNC[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1 RGHXJBVAPJFIEQ-RULNZFCNSA-N CHEMBL540725 662651 CC(=O)N[C@H]1CNC[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6+,7-,8-/m1/s1 RGHXJBVAPJFIEQ-ULAWRXDQSA-N CHEMBL554294 661279 CC(=O)N[C@H]1CSc2ccccc2N(CCC(=O)NCc3ccc(cc3)C(=N)N)C1=O.OC(=O)C(F)(F)F InChI=1S/C22H25N5O3S.C2HF3O2/c1-14(28)26-17-13-31-19-5-3-2-4-18(19)27(22(17)30)11-10-20(29)25-12-15-6-8-16(9-7-15)21(23)24;3-2(4,5)1(6)7/h2-9,17H,10-13H2,1H3,(H3,23,24)(H,25,29)(H,26,28);(H,6,7)/t17-;/m0./s1 PZFNDKCNXJWZFR-LMOVPXPDSA-N CHEMBL557884 666580 CC(=O)N[C@H]1CSc2ccccc2N(CCC(=O)NCc3ccc(cc3)C(=N)N)C1=O.OC(=O)C(F)(F)F InChI=1S/C22H25N5O3S.C2HF3O2/c1-14(28)26-17-13-31-19-5-3-2-4-18(19)27(22(17)30)11-10-20(29)25-12-15-6-8-16(9-7-15)21(23)24;3-2(4,5)1(6)7/h2-9,17H,10-13H2,1H3,(H3,23,24)(H,25,29)(H,26,28);(H,6,7)/t17-;/m1./s1 PZFNDKCNXJWZFR-UNTBIKODSA-N CHEMBL561290 655994 CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc3ccc(cc3)C(=N)N)C1=O.OC(=O)C(F)(F)F InChI=1S/C21H23N5O3S.C2HF3O2/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23;3-2(4,5)1(6)7/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27);(H,6,7)/t16-;/m1./s1 PKBQVEXWPHFKQK-PKLMIRHRSA-N CHEMBL561613 659452 CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc3ccc(cc3)C(=N)N)C1=O.OC(=O)C(F)(F)F InChI=1S/C21H23N5O3S.C2HF3O2/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23;3-2(4,5)1(6)7/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27);(H,6,7)/t16-;/m0./s1 PKBQVEXWPHFKQK-NTISSMGPSA-N CHEMBL562093 656012 CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc3ccc(N)nc3C)C1=O.OC(=O)C(F)(F)F InChI=1S/C20H23N5O3S.C2HF3O2/c1-12-14(7-8-18(21)23-12)9-22-19(27)10-25-16-5-3-4-6-17(16)29-11-15(20(25)28)24-13(2)26;3-2(4,5)1(6)7/h3-8,15H,9-11H2,1-2H3,(H2,21,23)(H,22,27)(H,24,26);(H,6,7)/t15-;/m0./s1 ZIVPVUXOXZVTLJ-RSAXXLAASA-N CHEMBL562901 664791 CC(=O)N[C@H]1CSc2ccccc2N(CC(=O)NCc3ccc(N)nc3C)C1=O.OC(=O)C(F)(F)F InChI=1S/C20H23N5O3S.C2HF3O2/c1-12-14(7-8-18(21)23-12)9-22-19(27)10-25-16-5-3-4-6-17(16)29-11-15(20(25)28)24-13(2)26;3-2(4,5)1(6)7/h3-8,15H,9-11H2,1-2H3,(H2,21,23)(H,22,27)(H,24,26);(H,6,7)/t15-;/m1./s1 ZIVPVUXOXZVTLJ-XFULWGLBSA-N CHEMBL607103 709545 CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N InChI=1S/C35H43N11O5/c1-20(47)43-29(15-24-17-39-19-42-24)34(51)46-18-22-8-3-2-7-21(22)14-30(46)33(50)44-27(11-6-12-40-35(37)38)32(49)45-28(31(36)48)13-23-16-41-26-10-5-4-9-25(23)26/h2-5,7-10,16-17,19,27-30,41H,6,11-15,18H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H4,37,38,40)/t27-,28-,29-,30+/m0/s1 DOONUQVQAZPUIE-GCXHJFECSA-N CHEMBL607104 709546 CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N InChI=1S/C35H43N11O5/c1-20(47)43-29(15-24-17-39-19-42-24)34(51)46-18-22-8-3-2-7-21(22)14-30(46)33(50)44-27(11-6-12-40-35(37)38)32(49)45-28(31(36)48)13-23-16-41-26-10-5-4-9-25(23)26/h2-5,7-10,16-17,19,27-30,41H,6,11-15,18H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H4,37,38,40)/t27-,28-,29-,30-/m0/s1 DOONUQVQAZPUIE-KRCBVYEFSA-N CHEMBL1393294 917178 CC(=O)N(\N=C\1/Sc2ccccc2C1=O)c3ccc(C)cc3C InChI=1S/C18H16N2O2S/c1-11-8-9-15(12(2)10-11)20(13(3)21)19-18-17(22)14-6-4-5-7-16(14)23-18/h4-10H,1-3H3 YQXATWOKTUWEGB-UHFFFAOYSA-N CHEMBL1904348 1344919 CC(=O)N(\N=C\1/Sc2ccccc2C1=O)c3ccc(C)cc3C InChI=1S/C18H16N2O2S/c1-11-8-9-15(12(2)10-11)20(13(3)21)19-18-17(22)14-6-4-5-7-16(14)23-18/h4-10H,1-3H3/b19-18- YQXATWOKTUWEGB-HNENSFHCSA-N CHEMBL1794125 1257756 CC(=O)N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1 InChI=1S/C14H17N3O2/c1-9(16-17-10(2)18)11-5-7-13(8-6-11)15-14(19)12-3-4-12/h5-8,12H,3-4H2,1-2H3,(H,15,19)(H,17,18)/b16-9+ GDOSRNDUIMOPBJ-CXUHLZMHSA-N CHEMBL1882902 1323473 CC(=O)N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1 InChI=1S/C14H17N3O2/c1-9(16-17-10(2)18)11-5-7-13(8-6-11)15-14(19)12-3-4-12/h5-8,12H,3-4H2,1-2H3,(H,15,19)(H,17,18) GDOSRNDUIMOPBJ-UHFFFAOYSA-N CHEMBL1872651 1313222 CC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1 InChI=1S/C16H15NO2/c1-13(18)17(19)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12,19H,1H3 RWXNJPBIVZZSQA-UHFFFAOYSA-N CHEMBL298662 176602 CC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1 InChI=1S/C16H15NO2/c1-13(18)17(19)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-12,19H,1H3/b8-7+ RWXNJPBIVZZSQA-BQYQJAHWSA-N CHEMBL310785 224351 CC(=O)O[C@@]12CC[C@@H](OC[C@H]3CC(=C)C(=O)O3)[C@H]4Oc5c(O)ccc6C[C@H]1N(CC7CC7)CC[C@]24c56 InChI=1S/C28H33NO7/c1-15-11-19(34-26(15)32)14-33-21-7-8-28(36-16(2)30)22-12-18-5-6-20(31)24-23(18)27(28,25(21)35-24)9-10-29(22)13-17-3-4-17/h5-6,17,19,21-22,25,31H,1,3-4,7-14H2,2H3/t19-,21+,22+,25-,27-,28+/m0/s1 YGMJUEYNRVHCAT-OOXKPLBXSA-N CHEMBL78932 224352 CC(=O)O[C@@]12CC[C@@H](OC[C@H]3CC(=C)C(=O)O3)[C@H]4Oc5c(O)ccc6C[C@H]1N(CC7CC7)CC[C@]24c56 InChI=1S/C28H33NO7/c1-15-11-19(34-26(15)32)14-33-21-7-8-28(36-16(2)30)22-12-18-5-6-20(31)24-23(18)27(28,25(21)35-24)9-10-29(22)13-17-3-4-17/h5-6,17,19,21-22,25,31H,1,3-4,7-14H2,2H3/t19-,21-,22-,25+,27+,28-/m1/s1 YGMJUEYNRVHCAT-WZWNCYKESA-N CHEMBL563258 667021 CC(=O)OC[C@]12CC\C=C(/C)\CC\C=C(/C)\C[C@](O)(O1)[C@H]3C[C@H]2OC(=O)C3=C InChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19-,21+,22+/m1/s1 KMXSIXIXRFATQL-GNVODJQISA-N CHEMBL563806 659930 CC(=O)OC[C@]12CC\C=C(/C)\CC\C=C(/C)\C[C@](O)(O1)[C@H]3C[C@H]2OC(=O)C3=C InChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19-,21-,22+/m1/s1 KMXSIXIXRFATQL-CDLRVAAGSA-N CHEMBL489209 599822 CC(=O)OC[C@@H]1OC[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-/m1/s1 ULWHEXUWXLOVPV-ZOBORPQBSA-N CHEMBL490223 599764 CC(=O)OC[C@@H]1OC[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1 ULWHEXUWXLOVPV-XJFOESAGSA-N CHEMBL1326524 850408 CC(=O)OC[C@H]1O[C@H](C\C=N\OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(=O)C InChI=1S/C21H31NO11/c1-11(23)27-10-16-15(29-12(2)24)6-5-13(30-16)7-8-22-28-9-14(25)18-17(26)19-20(31-18)33-21(3,4)32-19/h5-6,8,13-20,25-26H,7,9-10H2,1-4H3/t13-,14+,15-,16+,17-,18+,19+,20+/m0/s1 JKTOIRNXHNUEEU-ZHHSRHCRSA-N CHEMBL1873212 1313783 CC(=O)OC[C@H]1O[C@H](C\C=N\OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C=C[C@@H]1OC(=O)C InChI=1S/C21H31NO11/c1-11(23)27-10-16-15(29-12(2)24)6-5-13(30-16)7-8-22-28-9-14(25)18-17(26)19-20(31-18)33-21(3,4)32-19/h5-6,8,13-20,25-26H,7,9-10H2,1-4H3/b22-8+/t13-,14+,15-,16+,17-,18+,19+,20+/m0/s1 JKTOIRNXHNUEEU-HTYURNGOSA-N CHEMBL563534 664214 CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C25H26N2O13/c1-11(28)35-10-18-19(36-12(2)29)20(37-13(3)30)21(38-14(4)31)24(40-18)39-16-7-5-15(6-8-16)9-17-22(32)26-25(34)27-23(17)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,34)/t18-,19-,20+,21-,24-/m1/s1 OUIKYOJILBXVGO-XQWURTRYSA-N CHEMBL564337 658888 CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C25H26N2O13/c1-11(28)35-10-18-19(36-12(2)29)20(37-13(3)30)21(38-14(4)31)24(40-18)39-16-7-5-15(6-8-16)9-17-22(32)26-25(34)27-23(17)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,34)/t18-,19-,20-,21-,24-/m1/s1 OUIKYOJILBXVGO-UNNUSUAFSA-N CHEMBL558254 666021 CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C25H26N2O12S/c1-11(28)34-10-18-19(35-12(2)29)20(36-13(3)30)21(37-14(4)31)24(39-18)38-16-7-5-15(6-8-16)9-17-22(32)26-25(40)27-23(17)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,40)/t18-,19-,20+,21-,24-/m1/s1 OKOPBOCRDQPOGO-XQWURTRYSA-N CHEMBL564949 655457 CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C InChI=1S/C25H26N2O12S/c1-11(28)34-10-18-19(35-12(2)29)20(36-13(3)30)21(37-14(4)31)24(39-18)38-16-7-5-15(6-8-16)9-17-22(32)26-25(40)27-23(17)33/h5-9,18-21,24H,10H2,1-4H3,(H2,26,27,32,33,40)/t18-,19-,20-,21-,24-/m1/s1 OKOPBOCRDQPOGO-UNNUSUAFSA-N CHEMBL554318 654246 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C39H36N2O5/c1-26(42)45-24-31(22-27-11-3-2-4-12-27)40-38(43)37(23-28-19-20-29-13-5-6-14-30(29)21-28)41-39(44)46-25-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h2-21,31,36-37H,22-25H2,1H3,(H,40,43)(H,41,44)/t31-,37+/m1/s1 WFPQZPPUQXPSFF-XLNFBEDTSA-N CHEMBL554319 654247 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C39H36N2O5/c1-26(42)45-24-31(22-27-11-3-2-4-12-27)40-38(43)37(23-28-19-20-29-13-5-6-14-30(29)21-28)41-39(44)46-25-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h2-21,31,36-37H,22-25H2,1H3,(H,40,43)(H,41,44)/t31-,37-/m0/s1 WFPQZPPUQXPSFF-WOGQQFDQSA-N CHEMBL538183 663047 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C35H34N2O5/c1-24(38)41-22-27(20-25-12-4-2-5-13-25)36-34(39)33(21-26-14-6-3-7-15-26)37-35(40)42-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-23H2,1H3,(H,36,39)(H,37,40)/t27-,33-/m0/s1 DVPKYZOLIZYFOE-CMVGPNDKSA-N CHEMBL552751 657721 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C35H34N2O5/c1-24(38)41-22-27(20-25-12-4-2-5-13-25)36-34(39)33(21-26-14-6-3-7-15-26)37-35(40)42-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,27,32-33H,20-23H2,1H3,(H,36,39)(H,37,40)/t27-,33+/m1/s1 DVPKYZOLIZYFOE-SYBRLPANSA-N CHEMBL550420 661305 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3 InChI=1S/C28H30N2O5/c1-21(31)34-20-25(17-22-11-5-2-6-12-22)29-27(32)26(18-23-13-7-3-8-14-23)30-28(33)35-19-24-15-9-4-10-16-24/h2-16,25-26H,17-20H2,1H3,(H,29,32)(H,30,33)/t25-,26-/m0/s1 GEXFOCBLMNLCEZ-UIOOFZCWSA-N CHEMBL552356 664798 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3 InChI=1S/C28H30N2O5/c1-21(31)34-20-25(17-22-11-5-2-6-12-22)29-27(32)26(18-23-13-7-3-8-14-23)30-28(33)35-19-24-15-9-4-10-16-24/h2-16,25-26H,17-20H2,1H3,(H,29,32)(H,30,33)/t25-,26+/m1/s1 GEXFOCBLMNLCEZ-FTJBHMTQSA-N CHEMBL558870 666605 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C InChI=1S/C25H32N2O5/c1-18(28)31-17-21(15-19-11-7-5-8-12-19)26-23(29)22(16-20-13-9-6-10-14-20)27-24(30)32-25(2,3)4/h5-14,21-22H,15-17H2,1-4H3,(H,26,29)(H,27,30)/t21-,22+/m1/s1 DDNABHAQYYBVSZ-YADHBBJMSA-N CHEMBL564442 666606 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C InChI=1S/C25H32N2O5/c1-18(28)31-17-21(15-19-11-7-5-8-12-19)26-23(29)22(16-20-13-9-6-10-14-20)27-24(30)32-25(2,3)4/h5-14,21-22H,15-17H2,1-4H3,(H,26,29)(H,27,30)/t21-,22-/m0/s1 DDNABHAQYYBVSZ-VXKWHMMOSA-N CHEMBL538182 663045 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C35H34N2O6/c1-23(38)42-21-26(19-24-9-3-2-4-10-24)36-34(40)33(20-25-15-17-27(39)18-16-25)37-35(41)43-22-32-30-13-7-5-11-28(30)29-12-6-8-14-31(29)32/h2-18,26,32-33,39H,19-22H2,1H3,(H,36,40)(H,37,41)/t26-,33+/m1/s1 HJAHSPZEGNULCK-NYFMKLKXSA-N CHEMBL538611 654248 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C35H34N2O6/c1-23(38)42-21-26(19-24-9-3-2-4-10-24)36-34(40)33(20-25-15-17-27(39)18-16-25)37-35(41)43-22-32-30-13-7-5-11-28(30)29-12-6-8-14-31(29)32/h2-18,26,32-33,39H,19-22H2,1H3,(H,36,40)(H,37,41)/t26-,33-/m0/s1 HJAHSPZEGNULCK-UBOZLPQGSA-N CHEMBL552700 663046 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C39H42N2O6/c1-26(42)45-24-29(22-27-12-6-5-7-13-27)40-37(43)36(23-28-18-20-30(21-19-28)47-39(2,3)4)41-38(44)46-25-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35/h5-21,29,35-36H,22-25H2,1-4H3,(H,40,43)(H,41,44)/t29-,36-/m0/s1 HIYYVBHKGZVKPF-IVUOSGLUSA-N CHEMBL556542 666597 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)OCC3c4ccccc4c5ccccc35 InChI=1S/C39H42N2O6/c1-26(42)45-24-29(22-27-12-6-5-7-13-27)40-37(43)36(23-28-18-20-30(21-19-28)47-39(2,3)4)41-38(44)46-25-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35/h5-21,29,35-36H,22-25H2,1-4H3,(H,40,43)(H,41,44)/t29-,36+/m1/s1 HIYYVBHKGZVKPF-ZADIWHOSSA-N CHEMBL552699 663044 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2cn(cn2)C(c3ccccc3)(c4ccccc4)c5ccccc5)NC(=O)OCC6c7ccccc7c8ccccc68 InChI=1S/C51H46N4O5/c1-36(56)59-33-42(30-37-18-6-2-7-19-37)53-49(57)48(54-50(58)60-34-47-45-28-16-14-26-43(45)44-27-15-17-29-46(44)47)31-41-32-55(35-52-41)51(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-29,32,35,42,47-48H,30-31,33-34H2,1H3,(H,53,57)(H,54,58)/t42-,48-/m0/s1 BUHFSLURJCBLKC-OKAUKWFNSA-N CHEMBL557754 661296 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2cn(cn2)C(c3ccccc3)(c4ccccc4)c5ccccc5)NC(=O)OCC6c7ccccc7c8ccccc68 InChI=1S/C51H46N4O5/c1-36(56)59-33-42(30-37-18-6-2-7-19-37)53-49(57)48(54-50(58)60-34-47-45-28-16-14-26-43(45)44-27-15-17-29-46(44)47)31-41-32-55(35-52-41)51(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-29,32,35,42,47-48H,30-31,33-34H2,1H3,(H,53,57)(H,54,58)/t42-,48+/m1/s1 BUHFSLURJCBLKC-LUCIEEKYSA-N CHEMBL541177 656020 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C37H35N3O5/c1-24(41)44-22-27(19-25-11-3-2-4-12-25)39-36(42)35(20-26-21-38-34-18-10-9-13-28(26)34)40-37(43)45-23-33-31-16-7-5-14-29(31)30-15-6-8-17-32(30)33/h2-18,21,27,33,35,38H,19-20,22-23H2,1H3,(H,39,42)(H,40,43)/t27-,35+/m1/s1 YWJVIGJEUTYWGL-URNDWHGUSA-N CHEMBL541178 656021 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C37H35N3O5/c1-24(41)44-22-27(19-25-11-3-2-4-12-25)39-36(42)35(20-26-21-38-34-18-10-9-13-28(26)34)40-37(43)45-23-33-31-16-7-5-14-29(31)30-15-6-8-17-32(30)33/h2-18,21,27,33,35,38H,19-20,22-23H2,1H3,(H,39,42)(H,40,43)/t27-,35-/m0/s1 YWJVIGJEUTYWGL-UXCMTWRGSA-N CHEMBL558670 666598 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2 InChI=1S/C20H24N2O3/c1-15(23)25-14-18(12-16-8-4-2-5-9-16)22-20(24)19(21)13-17-10-6-3-7-11-17/h2-11,18-19H,12-14,21H2,1H3,(H,22,24)/t18-,19+/m1/s1 YXEJQPFFXDOKCX-MOPGFXCFSA-N CHEMBL559428 659482 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2 InChI=1S/C20H24N2O3/c1-15(23)25-14-18(12-16-8-4-2-5-9-16)22-20(24)19(21)13-17-10-6-3-7-11-17/h2-11,18-19H,12-14,21H2,1H3,(H,22,24)/t18-,19-/m0/s1 YXEJQPFFXDOKCX-OALUTQOASA-N CHEMBL550212 661298 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccc(O)cc2 InChI=1S/C20H24N2O4/c1-14(23)26-13-17(11-15-5-3-2-4-6-15)22-20(25)19(21)12-16-7-9-18(24)10-8-16/h2-10,17,19,24H,11-13,21H2,1H3,(H,22,25)/t17-,19-/m0/s1 SSVQWLGTGLUHIP-HKUYNNGSSA-N CHEMBL569834 661297 CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccc(O)cc2 InChI=1S/C20H24N2O4/c1-14(23)26-13-17(11-15-5-3-2-4-6-15)22-20(25)19(21)12-16-7-9-18(24)10-8-16/h2-10,17,19,24H,11-13,21H2,1H3,(H,22,25)/t17-,19+/m1/s1 SSVQWLGTGLUHIP-MJGOQNOKSA-N CHEMBL292670 623781 CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C40H37Cl2N5O11/c1-19(48)54-18-30(55-20(2)49)34(56-21(3)50)35(57-22(4)51)36(58-23(5)52)38-45-46-40-44-37-32(39(53)47(38)40)31(25-11-15-28(42)16-12-25)29-8-6-7-26(33(29)43-37)17-24-9-13-27(41)14-10-24/h9-17,30,34-36H,6-8,18H2,1-5H3,(H,43,44,46)/b26-17+/t30-,34+,35+,36-/m1/s1 UOIKZJDPLPJPPY-KCBBUDIVSA-N CHEMBL501560 623782 CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C40H37Cl2N5O11/c1-19(48)54-18-30(55-20(2)49)34(56-21(3)50)35(57-22(4)51)36(58-23(5)52)38-45-46-40-44-37-32(39(53)47(38)40)31(25-11-15-28(42)16-12-25)29-8-6-7-26(33(29)43-37)17-24-9-13-27(41)14-10-24/h9-17,30,34-36H,6-8,18H2,1-5H3,(H,43,44,46)/b26-17+/t30-,34-,35-,36-/m1/s1 UOIKZJDPLPJPPY-RKQWVBNNSA-N CHEMBL450275 623785 CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)\C=N\NC1=Nc2nc3\C(=C\c4ccc(Cl)cc4)\CCCc3c(c5ccc(Cl)cc5)c2C(=O)N1OC(=O)C InChI=1S/C39H37Cl2N5O11/c1-20(47)53-19-32(55-22(3)49)36(56-23(4)50)31(54-21(2)48)18-42-45-39-44-37-34(38(52)46(39)57-24(5)51)33(26-11-15-29(41)16-12-26)30-8-6-7-27(35(30)43-37)17-25-9-13-28(40)14-10-25/h9-18,31-32,36H,6-8,19H2,1-5H3,(H,43,44,45)/b27-17+,42-18+/t31-,32-,36+/m1/s1 LOCHCBSFZPBZGA-RCLBETTFSA-N CHEMBL498843 623786 CC(=O)OC[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)\C=N\NC1=Nc2nc3\C(=C\c4ccc(Cl)cc4)\CCCc3c(c5ccc(Cl)cc5)c2C(=O)N1OC(=O)C InChI=1S/C39H37Cl2N5O11/c1-20(47)53-19-32(55-22(3)49)36(56-23(4)50)31(54-21(2)48)18-42-45-39-44-37-34(38(52)46(39)57-24(5)51)33(26-11-15-29(41)16-12-26)30-8-6-7-27(35(30)43-37)17-25-9-13-28(40)14-10-25/h9-18,31-32,36H,6-8,19H2,1-5H3,(H,43,44,45)/b27-17+,42-18+/t31-,32+,36-/m0/s1 LOCHCBSFZPBZGA-SDVOKZPISA-N CHEMBL1213002 784841 CC(=O)O[C@H]1C\C(=C\CC\C(=C/CC[C@@](C)(O)[C@@H]2C[C@H]1C(=C)C(=O)O2)\C)\C InChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19(26-17(4)23)18-13-20(27-21(24)16(18)3)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10-,15-9+/t18-,19-,20-,22+/m0/s1 WMGWWFHPPNGBBT-KRDXZWTKSA-N CHEMBL523448 584199 CC(=O)O[C@H]1C\C(=C\CC\C(=C/CC[C@@](C)(O)[C@@H]2C[C@H]1C(=C)C(=O)O2)\C)\C InChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19(26-17(4)23)18-13-20(27-21(24)16(18)3)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19-,20-,22+/m0/s1 WMGWWFHPPNGBBT-HFQSPVEWSA-N CHEMBL606715 709409 CC(=O)O[C@@H]1CCCN2[C@H]1CC(=O)[C@H](N3C=Nc4ccccc4C3=O)C2(C)C InChI=1S/C21H25N3O4/c1-13(25)28-18-9-6-10-24-16(18)11-17(26)19(21(24,2)3)23-12-22-15-8-5-4-7-14(15)20(23)27/h4-5,7-8,12,16,18-19H,6,9-11H2,1-3H3/t16-,18-,19+/m0/s1 GVBUYPLGEBOUCO-YTQUADARSA-N CHEMBL606827 709416 CC(=O)O[C@@H]1CCCN2[C@H]1CC(=O)[C@H](N3C=Nc4ccccc4C3=O)C2(C)C InChI=1S/C21H25N3O4/c1-13(25)28-18-9-6-10-24-16(18)11-17(26)19(21(24,2)3)23-12-22-15-8-5-4-7-14(15)20(23)27/h4-5,7-8,12,16,18-19H,6,9-11H2,1-3H3/t16-,18+,19+/m1/s1 GVBUYPLGEBOUCO-NEWSRXKRSA-N CHEMBL560901 656346 CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]13[C@@H](O)C4=C InChI=1S/C22H34O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-23)17(21)10-18(26-14(2)24)22(16,11-15)19(13)25/h15-19,23,25H,1,5-12H2,2-4H3/t15-,16+,17+,18+,19+,20-,21+,22-/m1/s1 MMPSMJLFQSNILL-ADQBLBDGSA-N CHEMBL561302 656356 CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]13[C@@H](O)C4=C InChI=1S/C22H34O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-23)17(21)10-18(26-14(2)24)22(16,11-15)19(13)25/h15-19,23,25H,1,5-12H2,2-4H3/t15-,16+,17+,18+,19-,20-,21+,22-/m1/s1 MMPSMJLFQSNILL-FRJAELHCSA-N CHEMBL444209 613353 CC(=O)O[C@@H]1[C@H](Cn2cc(COC(=O)c3cccc(c3)C(=O)OCc4cn(C[C@H]5O[C@@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]5OC(=O)C)C6=CC(=O)c7ccccc7C6=O)nn4)nn2)O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)C8=CC(=O)c9ccccc9C8=O InChI=1S/C58H52N6O22/c1-27(65)79-51-45(85-49(53(81-29(3)67)55(51)83-31(5)69)41-19-43(71)37-14-7-9-16-39(37)47(41)73)23-63-21-35(59-61-63)25-77-57(75)33-12-11-13-34(18-33)58(76)78-26-36-22-64(62-60-36)24-46-52(80-28(2)66)56(84-32(6)70)54(82-30(4)68)50(86-46)42-20-44(72)38-15-8-10-17-40(38)48(42)74/h7-22,45-46,49-56H,23-26H2,1-6H3/t45-,46-,49+,50+,51-,52-,53+,54+,55+,56+/m1/s1 LPDKLTICJBUMOO-AJQGHGTHSA-N CHEMBL501522 613354 CC(=O)O[C@@H]1[C@H](Cn2cc(COC(=O)c3cccc(c3)C(=O)OCc4cn(C[C@H]5O[C@@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]5OC(=O)C)C6=CC(=O)c7ccccc7C6=O)nn4)nn2)O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)C8=CC(=O)c9ccccc9C8=O InChI=1S/C58H52N6O22/c1-27(65)79-51-45(85-49(53(81-29(3)67)55(51)83-31(5)69)41-19-43(71)37-14-7-9-16-39(37)47(41)73)23-63-21-35(59-61-63)25-77-57(75)33-12-11-13-34(18-33)58(76)78-26-36-22-64(62-60-36)24-46-52(80-28(2)66)56(84-32(6)70)54(82-30(4)68)50(86-46)42-20-44(72)38-15-8-10-17-40(38)48(42)74/h7-22,45-46,49-56H,23-26H2,1-6H3/t45-,46-,49+,50+,51+,52+,53+,54+,55+,56+/m1/s1 LPDKLTICJBUMOO-UXAVHQBLSA-N CHEMBL608828 708724 CC(=O)O[C@@H]1CN2CCC1CC2 InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/t9-/m1/s1 WRJPSSPFHGNBMG-SECBINFHSA-N CHEMBL612034 708723 CC(=O)O[C@@H]1CN2CCC1CC2 InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/t9-/m0/s1 WRJPSSPFHGNBMG-VIFPVBQESA-N CHEMBL1200560 774511 CC(=O)O.NC(=N)N\N=C\c1c(Cl)cccc1Cl InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+; MCSPBPXATWBACD-GAYQJXMFSA-N CHEMBL1876448 1317019 CC(=O)O.NC(=N)N\N=C\c1c(Cl)cccc1Cl InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4) MCSPBPXATWBACD-UHFFFAOYSA-N CHEMBL1201929 775880 CC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)C)OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C6H12N2.2C2H2O4.2C2H4O2.Pt/c7-5-3-1-2-4-6(5)8;2*3-1(4)2(5)6;2*1-2(3)4;/h5-8H,1-4H2;2*(H,3,4)(H,5,6);2*1H3,(H,3,4);/q-2;;;;;+5/p-3/t5-,6-;;;;;/m1...../s1 NTJFNWJKHJHDQE-RQDPQJJXSA-K CHEMBL1201930 775881 CC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)C)OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C6H12N2.2C2H2O4.2C2H4O2.Pt/c7-5-3-1-2-4-6(5)8;2*3-1(4)2(5)6;2*1-2(3)4;/h5-8H,1-4H2;2*(H,3,4)(H,5,6);2*1H3,(H,3,4);/q-2;;;;;+5/p-3/t5-,6-;;;;;/m0...../s1 NTJFNWJKHJHDQE-LOAWPBJCSA-K CHEMBL1732406 1213137 CCOP(=O)(Nc1ccc2c3ccccc3\C(=N\NC(=S)N)\c2c1)OCC InChI=1S/C18H21N4O3PS/c1-3-24-26(23,25-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(16(14)11-12)20-21-18(19)27/h5-11H,3-4H2,1-2H3,(H,22,23)(H3,19,21,27) SVLUVZOAZMQSLH-UHFFFAOYSA-N CHEMBL220517 469513 CCOP(=O)(Nc1ccc2c3ccccc3\C(=N\NC(=S)N)\c2c1)OCC InChI=1S/C18H21N4O3PS/c1-3-24-26(23,25-4-2)22-12-9-10-14-13-7-5-6-8-15(13)17(16(14)11-12)20-21-18(19)27/h5-11H,3-4H2,1-2H3,(H,22,23)(H3,19,21,27)/b20-17- SVLUVZOAZMQSLH-JZJYNLBNSA-N CHEMBL574159 670912 CC[S+]([O-])c1ccc(cc1)c2coc3ccc(cc23)c4oc(C)cc4 InChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3 NCGGCRHITOMNJS-UHFFFAOYSA-N CHEMBL574613 670878 CC[S+]([O-])c1ccc(cc1)c2coc3ccc(cc23)c4oc(C)cc4 InChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3/t25-/m0/s1 NCGGCRHITOMNJS-VWLOTQADSA-N CHEMBL552350 664621 CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2[C@@H]4CCCN4C(=O)C)c5ccccn5)cc1 InChI=1S/C26H26N4O4S/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)/t24-/m1/s1 YKLHMCDLIZAOMC-XMMPIXPASA-N CHEMBL562010 659293 CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2[C@@H]4CCCN4C(=O)C)c5ccccn5)cc1 InChI=1S/C26H26N4O4S/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)/t24-/m0/s1 YKLHMCDLIZAOMC-DEOSSOPVSA-N CHEMBL1346771 870655 CCS(=O)(=O)c1ccc(OC)c(c1)N=Nc2ccc(O)c3ncccc23 InChI=1S/C18H17N3O4S/c1-3-26(23,24)12-6-9-17(25-2)15(11-12)21-20-14-7-8-16(22)18-13(14)5-4-10-19-18/h4-11,22H,3H2,1-2H3 FGANNBMGTBZWGA-UHFFFAOYSA-N CHEMBL602713 689228 CCS(=O)(=O)c1ccc(OC)c(c1)N=Nc2ccc(O)c3ncccc23 InChI=1S/C18H17N3O4S/c1-3-26(23,24)12-6-9-17(25-2)15(11-12)21-20-14-7-8-16(22)18-13(14)5-4-10-19-18/h4-11,22H,3H2,1-2H3/b21-20+ FGANNBMGTBZWGA-QZQOTICOSA-N CHEMBL1318947 842831 Clc1ccc2c(N\N=C\c3ccc(Br)cc3)ccnc2c1 InChI=1S/C16H11BrClN3/c17-12-3-1-11(2-4-12)10-20-21-15-7-8-19-16-9-13(18)5-6-14(15)16/h1-10H,(H,19,21) AIFWTMNQUGHJCM-UHFFFAOYSA-N CHEMBL570400 681178 Clc1ccc2c(N\N=C\c3ccc(Br)cc3)ccnc2c1 InChI=1S/C16H11BrClN3/c17-12-3-1-11(2-4-12)10-20-21-15-7-8-19-16-9-13(18)5-6-14(15)16/h1-10H,(H,19,21)/b20-10+ AIFWTMNQUGHJCM-KEBDBYFISA-N CHEMBL1424338 948222 Clc1ccc2c(N\N=C\c3cccc(Br)c3)ccnc2c1 InChI=1S/C16H11BrClN3/c17-12-3-1-2-11(8-12)10-20-21-15-6-7-19-16-9-13(18)4-5-14(15)16/h1-10H,(H,19,21) JJTYWBMDLBXULI-UHFFFAOYSA-N CHEMBL577102 681177 Clc1ccc2c(N\N=C\c3cccc(Br)c3)ccnc2c1 InChI=1S/C16H11BrClN3/c17-12-3-1-2-11(8-12)10-20-21-15-6-7-19-16-9-13(18)4-5-14(15)16/h1-10H,(H,19,21)/b20-10+ JJTYWBMDLBXULI-KEBDBYFISA-N CHEMBL1570328 1094212 Clc1ccc2c(N\N=C\c3ccccc3Br)ccnc2c1 InChI=1S/C16H11BrClN3/c17-14-4-2-1-3-11(14)10-20-21-15-7-8-19-16-9-12(18)5-6-13(15)16/h1-10H,(H,19,21) FEIPKKUNQNPRSR-UHFFFAOYSA-N CHEMBL570399 681168 Clc1ccc2c(N\N=C\c3ccccc3Br)ccnc2c1 InChI=1S/C16H11BrClN3/c17-14-4-2-1-3-11(14)10-20-21-15-7-8-19-16-9-12(18)5-6-13(15)16/h1-10H,(H,19,21)/b20-10+ FEIPKKUNQNPRSR-KEBDBYFISA-N CHEMBL377312 447925 Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5nc6ccccc6[nH]5 InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1 MOVBBVMDHIRCTG-LJQANCHMSA-N CHEMBL550071 662973 Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5nc6ccccc6[nH]5 InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m0/s1 MOVBBVMDHIRCTG-IBGZPJMESA-N CHEMBL550355 665532 Clc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccc4 InChI=1S/C19H17ClN2O/c20-13-9-10-16-15(11-13)14-7-4-8-17(18(14)21-16)22-19(23)12-5-2-1-3-6-12/h1-3,5-6,9-11,17,21H,4,7-8H2,(H,22,23)/t17-/m1/s1 QSUWAKQAWZRQOV-QGZVFWFLSA-N CHEMBL553003 663701 Clc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccc4 InChI=1S/C19H17ClN2O/c20-13-9-10-16-15(11-13)14-7-4-8-17(18(14)21-16)22-19(23)12-5-2-1-3-6-12/h1-3,5-6,9-11,17,21H,4,7-8H2,(H,22,23)/t17-/m0/s1 QSUWAKQAWZRQOV-KRWDZBQOSA-N CHEMBL551051 662042 Clc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccn4 InChI=1S/C18H16ClN3O/c19-11-7-8-14-13(10-11)12-4-3-6-15(17(12)21-14)22-18(23)16-5-1-2-9-20-16/h1-2,5,7-10,15,21H,3-4,6H2,(H,22,23)/t15-/m1/s1 WJQBOBGVBBZLJU-OAHLLOKOSA-N CHEMBL564677 656709 Clc1ccc2[nH]c3[C@H](CCCc3c2c1)NC(=O)c4ccccn4 InChI=1S/C18H16ClN3O/c19-11-7-8-14-13(10-11)12-4-3-6-15(17(12)21-14)22-18(23)16-5-1-2-9-20-16/h1-2,5,7-10,15,21H,3-4,6H2,(H,22,23)/t15-/m0/s1 WJQBOBGVBBZLJU-HNNXBMFYSA-N CHEMBL1868938 1309509 Clc1ccccc1\C=C\2/CCc3ccccc3C2=O InChI=1S/C17H13ClO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2 KAJPIDMXCPXRTG-UHFFFAOYSA-N CHEMBL321588 273385 Clc1ccccc1\C=C\2/CCc3ccccc3C2=O InChI=1S/C17H13ClO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2/b14-11+ KAJPIDMXCPXRTG-SDNWHVSQSA-N CHEMBL1720885 1201616 Clc1ccccc1\C=C\C(=O)c2ccccc2 InChI=1S/C15H11ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H IGSYOTSSTZUGIA-UHFFFAOYSA-N CHEMBL474682 561174 Clc1ccccc1\C=C\C(=O)c2ccccc2 InChI=1S/C15H11ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H/b11-10+ IGSYOTSSTZUGIA-ZHACJKMWSA-N CHEMBL1865804 1306375 Clc1ccc(cc1)[C@@H]2C\C=C/CN[C@@H](Cc3ccccc3)C(=O)N2Cc4ccccc4 InChI=1S/C27H27ClN2O/c28-24-16-14-23(15-17-24)26-13-7-8-18-29-25(19-21-9-3-1-4-10-21)27(31)30(26)20-22-11-5-2-6-12-22/h1-12,14-17,25-26,29H,13,18-20H2/b8-7-/t25-,26-/m0/s1 SXRUKDFHOAYOJQ-DEVNVCHMSA-N CHEMBL1887507 1328078 Clc1ccc(cc1)[C@@H]2C\C=C/CN[C@@H](Cc3ccccc3)C(=O)N2Cc4ccccc4 InChI=1S/C27H27ClN2O/c28-24-16-14-23(15-17-24)26-13-7-8-18-29-25(19-21-9-3-1-4-10-21)27(31)30(26)20-22-11-5-2-6-12-22/h1-12,14-17,25-26,29H,13,18-20H2/t25-,26-/m0/s1 SXRUKDFHOAYOJQ-UIOOFZCWSA-N CHEMBL599402 703637 Clc1ccc(cc1)[C@@H](N2CCN(CC2)C(=O)CC(c3ccccc3)c4ccccc4)c5ccccc5 InChI=1S/C32H31ClN2O/c33-29-18-16-28(17-19-29)32(27-14-8-3-9-15-27)35-22-20-34(21-23-35)31(36)24-30(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-19,30,32H,20-24H2/t32-/m1/s1 AOQSRDPSBXFFQW-JGCGQSQUSA-N CHEMBL599403 703638 Clc1ccc(cc1)[C@@H](N2CCN(CC2)C(=O)CC(c3ccccc3)c4ccccc4)c5ccccc5 InChI=1S/C32H31ClN2O/c33-29-18-16-28(17-19-29)32(27-14-8-3-9-15-27)35-22-20-34(21-23-35)31(36)24-30(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-19,30,32H,20-24H2/t32-/m0/s1 AOQSRDPSBXFFQW-YTTGMZPUSA-N CHEMBL555563 662466 Clc1ccc(cc1)[C@H](OC2CN(C2)C(=O)N3CCCCC3)c4cccnc4Cl InChI=1S/C21H23Cl2N3O2/c22-16-8-6-15(7-9-16)19(18-5-4-10-24-20(18)23)28-17-13-26(14-17)21(27)25-11-2-1-3-12-25/h4-10,17,19H,1-3,11-14H2/t19-/m0/s1 QEKKZTBXSULKCC-IBGZPJMESA-N CHEMBL558709 667790 Clc1ccc(cc1)[C@H](OC2CN(C2)C(=O)N3CCCCC3)c4cccnc4Cl InChI=1S/C21H23Cl2N3O2/c22-16-8-6-15(7-9-16)19(18-5-4-10-24-20(18)23)28-17-13-26(14-17)21(27)25-11-2-1-3-12-25/h4-10,17,19H,1-3,11-14H2/t19-/m1/s1 QEKKZTBXSULKCC-LJQANCHMSA-N CHEMBL596784 696667 Clc1ccc(cc1Cl)[C@]23CNC[C@H]2[C@H]3COC4CCC4 InChI=1S/C16H19Cl2NO/c17-14-5-4-10(6-15(14)18)16-9-19-7-12(16)13(16)8-20-11-2-1-3-11/h4-6,11-13,19H,1-3,7-9H2/t12-,13-,16+/m1/s1 YMQUDJCSTPMZTF-IOASZLSFSA-N CHEMBL608430 696665 Clc1ccc(cc1Cl)[C@]23CNC[C@H]2[C@H]3COC4CCC4 InChI=1S/C16H19Cl2NO/c17-14-5-4-10(6-15(14)18)16-9-19-7-12(16)13(16)8-20-11-2-1-3-11/h4-6,11-13,19H,1-3,7-9H2/t12-,13-,16+/m0/s1 YMQUDJCSTPMZTF-HEHGZKQESA-N CHEMBL596987 696668 Clc1ccc(cc1Cl)[C@]23CNC[C@H]2[C@H]3COC4CCCC4 InChI=1S/C17H21Cl2NO/c18-15-6-5-11(7-16(15)19)17-10-20-8-13(17)14(17)9-21-12-3-1-2-4-12/h5-7,12-14,20H,1-4,8-10H2/t13-,14-,17+/m0/s1 ONSLZFSSJGOMSK-GRDNDAEWSA-N CHEMBL596989 696731 Clc1ccc(cc1Cl)[C@]23CNC[C@H]2[C@H]3COC4CCCC4 InChI=1S/C17H21Cl2NO/c18-15-6-5-11(7-16(15)19)17-10-20-8-13(17)14(17)9-21-12-3-1-2-4-12/h5-7,12-14,20H,1-4,8-10H2/t13-,14-,17+/m1/s1 ONSLZFSSJGOMSK-CPUCHLNUSA-N CHEMBL599639 696474 Clc1ccc(cc1Cl)[C@@]23CNC[C@H]2[C@H]3COCC4CC4 InChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13-,16+/m0/s1 ORUPHFRKUPILCN-HEHGZKQESA-N CHEMBL607871 696541 Clc1ccc(cc1Cl)[C@@]23CNC[C@H]2[C@H]3COCC4CC4 InChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13+,16+/m0/s1 ORUPHFRKUPILCN-WOSRLPQWSA-N CHEMBL610795 696475 Clc1ccc(cc1Cl)[C@@]23CNC[C@H]2[C@H]3COCC4CC4 InChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13-,16+/m1/s1 ORUPHFRKUPILCN-IOASZLSFSA-N CHEMBL1213682 785528 Clc1ccc(cc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H17Cl2N3/c16-12-7-6-11(10-13(12)17)18-19-14-4-3-9-20-8-2-1-5-15(14)20/h6-7,10H,1-5,8-9H2/b19-18+ QLCAAORXPZPACG-VHEBQXMUSA-N CHEMBL448446 591941 Clc1ccc(cc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H17Cl2N3/c16-12-7-6-11(10-13(12)17)18-19-14-4-3-9-20-8-2-1-5-15(14)20/h6-7,10H,1-5,8-9H2/b19-18- QLCAAORXPZPACG-HNENSFHCSA-N CHEMBL1214813 786670 Clc1ccc(cc1Cl)N=NC2=C3CCCN3CCC2 InChI=1S/C14H15Cl2N3/c15-11-6-5-10(9-12(11)16)17-18-13-3-1-7-19-8-2-4-14(13)19/h5-6,9H,1-4,7-8H2/b18-17+ YAFQHNJSFXNIGF-ISLYRVAYSA-N CHEMBL478859 590856 Clc1ccc(cc1Cl)N=NC2=C3CCCN3CCC2 InChI=1S/C14H15Cl2N3/c15-11-6-5-10(9-12(11)16)17-18-13-3-1-7-19-8-2-4-14(13)19/h5-6,9H,1-4,7-8H2/b18-17- YAFQHNJSFXNIGF-ZCXUNETKSA-N CHEMBL1698172 1178903 Clc1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10ClN3O/c14-12-4-2-1-3-11(12)9-16-17-13(18)10-5-7-15-8-6-10/h1-9H,(H,17,18) BHNPCKGCEVFCOP-UHFFFAOYSA-N CHEMBL489152 594976 Clc1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10ClN3O/c14-12-4-2-1-3-11(12)9-16-17-13(18)10-5-7-15-8-6-10/h1-9H,(H,17,18)/b16-9+ BHNPCKGCEVFCOP-CXUHLZMHSA-N CHEMBL1585037 1108921 Clc1cccc(c1)C(=O)Nc2ccc(cc2)N=Nc3ccccc3 InChI=1S/C19H14ClN3O/c20-15-6-4-5-14(13-15)19(24)21-16-9-11-18(12-10-16)23-22-17-7-2-1-3-8-17/h1-13H,(H,21,24) BVHXJXQDOFAUQY-UHFFFAOYSA-N CHEMBL566920 677175 Clc1cccc(c1)C(=O)Nc2ccc(cc2)N=Nc3ccccc3 InChI=1S/C19H14ClN3O/c20-15-6-4-5-14(13-15)19(24)21-16-9-11-18(12-10-16)23-22-17-7-2-1-3-8-17/h1-13H,(H,21,24)/b23-22+ BVHXJXQDOFAUQY-GHVJWSGMSA-N CHEMBL1214607 786462 Clc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17+ IBMQVYYMUOHGBO-ISLYRVAYSA-N CHEMBL490061 591999 Clc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17- IBMQVYYMUOHGBO-ZCXUNETKSA-N CHEMBL1214606 786461 Clc1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-5-3-6-13(11-12)17-18-14-7-4-10-19-9-2-1-8-15(14)19/h3,5-6,11H,1-2,4,7-10H2/b18-17+ WJYIYPSGIYUINB-ISLYRVAYSA-N CHEMBL445306 591998 Clc1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-5-3-6-13(11-12)17-18-14-7-4-10-19-9-2-1-8-15(14)19/h3,5-6,11H,1-2,4,7-10H2/b18-17- WJYIYPSGIYUINB-ZCXUNETKSA-N CHEMBL1214605 786460 Clc1ccccc1N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-6-1-2-7-13(12)17-18-14-8-5-11-19-10-4-3-9-15(14)19/h1-2,6-7H,3-5,8-11H2/b18-17+ CVRXRYIQHFIJTI-ISLYRVAYSA-N CHEMBL490761 591939 Clc1ccccc1N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18ClN3/c16-12-6-1-2-7-13(12)17-18-14-8-5-11-19-10-4-3-9-15(14)19/h1-2,6-7H,3-5,8-11H2/b18-17- CVRXRYIQHFIJTI-ZCXUNETKSA-N CHEMBL1214811 786668 Clc1ccc(cc1)N=NC2=C3CCCN3CCC2 InChI=1S/C14H16ClN3/c15-11-5-7-12(8-6-11)16-17-13-3-1-9-18-10-2-4-14(13)18/h5-8H,1-4,9-10H2/b17-16+ IRGOLHKFGJXJDL-WUKNDPDISA-N CHEMBL489169 592009 Clc1ccc(cc1)N=NC2=C3CCCN3CCC2 InChI=1S/C14H16ClN3/c15-11-5-7-12(8-6-11)16-17-13-3-1-9-18-10-2-4-14(13)18/h5-8H,1-4,9-10H2/b17-16- IRGOLHKFGJXJDL-MSUUIHNZSA-N CHEMBL448971 577614 Clc1ccccc1O[C@H]2CCN(C2)S(=O)(=O)c3ccc4CCNCCc4c3 InChI=1S/C20H23ClN2O3S/c21-19-3-1-2-4-20(19)26-17-9-12-23(14-17)27(24,25)18-6-5-15-7-10-22-11-8-16(15)13-18/h1-6,13,17,22H,7-12,14H2/t17-/m1/s1 ZKXGFMNPUCAFKG-QGZVFWFLSA-N CHEMBL492557 577689 Clc1ccccc1O[C@H]2CCN(C2)S(=O)(=O)c3ccc4CCNCCc4c3 InChI=1S/C20H23ClN2O3S/c21-19-3-1-2-4-20(19)26-17-9-12-23(14-17)27(24,25)18-6-5-15-7-10-22-11-8-16(15)13-18/h1-6,13,17,22H,7-12,14H2/t17-/m0/s1 ZKXGFMNPUCAFKG-KRWDZBQOSA-N CHEMBL606639 710068 Clc1cccc(c1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20ClN3O2S/c20-14-3-1-5-17(10-14)26(24,25)23-16-6-7-19-18(11-16)13(12-22-19)9-15-4-2-8-21-15/h1,3,5-7,10-12,15,21-23H,2,4,8-9H2/t15-/m1/s1 XPVDVXZPPBMZSV-OAHLLOKOSA-N CHEMBL606868 710082 Clc1cccc(c1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20ClN3O2S/c20-14-3-1-5-17(10-14)26(24,25)23-16-6-7-19-18(11-16)13(12-22-19)9-15-4-2-8-21-15/h1,3,5-7,10-12,15,21-23H,2,4,8-9H2/t15-/m0/s1 XPVDVXZPPBMZSV-HNNXBMFYSA-N CHEMBL1388054 911938 Clc1ccc(cc1)S(=O)(=O)\N=C(\Sc2ccccc2)/c3ccccc3 InChI=1S/C19H14ClNO2S2/c20-16-11-13-18(14-12-16)25(22,23)21-19(15-7-3-1-4-8-15)24-17-9-5-2-6-10-17/h1-14H ZJRAJXNBOUSIOE-UHFFFAOYSA-N CHEMBL1881980 1322551 Clc1ccc(cc1)S(=O)(=O)\N=C(\Sc2ccccc2)/c3ccccc3 InChI=1S/C19H14ClNO2S2/c20-16-11-13-18(14-12-16)25(22,23)21-19(15-7-3-1-4-8-15)24-17-9-5-2-6-10-17/h1-14H/b21-19+ ZJRAJXNBOUSIOE-XUTLUUPISA-N CHEMBL1906033 1346604 Clc1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C17H13ClO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-6,9-11H,7-8H2 OWFGMURBYHPNJK-UHFFFAOYSA-N CHEMBL29845 139218 Clc1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C17H13ClO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-6,9-11H,7-8H2/b14-11+ OWFGMURBYHPNJK-SDNWHVSQSA-N CHEMBL1891882 1332453 Clc1ccc(\C=C/2\SC(=O)NC2=O)cc1Cl InChI=1S/C10H5Cl2NO2S/c11-6-2-1-5(3-7(6)12)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15) DKZRDZSTKOFPLQ-UHFFFAOYSA-N CHEMBL591703 697669 Clc1ccc(\C=C/2\SC(=O)NC2=O)cc1Cl InChI=1S/C10H5Cl2NO2S/c11-6-2-1-5(3-7(6)12)4-8-9(14)13-10(15)16-8/h1-4H,(H,13,14,15)/b8-4+ DKZRDZSTKOFPLQ-XBXARRHUSA-N CHEMBL1885134 1325705 Clc1cccc(\C=C\2/CCc3ccccc3C2=O)c1 InChI=1S/C17H13ClO/c18-15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)19/h1-7,10-11H,8-9H2 BVMZKGRVXZKTJZ-UHFFFAOYSA-N CHEMBL29351 139186 Clc1cccc(\C=C\2/CCc3ccccc3C2=O)c1 InChI=1S/C17H13ClO/c18-15-6-3-4-12(11-15)10-14-9-8-13-5-1-2-7-16(13)17(14)19/h1-7,10-11H,8-9H2/b14-10+ BVMZKGRVXZKTJZ-GXDHUFHOSA-N CHEMBL1551000 1074884 Clc1cccc(Cl)c1\C=N\Nc2c(Cl)cncc2Cl InChI=1S/C12H7Cl4N3/c13-8-2-1-3-9(14)7(8)4-18-19-12-10(15)5-17-6-11(12)16/h1-6H,(H,17,19)/b18-4+ NRQUAVYOAZGFFD-JJPRUIFNSA-N CHEMBL1598027 1121911 Clc1cccc(Cl)c1\C=N\Nc2c(Cl)cncc2Cl InChI=1S/C12H7Cl4N3/c13-8-2-1-3-9(14)7(8)4-18-19-12-10(15)5-17-6-11(12)16/h1-6H,(H,17,19) NRQUAVYOAZGFFD-UHFFFAOYSA-N CHEMBL1705911 1186642 Clc1ccc(CN2[C@H](C\C=C/CN[C@@H](Cc3ccccc3)C2=O)c4ccc(Cl)cc4)cc1 InChI=1S/C27H26Cl2N2O/c28-23-13-9-21(10-14-23)19-31-26(22-11-15-24(29)16-12-22)8-4-5-17-30-25(27(31)32)18-20-6-2-1-3-7-20/h1-7,9-16,25-26,30H,8,17-19H2/t25-,26+/m0/s1 IPADJBMHRDXFSY-IZZNHLLZSA-N CHEMBL1884249 1324820 Clc1ccc(CN2[C@H](C\C=C/CN[C@@H](Cc3ccccc3)C2=O)c4ccc(Cl)cc4)cc1 InChI=1S/C27H26Cl2N2O/c28-23-13-9-21(10-14-23)19-31-26(22-11-15-24(29)16-12-22)8-4-5-17-30-25(27(31)32)18-20-6-2-1-3-7-20/h1-7,9-16,25-26,30H,8,17-19H2/b5-4-/t25-,26+/m0/s1 IPADJBMHRDXFSY-NYBFDSEZSA-N CHEMBL1524807 1048691 Clc1ccc(C(=O)\C(=C\c2ccccc2)\n3cncn3)c(Cl)c1 InChI=1S/C17H11Cl2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H/b16-8- ASQNXHPXQLGCKW-PXNMLYILSA-N CHEMBL1784788 1251468 Clc1ccc(C(=O)\C(=C\c2ccccc2)\n3cncn3)c(Cl)c1 InChI=1S/C17H11Cl2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H ASQNXHPXQLGCKW-UHFFFAOYSA-N CHEMBL549825 661832 Clc1cccc(OC([C@H]2CCCNC2)c3cccnc3)c1Cl InChI=1S/C17H18Cl2N2O/c18-14-6-1-7-15(16(14)19)22-17(12-4-2-8-20-10-12)13-5-3-9-21-11-13/h1-2,4,6-8,10,13,17,21H,3,5,9,11H2/t13-,17?/m1/s1 RILKVQPDTVTHBN-FWJOYPJLSA-N CHEMBL563030 658213 Clc1cccc(OC([C@H]2CCCNC2)c3cccnc3)c1Cl InChI=1S/C17H18Cl2N2O/c18-14-6-1-7-15(16(14)19)22-17(12-4-2-8-20-10-12)13-5-3-9-21-11-13/h1-2,4,6-8,10,13,17,21H,3,5,9,11H2/t13-,17?/m0/s1 RILKVQPDTVTHBN-CWQZNGJJSA-N CHEMBL551573 665281 Clc1cccc(OC([C@H]2CCNC2)c3ccccn3)c1Cl InChI=1S/C16H16Cl2N2O/c17-12-4-3-6-14(15(12)18)21-16(11-7-9-19-10-11)13-5-1-2-8-20-13/h1-6,8,11,16,19H,7,9-10H2/t11-,16?/m1/s1 KWWVMVUZZJMGRZ-ZVDHGWRTSA-N CHEMBL563495 658222 Clc1cccc(OC([C@H]2CCNC2)c3ccccn3)c1Cl InChI=1S/C16H16Cl2N2O/c17-12-4-3-6-14(15(12)18)21-16(11-7-9-19-10-11)13-5-1-2-8-20-13/h1-6,8,11,16,19H,7,9-10H2/t11-,16?/m0/s1 KWWVMVUZZJMGRZ-CHPOKUKFSA-N CHEMBL1262 342303 Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1 InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+ QRJJEGAJXVEBNE-HKOYGPOVSA-N CHEMBL1620948 1143899 Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1 InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2 QRJJEGAJXVEBNE-UHFFFAOYSA-N CHEMBL1162937 744468 Clc1ccc(nn1)N2CC[C@H]3CN[C@H]3C2 InChI=1S/C10H13ClN4/c11-9-1-2-10(14-13-9)15-4-3-7-5-12-8(7)6-15/h1-2,7-8,12H,3-6H2/t7-,8-/m1/s1 SCEWNIGESQCCGF-HTQZYQBOSA-N CHEMBL219246 465155 Clc1ccc(nn1)N2CC[C@H]3CN[C@H]3C2 InChI=1S/C10H13ClN4/c11-9-1-2-10(14-13-9)15-4-3-7-5-12-8(7)6-15/h1-2,7-8,12H,3-6H2/t7-,8-/m0/s1 SCEWNIGESQCCGF-YUMQZZPRSA-N CHEMBL1492770 1016654 Clc1cc(\C=N\NC(=O)c2oc3ccccc3c2)ccc1OCC(=O)Nc4ccccc4 InChI=1S/C24H18ClN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30) SCGRNQVEDWXYOS-UHFFFAOYSA-N CHEMBL1714669 1195400 Clc1cc(\C=N\NC(=O)c2oc3ccccc3c2)ccc1OCC(=O)Nc4ccccc4 InChI=1S/C24H18ClN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30)/b26-14+ SCGRNQVEDWXYOS-VULFUBBASA-N CHEMBL430497 254537 Clc1ccc(OC[C@@H]2CCN2)cn1 InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1 MKTAGSRKQIGEBH-SSDOTTSWSA-N CHEMBL439766 230947 Clc1ccc(OC[C@@H]2CCN2)cn1 InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1 MKTAGSRKQIGEBH-ZETCQYMHSA-N CHEMBL1455439 979323 Clc1ccc(OCC(=O)NCC(=O)N\N=C\c2c[nH]c3ccccc23)c(Cl)c1 InChI=1S/C19H16Cl2N4O3/c20-13-5-6-17(15(21)7-13)28-11-19(27)23-10-18(26)25-24-9-12-8-22-16-4-2-1-3-14(12)16/h1-9,22H,10-11H2,(H,23,27)(H,25,26) XCYKRCGVIRXOJY-UHFFFAOYSA-N CHEMBL1888240 1328811 Clc1ccc(OCC(=O)NCC(=O)N\N=C\c2c[nH]c3ccccc23)c(Cl)c1 InChI=1S/C19H16Cl2N4O3/c20-13-5-6-17(15(21)7-13)28-11-19(27)23-10-18(26)25-24-9-12-8-22-16-4-2-1-3-14(12)16/h1-9,22H,10-11H2,(H,23,27)(H,25,26)/b24-9+ XCYKRCGVIRXOJY-PGGKNCGUSA-N CHEMBL1325987 849871 Clc1ccc(S\C(=N\S(=O)(=O)c2ccccc2)\c3ccccc3)cc1 InChI=1S/C19H14ClNO2S2/c20-16-11-13-17(14-12-16)24-19(15-7-3-1-4-8-15)21-25(22,23)18-9-5-2-6-10-18/h1-14H DVFZYOKIVVCGIF-UHFFFAOYSA-N CHEMBL1354196 878080 Clc1ccc(S\C(=N\S(=O)(=O)c2ccccc2)\c3ccccc3)cc1 InChI=1S/C19H14ClNO2S2/c20-16-11-13-17(14-12-16)24-19(15-7-3-1-4-8-15)21-25(22,23)18-9-5-2-6-10-18/h1-14H/b21-19+ DVFZYOKIVVCGIF-XUTLUUPISA-N CHEMBL1200921 774872 ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H JLYXXMFPNIAWKQ-UHFFFAOYSA-N CHEMBL1526071 1049955 ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2?,3?,4?,5?,6? JLYXXMFPNIAWKQ-CQUGKCQFSA-N CHEMBL1314149 838033 Clc1cncc(Cl)c1N\N=C\c2ccccc2 InChI=1S/C12H9Cl2N3/c13-10-7-15-8-11(14)12(10)17-16-6-9-4-2-1-3-5-9/h1-8H,(H,15,17)/b16-6+ JWIPXTDDDCERBN-OMCISZLKSA-N CHEMBL1573127 1097011 Clc1cncc(Cl)c1N\N=C\c2ccccc2 InChI=1S/C12H9Cl2N3/c13-10-7-15-8-11(14)12(10)17-16-6-9-4-2-1-3-5-9/h1-8H,(H,15,17) JWIPXTDDDCERBN-UHFFFAOYSA-N CHEMBL1325916 849800 Clc1cncc(Cl)c1N\N=C\c2ccncc2 InChI=1S/C11H8Cl2N4/c12-9-6-15-7-10(13)11(9)17-16-5-8-1-3-14-4-2-8/h1-7H,(H,15,17) XVYSWTLMGNJWKT-UHFFFAOYSA-N CHEMBL1550992 1074876 Clc1cncc(Cl)c1N\N=C\c2ccncc2 InChI=1S/C11H8Cl2N4/c12-9-6-15-7-10(13)11(9)17-16-5-8-1-3-14-4-2-8/h1-7H,(H,15,17)/b16-5+ XVYSWTLMGNJWKT-FZSIALSZSA-N CHEMBL1360002 883886 ClC1=NSS/C/1=N\c2ccc(Br)cc2 InChI=1S/C8H4BrClN2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H LJAVWPXZZIDCAS-UHFFFAOYSA-N CHEMBL1708334 1189065 ClC1=NSS/C/1=N\c2ccc(Br)cc2 InChI=1S/C8H4BrClN2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8- LJAVWPXZZIDCAS-FLIBITNWSA-N CHEMBL1606375 1130259 ClC1=NSS/C/1=N\c2ccccc2 InChI=1S/C8H5ClN2S2/c9-7-8(12-13-11-7)10-6-4-2-1-3-5-6/h1-5H VBEGPXRLUXVFCG-UHFFFAOYSA-N CHEMBL74497 222348 ClC1=NSS/C/1=N\c2ccccc2 InChI=1S/C8H5ClN2S2/c9-7-8(12-13-11-7)10-6-4-2-1-3-5-6/h1-5H/b10-8- VBEGPXRLUXVFCG-NTMALXAHSA-N CHEMBL1556634 1080518 ClC1=NSS/C/1=N\c2ccc(cc2)C#N InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-6(5-11)2-4-7/h1-4H UGVDRCWEAQHZQX-UHFFFAOYSA-N CHEMBL1715007 1195738 ClC1=NSS/C/1=N\c2ccc(cc2)C#N InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-6(5-11)2-4-7/h1-4H/b12-9- UGVDRCWEAQHZQX-XFXZXTDPSA-N CHEMBL1574770 1098654 ClC1=NSS/C/1=N\c2ccc(Cl)cc2 InChI=1S/C8H4Cl2N2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H UKVZDQXUGYXTLF-UHFFFAOYSA-N CHEMBL1712384 1193115 ClC1=NSS/C/1=N\c2ccc(Cl)cc2 InChI=1S/C8H4Cl2N2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8- UKVZDQXUGYXTLF-FLIBITNWSA-N CHEMBL1397665 921549 ClC1=NSS/C/1=N\c2nncs2 InChI=1S/C4HClN4S3/c5-2-3(11-12-9-2)7-4-8-6-1-10-4/h1H ZHOOKWSKEFQZOG-UHFFFAOYSA-N CHEMBL1717825 1198556 ClC1=NSS/C/1=N\c2nncs2 InChI=1S/C4HClN4S3/c5-2-3(11-12-9-2)7-4-8-6-1-10-4/h1H/b7-3- ZHOOKWSKEFQZOG-CLTKARDFSA-N CHEMBL1824446 1274547 Cl.Cc1cccc(n1)c2[nH]c(nc2c3ccc4OCOc4c3)C(C)(C)C InChI=1S/C20H21N3O2.ClH/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15;/h5-10H,11H2,1-4H3,(H,22,23);1H BTUOOXPZOVNPMF-UHFFFAOYSA-N CHEMBL1835714 1279771 Cl.Cc1cccc(n1)c2[nH]c(nc2c3ccc4OCOc4c3)C(C)(C)C InChI=1S/C20H21N3O2.ClH/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15;/h5-10H,11H2,1-4H3,(H,22,23);1H BTUOOXPZOVNPMF-UHFFFAOYSA-N CHEMBL536101 650115 Cl.Cc1ccsc1C(=NOCCN2CCC[C@@H](C2)C(=O)O)c3sccc3C InChI=1S/C19H24N2O3S2.ClH/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23;/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23);1H/t15-;/m1./s1 VLELULRXBDLFPJ-XFULWGLBSA-N CHEMBL553325 651761 Cl.Cc1ccsc1C(=NOCCN2CCC[C@@H](C2)C(=O)O)c3sccc3C InChI=1S/C19H24N2O3S2.ClH/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23;/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23);1H/t15-;/m0./s1 VLELULRXBDLFPJ-RSAXXLAASA-N CHEMBL1359539 883423 Cl.Cc1[nH]c2ccccc2c1\C=N\Nc3nc(Nc4ccc(F)cc4)nc(n3)N5CCOCC5 InChI=1S/C23H23FN8O.ClH/c1-15-19(18-4-2-3-5-20(18)26-15)14-25-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-12-33-13-11-32;/h2-9,14,26H,10-13H2,1H3,(H2,27,28,29,30,31);1H PHMKICKVNDSVBP-UHFFFAOYSA-N CHEMBL1890899 1331470 Cl.Cc1[nH]c2ccccc2c1\C=N\Nc3nc(Nc4ccc(F)cc4)nc(n3)N5CCOCC5 InChI=1S/C23H23FN8O.ClH/c1-15-19(18-4-2-3-5-20(18)26-15)14-25-31-22-28-21(27-17-8-6-16(24)7-9-17)29-23(30-22)32-10-12-33-13-11-32;/h2-9,14,26H,10-13H2,1H3,(H2,27,28,29,30,31);1H/b25-14+; PHMKICKVNDSVBP-WJKHLOCDSA-N CHEMBL1545792 1069676 Cl.CCc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O3.ClH/c1-3-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);1H VGSAKAXHLKUBTF-UHFFFAOYSA-N CHEMBL1884404 1324975 Cl.CCc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O3.ClH.H2/c1-3-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);2*1H KKDWEVQENRSKNS-UHFFFAOYSA-N CHEMBL542366 644799 Cl.CCCC[C@]1(CCN2C[C@H](CC[C@H]2C1)c3ccccc3)OC(=O)C InChI=1S/C21H31NO2.ClH/c1-3-4-12-21(24-17(2)23)13-14-22-16-19(10-11-20(22)15-21)18-8-6-5-7-9-18;/h5-9,19-20H,3-4,10-16H2,1-2H3;1H/t19-,20+,21+;/m0./s1 LZLBXRGFFCZFJX-HWAJWLCKSA-N CHEMBL555325 644821 Cl.CCCC[C@]1(CCN2C[C@H](CC[C@H]2C1)c3ccccc3)OC(=O)C InChI=1S/C21H31NO2.ClH/c1-3-4-12-21(24-17(2)23)13-14-22-16-19(10-11-20(22)15-21)18-8-6-5-7-9-18;/h5-9,19-20H,3-4,10-16H2,1-2H3;1H/t19-,20+,21-;/m0./s1 LZLBXRGFFCZFJX-NFQNBQCWSA-N CHEMBL483767 613966 Cl.CCCCCCCCCCCCCC[C@@H](N)CO InChI=1S/C16H35NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18;/h16,18H,2-15,17H2,1H3;1H/t16-;/m0./s1 OTWPBVJQXRBXHC-NTISSMGPSA-N CHEMBL501684 613967 Cl.CCCCCCCCCCCCCC[C@@H](N)CO InChI=1S/C16H35NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18;/h16,18H,2-15,17H2,1H3;1H/t16-;/m1./s1 OTWPBVJQXRBXHC-PKLMIRHRSA-N CHEMBL1172967 750444 Cl.CCCCCCCCCCCC(=O)NC[C@H]1NN[C@H](C)[C@H](O)[C@H]1O InChI=1S/C18H37N3O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-16(22)19-13-15-18(24)17(23)14(2)20-21-15;/h14-15,17-18,20-21,23-24H,3-13H2,1-2H3,(H,19,22);1H/t14-,15+,17-,18+;/m1./s1 CMQNMPMFFNSVQO-WXKSFMFASA-N CHEMBL1173233 750366 Cl.CCCCCCCCCCCC(=O)NC[C@H]1NN[C@H](C)[C@H](O)[C@H]1O InChI=1S/C18H37N3O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-16(22)19-13-15-18(24)17(23)14(2)20-21-15;/h14-15,17-18,20-21,23-24H,3-13H2,1-2H3,(H,19,22);1H/t14-,15-,17+,18-;/m0./s1 CMQNMPMFFNSVQO-GMXFHIIJSA-N CHEMBL554791 651162 Cl.CCC[C@H]1CC(=O)CC23CCN(CC4CCC4)C(Cc5ccc(O)cc25)[C@H]13 InChI=1S/C24H33NO2.ClH/c1-2-4-18-11-20(27)14-24-9-10-25(15-16-5-3-6-16)22(23(18)24)12-17-7-8-19(26)13-21(17)24;/h7-8,13,16,18,22-23,26H,2-6,9-12,14-15H2,1H3;1H/t18-,22?,23-,24?;/m0./s1 WDOGXJOKAKESFR-REQRZOFRSA-N CHEMBL555998 644767 Cl.CCC[C@H]1CC(=O)CC23CCN(CC4CCC4)C(Cc5ccc(O)cc25)[C@H]13 InChI=1S/C24H33NO2.ClH/c1-2-4-18-11-20(27)14-24-9-10-25(15-16-5-3-6-16)22(23(18)24)12-17-7-8-19(26)13-21(17)24;/h7-8,13,16,18,22-23,26H,2-6,9-12,14-15H2,1H3;1H/t18-,22?,23-,24?;/m1./s1 WDOGXJOKAKESFR-JUTOVTJDSA-N CHEMBL1808475 1266170 Cl.CC(C)CN1C(=C(c2ccccc2)c3cc(OCC(=O)N)ccc3C1=O)CN InChI=1S/C22H25N3O3.ClH/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H YGLIKELHOXHWBG-UHFFFAOYSA-N CHEMBL1812908 1267936 Cl.CC(C)CN1C(=C(c2ccccc2)c3cc(OCC(=O)N)ccc3C1=O)CN InChI=1S/C22H25N3O3.ClH/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27;/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26);1H YGLIKELHOXHWBG-UHFFFAOYSA-N CHEMBL542085 644181 Cl.CC[C@H]1[C@@H](C)C(=O)CC23CCN(CC4CC4)C(Cc5ccc(OC)cc25)[C@H]13 InChI=1S/C24H33NO2.ClH/c1-4-19-15(2)22(26)13-24-9-10-25(14-16-5-6-16)21(23(19)24)11-17-7-8-18(27-3)12-20(17)24;/h7-8,12,15-16,19,21,23H,4-6,9-11,13-14H2,1-3H3;1H/t15-,19-,21?,23-,24?;/m0./s1 PTKYHTFRBWOEHO-FIQRHYJASA-N CHEMBL556413 650680 Cl.CC[C@H]1[C@@H](C)C(=O)CC23CCN(CC4CC4)C(Cc5ccc(OC)cc25)[C@H]13 InChI=1S/C24H33NO2.ClH/c1-4-19-15(2)22(26)13-24-9-10-25(14-16-5-6-16)21(23(19)24)11-17-7-8-18(27-3)12-20(17)24;/h7-8,12,15-16,19,21,23H,4-6,9-11,13-14H2,1-3H3;1H/t15-,19-,21?,23-,24?;/m1./s1 PTKYHTFRBWOEHO-HSQMQISASA-N CHEMBL542575 644000 Cl.CC[C@H]1[C@@H](C)C(=O)CC23CCN(CC4CCC4)C(Cc5ccc(OC)cc25)[C@H]13 InChI=1S/C25H35NO2.ClH/c1-4-20-16(2)23(27)14-25-10-11-26(15-17-6-5-7-17)22(24(20)25)12-18-8-9-19(28-3)13-21(18)25;/h8-9,13,16-17,20,22,24H,4-7,10-12,14-15H2,1-3H3;1H/t16-,20-,22?,24-,25?;/m0./s1 ZJGDPHYTKYKWIW-RFRMZXMCSA-N CHEMBL544229 644139 Cl.CC[C@H]1[C@@H](C)C(=O)CC23CCN(CC4CCC4)C(Cc5ccc(OC)cc25)[C@H]13 InChI=1S/C25H35NO2.ClH/c1-4-20-16(2)23(27)14-25-10-11-26(15-17-6-5-7-17)22(24(20)25)12-18-8-9-19(28-3)13-21(18)25;/h8-9,13,16-17,20,22,24H,4-7,10-12,14-15H2,1-3H3;1H/t16-,20-,22?,24-,25?;/m1./s1 ZJGDPHYTKYKWIW-HLPYSSRNSA-N CHEMBL536315 650049 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C34H49N5O6S.ClH/c1-6-22(4)30(38-32(44)27-14-10-11-17-39(27)5)33(45)36-25(21(2)3)19-28(40)34-37-26(20-46-34)31(43)35-24(15-16-29(41)42)18-23-12-8-7-9-13-23;/h7-9,12-13,20-22,24-25,27,30H,6,10-11,14-19H2,1-5H3,(H,35,43)(H,36,45)(H,38,44)(H,41,42);1H/t22-,24+,25+,27-,30-;/m0./s1 NZRVFTRFGFPQBY-TZPIVBKDSA-N CHEMBL554150 653360 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C34H49N5O6S.ClH/c1-6-22(4)30(38-32(44)27-14-10-11-17-39(27)5)33(45)36-25(21(2)3)19-28(40)34-37-26(20-46-34)31(43)35-24(15-16-29(41)42)18-23-12-8-7-9-13-23;/h7-9,12-13,20-22,24-25,27,30H,6,10-11,14-19H2,1-5H3,(H,35,43)(H,36,45)(H,38,44)(H,41,42);1H/t22-,24+,25+,27+,30-;/m0./s1 NZRVFTRFGFPQBY-SMQVHZSOSA-N CHEMBL536555 650240 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C35H51N5O6S.ClH/c1-7-22(4)30(39-32(43)28-15-11-12-16-40(28)6)33(44)37-26(21(2)3)19-29(41)34-38-27(20-47-34)31(42)36-25(17-23(5)35(45)46)18-24-13-9-8-10-14-24;/h8-10,13-14,20-23,25-26,28,30H,7,11-12,15-19H2,1-6H3,(H,36,42)(H,37,44)(H,39,43)(H,45,46);1H/t22-,23+,25-,26-,28-,30+;/m1./s1 UVRFKTWQOCWENS-OTUZWLLDSA-N CHEMBL536558 650245 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C35H51N5O6S.ClH/c1-7-22(4)30(39-32(43)28-15-11-12-16-40(28)6)33(44)37-26(21(2)3)19-29(41)34-38-27(20-47-34)31(42)36-25(17-23(5)35(45)46)18-24-13-9-8-10-14-24;/h8-10,13-14,20-23,25-26,28,30H,7,11-12,15-19H2,1-6H3,(H,36,42)(H,37,44)(H,39,43)(H,45,46);1H/t22-,23+,25-,26-,28+,30+;/m1./s1 UVRFKTWQOCWENS-QCAKBOIKSA-N CHEMBL535866 650038 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-5-21(4)29(38-30(42)24-13-9-10-16-34-24)32(44)36-25(20(2)3)18-27(39)33-37-26(19-45-33)31(43)35-23(14-15-28(40)41)17-22-11-7-6-8-12-22;/h6-8,11-12,19-21,23-25,29,34H,5,9-10,13-18H2,1-4H3,(H,35,43)(H,36,44)(H,38,42)(H,40,41);1H/t21-,23+,24+,25+,29-;/m0./s1 WFNNXGBSXHNRPK-QHHYTBQJSA-N CHEMBL541395 653369 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-5-21(4)29(38-30(42)24-13-9-10-16-34-24)32(44)36-25(20(2)3)18-27(39)33-37-26(19-45-33)31(43)35-23(14-15-28(40)41)17-22-11-7-6-8-12-22;/h6-8,11-12,19-21,23-25,29,34H,5,9-10,13-18H2,1-4H3,(H,35,43)(H,36,44)(H,38,42)(H,40,41);1H/t21-,23+,24-,25+,29-;/m0./s1 WFNNXGBSXHNRPK-BKPBABOASA-N CHEMBL535642 650031 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-6-21(4)29(37-31(43)26-13-10-16-38(26)5)32(44)35-24(20(2)3)18-27(39)33-36-25(19-45-33)30(42)34-23(14-15-28(40)41)17-22-11-8-7-9-12-22;/h7-9,11-12,19-21,23-24,26,29H,6,10,13-18H2,1-5H3,(H,34,42)(H,35,44)(H,37,43)(H,40,41);1H/t21-,23+,24+,26-,29-;/m0./s1 FRYWMWWGFDSVER-UEYFUSEVSA-N CHEMBL536768 649987 Cl.CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](CCC(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-6-21(4)29(37-31(43)26-13-10-16-38(26)5)32(44)35-24(20(2)3)18-27(39)33-36-25(19-45-33)30(42)34-23(14-15-28(40)41)17-22-11-8-7-9-12-22;/h7-9,11-12,19-21,23-24,26,29H,6,10,13-18H2,1-5H3,(H,34,42)(H,35,44)(H,37,43)(H,40,41);1H/t21-,23+,24+,26+,29-;/m0./s1 FRYWMWWGFDSVER-SBSOCKKMSA-N CHEMBL537473 650274 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22+,24-,25-,27-,29+;/m1./s1 VXVCNGLFCLLRFQ-GAXFMMIWSA-N CHEMBL537910 650273 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22+,24-,25-,27+,29+;/m1./s1 VXVCNGLFCLLRFQ-SQWSODJPSA-N CHEMBL536333 650287 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-6-20(4)28(38-29(40)24-13-10-14-34-24)31(42)36-25(19(2)3)17-27(39)32-37-26(18-45-32)30(41)35-23(15-21(5)33(43)44)16-22-11-8-7-9-12-22;/h7-9,11-12,18-21,23-25,28,34H,6,10,13-17H2,1-5H3,(H,35,41)(H,36,42)(H,38,40)(H,43,44);1H/t20-,21+,23-,24-,25-,28+;/m1./s1 JXJBTOJZDRYEAA-QYUFQFDXSA-N CHEMBL559172 650242 Cl.CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@H](C[C@@H](C)C(=O)O)Cc3ccccc3)C(C)C InChI=1S/C33H47N5O6S.ClH/c1-6-20(4)28(38-29(40)24-13-10-14-34-24)31(42)36-25(19(2)3)17-27(39)32-37-26(18-45-32)30(41)35-23(15-21(5)33(43)44)16-22-11-8-7-9-12-22;/h7-9,11-12,18-21,23-25,28,34H,6,10,13-17H2,1-5H3,(H,35,41)(H,36,42)(H,38,40)(H,43,44);1H/t20-,21+,23-,24+,25-,28+;/m1./s1 JXJBTOJZDRYEAA-BZONSSRQSA-N CHEMBL1385560 909444 Cl\C=C\Cl InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H KFUSEUYYWQURPO-UHFFFAOYSA-N CHEMBL157026 362232 Cl\C=C\Cl InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ KFUSEUYYWQURPO-OWOJBTEDSA-N CHEMBL542727 647282 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(c2C1)c3cccs3 InChI=1S/C20H26FNS.ClH/c1-3-11-22(12-4-2)15-7-8-16-18(14-15)17(9-10-19(16)21)20-6-5-13-23-20;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3;1H/t15-;/m1./s1 AXFCXXXGLFNUSM-XFULWGLBSA-N CHEMBL542952 647205 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(c2C1)c3cccs3 InChI=1S/C20H26FNS.ClH/c1-3-11-22(12-4-2)15-7-8-16-18(14-15)17(9-10-19(16)21)20-6-5-13-23-20;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3;1H/t15-;/m0./s1 AXFCXXXGLFNUSM-RSAXXLAASA-N CHEMBL541859 652143 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(c2C1)c3occc3 InChI=1S/C20H26FNO.ClH/c1-3-11-22(12-4-2)15-7-8-16-18(14-15)17(9-10-19(16)21)20-6-5-13-23-20;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3;1H/t15-;/m1./s1 FUOCQMOCUOMIIP-XFULWGLBSA-N CHEMBL545298 647180 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(c2C1)c3occc3 InChI=1S/C20H26FNO.ClH/c1-3-11-22(12-4-2)15-7-8-16-18(14-15)17(9-10-19(16)21)20-6-5-13-23-20;/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3;1H/t15-;/m0./s1 FUOCQMOCUOMIIP-RSAXXLAASA-N CHEMBL542475 647199 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(C(=O)C)c2C1 InChI=1S/C18H26FNO.ClH/c1-4-10-20(11-5-2)14-6-7-16-17(12-14)15(13(3)21)8-9-18(16)19;/h8-9,14H,4-7,10-12H2,1-3H3;1H/t14-;/m0./s1 JAZCEASFGQQZTL-UQKRIMTDSA-N CHEMBL545069 647248 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(C(=O)C)c2C1 InChI=1S/C18H26FNO.ClH/c1-4-10-20(11-5-2)14-6-7-16-17(12-14)15(13(3)21)8-9-18(16)19;/h8-9,14H,4-7,10-12H2,1-3H3;1H/t14-;/m1./s1 JAZCEASFGQQZTL-PFEQFJNWSA-N CHEMBL543660 647148 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1 InChI=1S/C17H23F4NO3S.ClH/c1-3-9-22(10-4-2)12-5-6-13-14(11-12)16(8-7-15(13)18)25-26(23,24)17(19,20)21;/h7-8,12H,3-6,9-11H2,1-2H3;1H/t12-;/m1./s1 URFUYYRJSBMIGN-UTONKHPSSA-N CHEMBL554241 647232 Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1 InChI=1S/C17H23F4NO3S.ClH/c1-3-9-22(10-4-2)12-5-6-13-14(11-12)16(8-7-15(13)18)25-26(23,24)17(19,20)21;/h7-8,12H,3-6,9-11H2,1-2H3;1H/t12-;/m0./s1 URFUYYRJSBMIGN-YDALLXLXSA-N CHEMBL544195 643294 Cl.CCCN(CCC)[C@H]1CCc2c(OC)cccc2[C@H]1C InChI=1S/C18H29NO.ClH/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4;/h7-9,14,17H,5-6,10-13H2,1-4H3;1H/t14-,17+;/m1./s1 ADVQBNGWEGSMGY-CVLQQERVSA-N CHEMBL557380 650211 Cl.CCCN(CCC)[C@H]1CCc2c(OC)cccc2[C@H]1C InChI=1S/C18H29NO.ClH/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4;/h7-9,14,17H,5-6,10-13H2,1-4H3;1H/t14-,17+;/m0./s1 ADVQBNGWEGSMGY-SQQLFYIASA-N CHEMBL542589 644288 Cl.CCCN(CCC)[C@H]1C[C@@H]1c2cc(F)ccc2O InChI=1S/C15H22FNO.ClH/c1-3-7-17(8-4-2)14-10-12(14)13-9-11(16)5-6-15(13)18;/h5-6,9,12,14,18H,3-4,7-8,10H2,1-2H3;1H/t12-,14+;/m1./s1 AEXJVJBZDNXZKT-OJMBIDBESA-N CHEMBL545643 644275 Cl.CCCN(CCC)[C@H]1C[C@@H]1c2cc(F)ccc2O InChI=1S/C15H22FNO.ClH/c1-3-7-17(8-4-2)14-10-12(14)13-9-11(16)5-6-15(13)18;/h5-6,9,12,14,18H,3-4,7-8,10H2,1-2H3;1H/t12-,14+;/m0./s1 AEXJVJBZDNXZKT-DSHXVJGRSA-N CHEMBL540779 650846 Cl.CCCN(CCC)[C@H]1C[C@@H]1c2cc(F)ccc2OC InChI=1S/C16H24FNO.ClH/c1-4-8-18(9-5-2)15-11-13(15)14-10-12(17)6-7-16(14)19-3;/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3;1H/t13-,15+;/m0./s1 YKPQGGAZZZYERD-NQQJLSKUSA-N CHEMBL554110 650642 Cl.CCCN(CCC)[C@H]1C[C@@H]1c2cc(F)ccc2OC InChI=1S/C16H24FNO.ClH/c1-4-8-18(9-5-2)15-11-13(15)14-10-12(17)6-7-16(14)19-3;/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3;1H/t13-,15+;/m1./s1 YKPQGGAZZZYERD-PBCQUBLHSA-N CHEMBL538787 652162 Cl.CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]3CCc4c(F)ccc(c4C3)c5occc5 InChI=1S/C30H39FN2O3.ClH/c1-2-15-32(16-5-6-17-33-28(34)20-30(21-29(33)35)13-3-4-14-30)22-9-10-23-25(19-22)24(11-12-26(23)31)27-8-7-18-36-27;/h7-8,11-12,18,22H,2-6,9-10,13-17,19-21H2,1H3;1H/t22-;/m1./s1 GQZYHODSCUIKGR-VZYDHVRKSA-N CHEMBL545533 647184 Cl.CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]3CCc4c(F)ccc(c4C3)c5occc5 InChI=1S/C30H39FN2O3.ClH/c1-2-15-32(16-5-6-17-33-28(34)20-30(21-29(33)35)13-3-4-14-30)22-9-10-23-25(19-22)24(11-12-26(23)31)27-8-7-18-36-27;/h7-8,11-12,18,22H,2-6,9-10,13-17,19-21H2,1H3;1H/t22-;/m0./s1 GQZYHODSCUIKGR-FTBISJDPSA-N CHEMBL538472 650619 Cl.CCCN[C@H]1CCc2c(C1)cccc2OS(=O)(=O)C(F)(F)F InChI=1S/C14H18F3NO3S.ClH/c1-2-8-18-11-6-7-12-10(9-11)4-3-5-13(12)21-22(19,20)14(15,16)17;/h3-5,11,18H,2,6-9H2,1H3;1H/t11-;/m0./s1 MGUKPLVYJHFUFY-MERQFXBCSA-N CHEMBL543276 643931 Cl.CCCN[C@H]1CCc2c(C1)cccc2OS(=O)(=O)C(F)(F)F InChI=1S/C14H18F3NO3S.ClH/c1-2-8-18-11-6-7-12-10(9-11)4-3-5-13(12)21-22(19,20)14(15,16)17;/h3-5,11,18H,2,6-9H2,1H3;1H/t11-;/m1./s1 MGUKPLVYJHFUFY-RFVHGSKJSA-N CHEMBL542808 643921 Cl.CCCN[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1 InChI=1S/C14H18F3NO3S.ClH/c1-2-8-18-11-7-6-10-4-3-5-13(12(10)9-11)21-22(19,20)14(15,16)17;/h3-5,11,18H,2,6-9H2,1H3;1H/t11-;/m0./s1 TYKYLSJNSLNBJR-MERQFXBCSA-N CHEMBL554600 650760 Cl.CCCN[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1 InChI=1S/C14H18F3NO3S.ClH/c1-2-8-18-11-7-6-10-4-3-5-13(12(10)9-11)21-22(19,20)14(15,16)17;/h3-5,11,18H,2,6-9H2,1H3;1H/t11-;/m1./s1 TYKYLSJNSLNBJR-RFVHGSKJSA-N CHEMBL553743 644383 Cl.CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c3ccccc3 InChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21-,22+;/m1./s1 KQPQDFGRJDIUNS-SODQIYGASA-N CHEMBL553971 644567 Cl.CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c3ccccc3 InChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21-,22+;/m0./s1 KQPQDFGRJDIUNS-FLKNFGLCSA-N CHEMBL553664 650745 Cl.C[C@@H]1CCCC[C@@]1(N)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-7-5-6-10-13(11,14)12-8-3-2-4-9-12;/h2-4,8-9,11H,5-7,10,14H2,1H3;1H/t11-,13-;/m1./s1 PIRDTJWPFUYGMF-LOCPCMAASA-N CHEMBL555193 644064 Cl.C[C@@H]1CCCC[C@@]1(N)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-7-5-6-10-13(11,14)12-8-3-2-4-9-12;/h2-4,8-9,11H,5-7,10,14H2,1H3;1H/t11-,13+;/m0./s1 PIRDTJWPFUYGMF-STEACBGWSA-N CHEMBL543531 644220 Cl.C[C@H]1CCC[C@@](N)(C1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12;/h2-4,7-8,11H,5-6,9-10,14H2,1H3;1H/t11-,13+;/m1./s1 KRSQTQXTMGKYRM-YLAFAASESA-N CHEMBL543999 644229 Cl.C[C@H]1CCC[C@@](N)(C1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12;/h2-4,7-8,11H,5-6,9-10,14H2,1H3;1H/t11-,13-;/m0./s1 KRSQTQXTMGKYRM-JZKFLRDJSA-N CHEMBL545640 644271 Cl.C[C@H]1CCC[C@@](N)(C1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12;/h2-4,7-8,11H,5-6,9-10,14H2,1H3;1H/t11-,13-;/m1./s1 KRSQTQXTMGKYRM-LOCPCMAASA-N CHEMBL552571 644083 Cl.C[C@H]1CCC[C@@](N)(C1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-6-5-9-13(14,10-11)12-7-3-2-4-8-12;/h2-4,7-8,11H,5-6,9-10,14H2,1H3;1H/t11-,13+;/m0./s1 KRSQTQXTMGKYRM-STEACBGWSA-N CHEMBL543765 644226 Cl.C[C@@H]1CC[C@](N)(CC1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-7-9-13(14,10-8-11)12-5-3-2-4-6-12;/h2-6,11H,7-10,14H2,1H3;1H/t11-,13-; LMNDNZDDSXJCAZ-GLONMADXSA-N CHEMBL554242 644037 Cl.C[C@@H]1CC[C@](N)(CC1)c2ccccc2 InChI=1S/C13H19N.ClH/c1-11-7-9-13(14,10-8-11)12-5-3-2-4-6-12;/h2-6,11H,7-10,14H2,1H3;1H/t11-,13+; LMNDNZDDSXJCAZ-SPDVTRLRSA-N CHEMBL544705 644248 Cl.C[C@H]1[C@H](CC2=NCCN2)CCc3ccccc13 InChI=1S/C15H20N2.ClH/c1-11-13(10-15-16-8-9-17-15)7-6-12-4-2-3-5-14(11)12;/h2-5,11,13H,6-10H2,1H3,(H,16,17);1H/t11-,13-;/m1./s1 FLSISRJGYOFAOD-LOCPCMAASA-N CHEMBL544706 644250 Cl.C[C@H]1[C@H](CC2=NCCN2)CCc3ccccc13 InChI=1S/C15H20N2.ClH/c1-11-13(10-15-16-8-9-17-15)7-6-12-4-2-3-5-14(11)12;/h2-5,11,13H,6-10H2,1H3,(H,16,17);1H/t11-,13+;/m0./s1 FLSISRJGYOFAOD-STEACBGWSA-N CHEMBL536766 649984 Cl.C[C@@H]1CN(Cc2nnc(n12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C17H17F6N5O.ClH/c1-8-6-27(7-14-25-26-16(28(8)14)17(21,22)23)15(29)4-10(24)2-9-3-12(19)13(20)5-11(9)18;/h3,5,8,10H,2,4,6-7,24H2,1H3;1H/t8-,10-;/m1./s1 ALVRAKWCGMBCLL-GHXDPTCOSA-N CHEMBL558035 653350 Cl.C[C@@H]1CN(Cc2nnc(n12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C17H17F6N5O.ClH/c1-8-6-27(7-14-25-26-16(28(8)14)17(21,22)23)15(29)4-10(24)2-9-3-12(19)13(20)5-11(9)18;/h3,5,8,10H,2,4,6-7,24H2,1H3;1H/t8-,10+;/m0./s1 ALVRAKWCGMBCLL-KXNXZCPBSA-N CHEMBL536311 649974 Cl.C[C@@H]1CN([C@@H](C)c2nnc(n12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C18H19F6N5O.ClH/c1-8-7-28(9(2)16-26-27-17(29(8)16)18(22,23)24)15(30)5-11(25)3-10-4-13(20)14(21)6-12(10)19;/h4,6,8-9,11H,3,5,7,25H2,1-2H3;1H/t8-,9-,11-;/m1./s1 YURKADDHYZPDMA-UAQRUVFQSA-N CHEMBL557219 653347 Cl.C[C@@H]1CN([C@@H](C)c2nnc(n12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C18H19F6N5O.ClH/c1-8-7-28(9(2)16-26-27-17(29(8)16)18(22,23)24)15(30)5-11(25)3-10-4-13(20)14(21)6-12(10)19;/h4,6,8-9,11H,3,5,7,25H2,1-2H3;1H/t8-,9-,11+;/m0./s1 YURKADDHYZPDMA-WUKJGCQFSA-N CHEMBL557542 649959 Cl.C[C@@H]1N(CCn2c1nnc2C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C17H17F6N5O.ClH/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;/h5,7-8,10H,2-4,6,24H2,1H3;1H/t8-,10+;/m0./s1 QYXSQTCNDFEYSX-KXNXZCPBSA-N CHEMBL558779 649979 Cl.C[C@@H]1N(CCn2c1nnc2C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F InChI=1S/C17H17F6N5O.ClH/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;/h5,7-8,10H,2-4,6,24H2,1H3;1H/t8-,10-;/m1./s1 QYXSQTCNDFEYSX-GHXDPTCOSA-N CHEMBL1173829 750949 Cl.C[C@H]1NN[C@H](CN)[C@H](O)[C@H]1O InChI=1S/C6H15N3O2.ClH/c1-3-5(10)6(11)4(2-7)9-8-3;/h3-6,8-11H,2,7H2,1H3;1H/t3-,4-,5+,6-;/m0./s1 GUOSIWVOBYCTME-NHYSEZIISA-N CHEMBL1173831 750951 Cl.C[C@H]1NN[C@H](CN)[C@H](O)[C@H]1O InChI=1S/C6H15N3O2.ClH/c1-3-5(10)6(11)4(2-7)9-8-3;/h3-6,8-11H,2,7H2,1H3;1H/t3-,4+,5-,6+;/m1./s1 GUOSIWVOBYCTME-HRDKBJBWSA-N CHEMBL1172966 750443 Cl.C[C@H]1NN[C@H](CNC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@H]1O InChI=1S/C19H23N3O3.ClH/c1-12-17(23)18(24)16(22-21-12)11-20-19(25)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h2-10,12,16-18,21-24H,11H2,1H3,(H,20,25);1H/t12-,16+,17-,18+;/m1./s1 JPMIFVDTFVHDRW-RLAVXSDCSA-N CHEMBL1173832 750952 Cl.C[C@H]1NN[C@H](CNC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@H]1O InChI=1S/C19H23N3O3.ClH/c1-12-17(23)18(24)16(22-21-12)11-20-19(25)15-9-7-14(8-10-15)13-5-3-2-4-6-13;/h2-10,12,16-18,21-24H,11H2,1H3,(H,20,25);1H/t12-,16-,17+,18-;/m0./s1 JPMIFVDTFVHDRW-DVDIQFGZSA-N CHEMBL1171056 750445 Cl.C[C@H]1NN[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@H](O)[C@H]1O InChI=1S/C15H24N4O3.ClH/c1-9-13(20)14(21)12(19-18-9)8-17-15(22)11(16)7-10-5-3-2-4-6-10;/h2-6,9,11-14,18-21H,7-8,16H2,1H3,(H,17,22);1H/t9-,11+,12+,13-,14+;/m1./s1 RXNXIXAUQLPBHG-YBUGVQMYSA-N CHEMBL1173307 750367 Cl.C[C@H]1NN[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@H](O)[C@H]1O InChI=1S/C15H24N4O3.ClH/c1-9-13(20)14(21)12(19-18-9)8-17-15(22)11(16)7-10-5-3-2-4-6-10;/h2-6,9,11-14,18-21H,7-8,16H2,1H3,(H,17,22);1H/t9-,11-,12-,13+,14-;/m0./s1 RXNXIXAUQLPBHG-OBCAWDTESA-N CHEMBL1172578 750948 Cl.C[C@H]1NN[C@H](CO)[C@H](O)[C@H]1O InChI=1S/C6H14N2O3.ClH/c1-3-5(10)6(11)4(2-9)8-7-3;/h3-11H,2H2,1H3;1H/t3-,4-,5+,6-;/m0./s1 XKKYKSUELVHSJA-NHYSEZIISA-N CHEMBL1173830 750950 Cl.C[C@H]1NN[C@H](CO)[C@H](O)[C@H]1O InChI=1S/C6H14N2O3.ClH/c1-3-5(10)6(11)4(2-9)8-7-3;/h3-11H,2H2,1H3;1H/t3-,4+,5-,6+;/m1./s1 XKKYKSUELVHSJA-HRDKBJBWSA-N CHEMBL1405490 929374 Cl.CCOc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O4.ClH/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);1H APOMKGGHRZWUJF-UHFFFAOYSA-N CHEMBL1905914 1346485 Cl.CCOc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C18H25N3O4.ClH.H2/c1-3-25-14-4-5-16-15(12-14)17(19-13(2)22)18(23)21(16)7-6-20-8-10-24-11-9-20;;/h4-5,12,17H,3,6-11H2,1-2H3,(H,19,22);2*1H BNEUFMCRXILRAO-UHFFFAOYSA-N CHEMBL1344648 868532 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Br)cc13 InChI=1S/C16H20BrN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H UPPVUPVMESYBQL-UHFFFAOYSA-N CHEMBL1891433 1332004 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Br)cc13 InChI=1S/C16H20BrN3O3.ClH.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;;/h2-3,10,15H,4-9H2,1H3,(H,18,21);2*1H FEHJEHILCHUYAI-UHFFFAOYSA-N CHEMBL1372651 896535 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Cl)cc13 InChI=1S/C16H20ClN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H MOMSUXVZNARWCB-UHFFFAOYSA-N CHEMBL1896081 1336652 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(Cl)cc13 InChI=1S/C16H20ClN3O3.ClH.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;;/h2-3,10,15H,4-9H2,1H3,(H,18,21);2*1H OWVRRBNKXKYOAN-UHFFFAOYSA-N CHEMBL1302463 826347 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(F)cc13 InChI=1S/C16H20FN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H FAQGPGQGIRRZQZ-UHFFFAOYSA-N CHEMBL1897184 1337755 Cl.CC(=O)NC1C(=O)N(CCN2CCOCC2)c3ccc(F)cc13 InChI=1S/C16H20FN3O3.ClH.H2/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;;/h2-3,10,15H,4-9H2,1H3,(H,18,21);2*1H ABXMNLNHAUJKMQ-UHFFFAOYSA-N CHEMBL1818521 1270720 ClCC(=O)NCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O InChI=1S/C18H29ClN2O5/c19-13-17(24)20-10-7-5-3-1-2-4-6-8-14(22)12-16(23)21-15-9-11-26-18(15)25/h15H,1-13H2,(H,20,24)(H,21,23)/t15-/m0/s1 FMEFMSUNWVCETI-HNNXBMFYSA-N CHEMBL1823940 1274036 ClCC(=O)NCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O InChI=1S/C18H29ClN2O5/c19-13-17(24)20-10-7-5-3-1-2-4-6-8-14(22)12-16(23)21-15-9-11-26-18(15)25/h15H,1-13H2,(H,20,24)(H,21,23)/t15-/m0/s1 FMEFMSUNWVCETI-HNNXBMFYSA-N CHEMBL485371 613970 Cl.Cl.CCCCCCCC\C=C/CCCCCC[C@@H](N)CN InChI=1S/C18H38N2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19;;/h9-10,18H,2-8,11-17,19-20H2,1H3;2*1H/b10-9-;;/t18-;;/m1../s1 RORIDYPNTSDHHX-JTISYIOMSA-N CHEMBL500707 613969 Cl.Cl.CCCCCCCC\C=C/CCCCCC[C@@H](N)CN InChI=1S/C18H38N2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19;;/h9-10,18H,2-8,11-17,19-20H2,1H3;2*1H/b10-9-;;/t18-;;/m0../s1 RORIDYPNTSDHHX-FHAJEAJGSA-N CHEMBL538452 667057 Cl.Cl.C[C@H]1N[C@H](CCCCCCCCCC[C@H]2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)CN4CCC[C@H]24)CC[C@@H]1O InChI=1S/C40H75N3O2.2ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;;/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3;2*1H/t32-,33+,35-,36+,37-,38+,39-,40-;;/m1../s1 MEZORUBSKPDZIK-YTOCAVDVSA-N CHEMBL559133 659958 Cl.Cl.C[C@H]1N[C@H](CCCCCCCCCC[C@H]2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)CN4CCC[C@H]24)CC[C@@H]1O InChI=1S/C40H75N3O2.2ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;;/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3;2*1H/t32-,33-,35+,36+,37+,38-,39+,40+;;/m0../s1 MEZORUBSKPDZIK-QXQUYBAYSA-N CHEMBL1477006 1000890 Cl.Cl.C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2 InChI=1S/C14H21N3O.2ClH/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H/t10-,11?,12-;;/m1../s1 IDDDVXIUIXWAGJ-JXIQBYSYSA-N CHEMBL536267 649009 Cl.Cl.C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2 InChI=1S/C14H21N3O.2ClH/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H/t10-,11?,12?;;/m1../s1 IDDDVXIUIXWAGJ-DDSAHXNVSA-N CHEMBL536773 650064 Cl.Cl.Cl.Cl.C[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]12C)NCCCNCCCCN InChI=1S/C29H56N4O4S.4ClH/c1-20(19-37-38(34,35)36)23-7-8-24-27-25(10-12-29(23,24)3)28(2)11-9-22(17-21(28)18-26(27)31)33-16-6-15-32-14-5-4-13-30;;;;/h20-27,32-33H,4-19,30-31H2,1-3H3,(H,34,35,36);4*1H/t20-,21-,22-,23-,24+,25+,26-,27+,28+,29-;;;;/m1..../s1 BBJSXPTUCMCCDW-NSRRCIKGSA-N CHEMBL537457 650092 Cl.Cl.Cl.Cl.C[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](N)C[C@@H]4C[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]12C)NCCCNCCCCN InChI=1S/C29H56N4O4S.4ClH/c1-20(19-37-38(34,35)36)23-7-8-24-27-25(10-12-29(23,24)3)28(2)11-9-22(17-21(28)18-26(27)31)33-16-6-15-32-14-5-4-13-30;;;;/h20-27,32-33H,4-19,30-31H2,1-3H3,(H,34,35,36);4*1H/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29-;;;;/m1..../s1 BBJSXPTUCMCCDW-ABQZPDIRSA-N CHEMBL540270 650837 Cl.CN1C2CCC1[C@@H](COC(c3ccccc3)c4ccccc4)C(C2)c5ccc(Cl)cc5 InChI=1S/C28H30ClNO.ClH/c1-30-24-16-17-27(30)26(25(18-24)20-12-14-23(29)15-13-20)19-31-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-15,24-28H,16-19H2,1H3;1H SJBRVEJXPOIOEW-UHFFFAOYSA-N CHEMBL558823 651011 Cl.CN1C2CCC1[C@@H](COC(c3ccccc3)c4ccccc4)C(C2)c5ccc(Cl)cc5 InChI=1S/C28H30ClNO.ClH/c1-30-24-16-17-27(30)26(25(18-24)20-12-14-23(29)15-13-20)19-31-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-15,24-28H,16-19H2,1H3;1H/t24?,25?,26-,27?;/m0./s1 SJBRVEJXPOIOEW-PXMMJQJFSA-N CHEMBL537994 651046 Cl.CN1C2CCC1[C@@H](COC(c3ccccc3)c4ccc(Cl)cc4)C(C2)c5ccc(C)cc5 InChI=1S/C29H32ClNO.ClH/c1-20-8-10-21(11-9-20)26-18-25-16-17-28(31(25)2)27(26)19-32-29(22-6-4-3-5-7-22)23-12-14-24(30)15-13-23;/h3-15,25-29H,16-19H2,1-2H3;1H/t25?,26?,27-,28?,29?;/m0./s1 IGOCRUQJMKYUIC-ZIGFRBMVSA-N CHEMBL556017 644624 Cl.CN1C2CCC1[C@@H](COC(c3ccccc3)c4ccc(Cl)cc4)C(C2)c5ccc(C)cc5 InChI=1S/C29H32ClNO.ClH/c1-20-8-10-21(11-9-20)26-18-25-16-17-28(31(25)2)27(26)19-32-29(22-6-4-3-5-7-22)23-12-14-24(30)15-13-23;/h3-15,25-29H,16-19H2,1-2H3;1H IGOCRUQJMKYUIC-UHFFFAOYSA-N CHEMBL1823365 1273455 Cl.CN1CCC[C@@H]1CCn2ccc3ccc(NC(=N)c4cccs4)cc23 InChI=1S/C20H24N4S.ClH/c1-23-10-2-4-17(23)9-12-24-11-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;/h3,5-8,11,13-14,17H,2,4,9-10,12H2,1H3,(H2,21,22);1H/t17-;/m1./s1 URBXCVMMKQDIQG-UNTBIKODSA-N CHEMBL1835118 1279169 Cl.CN1CCC[C@@H]1CCn2ccc3ccc(NC(=N)c4cccs4)cc23 InChI=1S/C20H24N4S.ClH/c1-23-10-2-4-17(23)9-12-24-11-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;/h3,5-8,11,13-14,17H,2,4,9-10,12H2,1H3,(H2,21,22);1H/t17-;/m1./s1 URBXCVMMKQDIQG-UNTBIKODSA-N CHEMBL1200462 774413 Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13 InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+; MHNSPTUQQIYJOT-SJDTYFKWSA-N CHEMBL1628234 1151125 Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13 InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H MHNSPTUQQIYJOT-UHFFFAOYSA-N CHEMBL558329 668021 Cl.CNC[C@@H]1C[C@@]1(Oc2cccc3ccccc23)c4cccs4 InChI=1S/C19H19NOS.ClH/c1-20-13-15-12-19(15,18-10-5-11-22-18)21-17-9-4-7-14-6-2-3-8-16(14)17;/h2-11,15,20H,12-13H2,1H3;1H/t15-,19+;/m1./s1 UOLFASMVWNZYMB-WSCVZUBPSA-N CHEMBL558525 668022 Cl.CNC[C@@H]1C[C@@]1(Oc2cccc3ccccc23)c4cccs4 InChI=1S/C19H19NOS.ClH/c1-20-13-15-12-19(15,18-10-5-11-22-18)21-17-9-4-7-14-6-2-3-8-16(14)17;/h2-11,15,20H,12-13H2,1H3;1H/t15-,19-;/m1./s1 UOLFASMVWNZYMB-AEFICSSHSA-N CHEMBL592167 704534 Cl.CNC[C@@H](O)[C@@H](N1C[C@H](C)c2ccccc12)c3cccc(F)c3 InChI=1S/C19H23FN2O.ClH/c1-13-12-22(17-9-4-3-8-16(13)17)19(18(23)11-21-2)14-6-5-7-15(20)10-14;/h3-10,13,18-19,21,23H,11-12H2,1-2H3;1H/t13-,18+,19-;/m0./s1 GNEJBSYNDIMJCO-WKXZFPGYSA-N CHEMBL599813 704460 Cl.CNC[C@@H](O)[C@@H](N1C[C@H](C)c2ccccc12)c3cccc(F)c3 InChI=1S/C19H23FN2O.ClH/c1-13-12-22(17-9-4-3-8-16(13)17)19(18(23)11-21-2)14-6-5-7-15(20)10-14;/h3-10,13,18-19,21,23H,11-12H2,1-2H3;1H/t13-,18-,19+;/m1./s1 GNEJBSYNDIMJCO-BGUVMLPUSA-N CHEMBL537709 650425 Cl.CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccccc3N=C=S InChI=1S/C20H27N3OS.ClH/c1-22(18-10-4-5-11-19(18)23-12-6-7-13-23)20(24)14-16-8-2-3-9-17(16)21-15-25;/h2-3,8-9,18-19H,4-7,10-14H2,1H3;1H/t18-,19-;/m1./s1 WYXBLFJGECNLJY-STYNFMPRSA-N CHEMBL540763 650505 Cl.CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccccc3N=C=S InChI=1S/C20H27N3OS.ClH/c1-22(18-10-4-5-11-19(18)23-12-6-7-13-23)20(24)14-16-8-2-3-9-17(16)21-15-25;/h2-3,8-9,18-19H,4-7,10-14H2,1H3;1H/t18-,19-;/m0./s1 WYXBLFJGECNLJY-HLRBRJAUSA-N CHEMBL1200401 774352 Cl.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56 InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1 UAIXRPCCYXNJMQ-RZIPZOSSSA-N CHEMBL1237067 799418 Cl.CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56 InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29?;/m1./s1 UAIXRPCCYXNJMQ-CHLZSUIASA-N CHEMBL540259 650655 Cl.COc1cc2CCN[C@H](C)c2cc1OC InChI=1S/C12H17NO2.ClH/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8;/h6-8,13H,4-5H2,1-3H3;1H/t8-;/m1./s1 UJXLTDHDLUBZBL-DDWIOCJRSA-N CHEMBL555788 644337 Cl.COc1cc2CCN[C@H](C)c2cc1OC InChI=1S/C12H17NO2.ClH/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8;/h6-8,13H,4-5H2,1-3H3;1H/t8-;/m0./s1 UJXLTDHDLUBZBL-QRPNPIFTSA-N CHEMBL541793 650783 Cl.COc1ccc2CC3[C@@H]4C[C@@H](C)C(=O)CC4(CCN3CC5CC5)c2c1 InChI=1S/C22H29NO2.ClH/c1-14-9-19-20-10-16-5-6-17(25-2)11-18(16)22(19,12-21(14)24)7-8-23(20)13-15-3-4-15;/h5-6,11,14-15,19-20H,3-4,7-10,12-13H2,1-2H3;1H/t14-,19-,20?,22?;/m1./s1 YSKRPFMUPHKGKB-YUZQYDGNSA-N CHEMBL557830 650740 Cl.COc1ccc2CC3[C@@H]4C[C@@H](C)C(=O)CC4(CCN3CC5CC5)c2c1 InChI=1S/C22H29NO2.ClH/c1-14-9-19-20-10-16-5-6-17(25-2)11-18(16)22(19,12-21(14)24)7-8-23(20)13-15-3-4-15;/h5-6,11,14-15,19-20H,3-4,7-10,12-13H2,1-2H3;1H/t14-,19-,20?,22?;/m0./s1 YSKRPFMUPHKGKB-PXPNJEHTSA-N CHEMBL540012 650833 Cl.COc1ccc2CC3[C@@H]4C[C@@H](C)C(=O)CC4(CCN3CC5CCC5)c2c1 InChI=1S/C23H31NO2.ClH/c1-15-10-20-21-11-17-6-7-18(26-2)12-19(17)23(20,13-22(15)25)8-9-24(21)14-16-4-3-5-16;/h6-7,12,15-16,20-21H,3-5,8-11,13-14H2,1-2H3;1H/t15-,20-,21?,23?;/m0./s1 NPGFFSKWKGUCGN-DRTKDVDYSA-N CHEMBL554171 650689 Cl.COc1ccc2CC3[C@@H]4C[C@@H](C)C(=O)CC4(CCN3CC5CCC5)c2c1 InChI=1S/C23H31NO2.ClH/c1-15-10-20-21-11-17-6-7-18(26-2)12-19(17)23(20,13-22(15)25)8-9-24(21)14-16-4-3-5-16;/h6-7,12,15-16,20-21H,3-5,8-11,13-14H2,1-2H3;1H/t15-,20-,21?,23?;/m1./s1 NPGFFSKWKGUCGN-LVAYIHMLSA-N CHEMBL538987 650809 Cl.COc1ccc2CC3[C@@H]4[C@@H](C)[C@@H](C)C(=O)CC4(CCN3CC5CC5)c2c1 InChI=1S/C23H31NO2.ClH/c1-14-15(2)22-20-10-17-6-7-18(26-3)11-19(17)23(22,12-21(14)25)8-9-24(20)13-16-4-5-16;/h6-7,11,14-16,20,22H,4-5,8-10,12-13H2,1-3H3;1H/t14-,15-,20?,22-,23?;/m0./s1 ALGVIDKZIANBEQ-MSXVKMQISA-N CHEMBL555537 644185 Cl.COc1ccc2CC3[C@@H]4[C@@H](C)[C@@H](C)C(=O)CC4(CCN3CC5CC5)c2c1 InChI=1S/C23H31NO2.ClH/c1-14-15(2)22-20-10-17-6-7-18(26-3)11-19(17)23(22,12-21(14)25)8-9-24(20)13-16-4-5-16;/h6-7,11,14-16,20,22H,4-5,8-10,12-13H2,1-3H3;1H/t14-,15-,20?,22-,23?;/m1./s1 ALGVIDKZIANBEQ-OETQXNEPSA-N CHEMBL542079 643990 Cl.COc1ccc2CC3[C@@H]4[C@@H](C)[C@@H](C)C(=O)CC4(CCN3CC5CCC5)c2c1 InChI=1S/C24H33NO2.ClH/c1-15-16(2)23-21-11-18-7-8-19(27-3)12-20(18)24(23,13-22(15)26)9-10-25(21)14-17-5-4-6-17;/h7-8,12,15-17,21,23H,4-6,9-11,13-14H2,1-3H3;1H/t15-,16-,21?,23-,24?;/m0./s1 PZAOOKHWDBFLID-JQUPIAMDSA-N CHEMBL554658 644113 Cl.COc1ccc2CC3[C@@H]4[C@@H](C)[C@@H](C)C(=O)CC4(CCN3CC5CCC5)c2c1 InChI=1S/C24H33NO2.ClH/c1-15-16(2)23-21-11-18-7-8-19(27-3)12-20(18)24(23,13-22(15)26)9-10-25(21)14-17-5-4-6-17;/h7-8,12,15-17,21,23H,4-6,9-11,13-14H2,1-3H3;1H/t15-,16-,21?,23-,24?;/m1./s1 PZAOOKHWDBFLID-LKQMKFRWSA-N CHEMBL1727666 1208397 Cl.COc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C17H23N3O4.ClH/c1-12(21)18-16-14-11-13(23-2)3-4-15(14)20(17(16)22)6-5-19-7-9-24-10-8-19;/h3-4,11,16H,5-10H2,1-2H3,(H,18,21);1H QWZKYHSCBNSESR-UHFFFAOYSA-N CHEMBL1876543 1317114 Cl.COc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C17H23N3O4.ClH.H2/c1-12(21)18-16-14-11-13(23-2)3-4-15(14)20(17(16)22)6-5-19-7-9-24-10-8-19;;/h3-4,11,16H,5-10H2,1-2H3,(H,18,21);2*1H BQDMDJVMYRMFDD-UHFFFAOYSA-N CHEMBL1082347 733480 Cl.CO[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2.ClH/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17;/h11-15,18H,2-8,10H2,1H3;1H/t11-,12+,13+,14-,15-;/m0./s1 BXAVZUDRELSKOC-JQZPJOISSA-N CHEMBL1082653 733398 Cl.CO[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2.ClH/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17;/h11-15,18H,2-8,10H2,1H3;1H/t11-,12+,13-,14-,15+;/m0./s1 BXAVZUDRELSKOC-LORLDUPWSA-N CHEMBL1082346 733479 Cl.CO[C@@H]1C[C@H]2C[C@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2.ClH/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17;/h11-15,18H,2-8,10H2,1H3;1H/t11-,12+,13-,14-,15-;/m0./s1 BXAVZUDRELSKOC-AZJWHTLTSA-N CHEMBL1082348 733481 Cl.CO[C@@H]1C[C@H]2C[C@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2.ClH/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17;/h11-15,18H,2-8,10H2,1H3;1H/t11-,12+,13+,14-,15+;/m0./s1 BXAVZUDRELSKOC-NAJUNDFMSA-N CHEMBL539498 650733 Cl.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc2c[nH]cn2)C(C)C InChI=1S/C30H46N6O6.ClH/c1-18(2)11-21(34-28(39)24(31)14-22-16-32-17-33-22)13-23(37)15-26(38)36-27(19(3)4)29(40)35-25(30(41)42-5)12-20-9-7-6-8-10-20;/h6-10,16-19,21,23-25,27,37H,11-15,31H2,1-5H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38);1H/t21?,23?,24-,25+,27+;/m0./s1 NPMXEAJZYZAYGH-UEZMJICJSA-N CHEMBL541790 650692 Cl.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(CC(C)C)NC(=O)[C@@H](N)Cc2c[nH]cn2)C(C)C InChI=1S/C30H46N6O6.ClH/c1-18(2)11-21(34-28(39)24(31)14-22-16-32-17-33-22)13-23(37)15-26(38)36-27(19(3)4)29(40)35-25(30(41)42-5)12-20-9-7-6-8-10-20;/h6-10,16-19,21,23-25,27,37H,11-15,31H2,1-5H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38);1H/t21?,23?,24-,25-,27-;/m0./s1 NPMXEAJZYZAYGH-OTIRLXQDSA-N CHEMBL545630 644075 Cl.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(N)CC(C)C)C(C)C InChI=1S/C24H39N3O5.ClH/c1-15(2)11-18(25)13-19(28)14-21(29)27-22(16(3)4)23(30)26-20(24(31)32-5)12-17-9-7-6-8-10-17;/h6-10,15-16,18-20,22,28H,11-14,25H2,1-5H3,(H,26,30)(H,27,29);1H/t18?,19?,20-,22-;/m0./s1 FDEZDOKBJVZXCH-UMNKTDAISA-N CHEMBL558204 650700 Cl.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(O)CC(N)CC(C)C)C(C)C InChI=1S/C24H39N3O5.ClH/c1-15(2)11-18(25)13-19(28)14-21(29)27-22(16(3)4)23(30)26-20(24(31)32-5)12-17-9-7-6-8-10-17;/h6-10,15-16,18-20,22,28H,11-14,25H2,1-5H3,(H,26,30)(H,27,29);1H/t18?,19?,20-,22-;/m1./s1 FDEZDOKBJVZXCH-RIGSDXTBSA-N CHEMBL537265 650435 Cl.CO\N=C\1/CN(C[C@]1(C)CN)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 InChI=1S/C19H22FN5O4.ClH/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17;/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);1H/b23-14+;/t19-;/m0./s1 ACLWIYMAGWBFBX-YKEVOXPZSA-N CHEMBL538717 650473 Cl.CO\N=C\1/CN(C[C@]1(C)CN)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 InChI=1S/C19H22FN5O4.ClH/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17;/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28);1H/b23-14+;/t19-;/m1./s1 ACLWIYMAGWBFBX-LSCJKQPPSA-N CHEMBL544365 647235 Cl.CS(=O)(=O)N[C@H]1CCN2CCc3ccccc3[C@@H]2C1 InChI=1S/C14H20N2O2S.ClH/c1-19(17,18)15-12-7-9-16-8-6-11-4-2-3-5-13(11)14(16)10-12;/h2-5,12,14-15H,6-10H2,1H3;1H/t12-,14-;/m0./s1 CXERUAIEJZTNIW-KYSPHBLOSA-N CHEMBL544366 647236 Cl.CS(=O)(=O)N[C@H]1CCN2CCc3ccccc3[C@@H]2C1 InChI=1S/C14H20N2O2S.ClH/c1-19(17,18)15-12-7-9-16-8-6-11-4-2-3-5-13(11)14(16)10-12;/h2-5,12,14-15H,6-10H2,1H3;1H/t12-,14+;/m1./s1 CXERUAIEJZTNIW-OJMBIDBESA-N CHEMBL1524085 1047969 Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1 InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15-; MCTQNEBFZMBRSQ-YFKNTREVSA-N CHEMBL1682185 1172203 Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1 InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15+; MCTQNEBFZMBRSQ-GEEYTBSJSA-N CHEMBL1201022 774973 Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1 InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+; QQBPIHBUCMDKFG-GEEYTBSJSA-N CHEMBL1606101 1129985 Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1 InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H QQBPIHBUCMDKFG-UHFFFAOYSA-N CHEMBL1256876 805869 Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1 BWHPNJVKFAPVOG-QYFJGNGUSA-N CHEMBL1316141 840025 Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20-;/m0./s1 BWHPNJVKFAPVOG-JGDZZCPMSA-N CHEMBL541279 650773 Cl.N[C@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F InChI=1S/C19H15F3N4O3.ClH/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);1H/t10-;/m0./s1 CIHZSSCESOLBRQ-PPHPATTJSA-N CHEMBL544247 644510 Cl.N[C@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F InChI=1S/C19H15F3N4O3.ClH/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);1H/t10-;/m1./s1 CIHZSSCESOLBRQ-HNCPQSOCSA-N CHEMBL543795 644830 Cl.O[C@@]1(CCN2C[C@@H](CC[C@H]2C1)c3ccccc3Cl)c4ccccc4 InChI=1S/C21H24ClNO.ClH/c22-20-9-5-4-8-19(20)16-10-11-18-14-21(24,12-13-23(18)15-16)17-6-2-1-3-7-17;/h1-9,16,18,24H,10-15H2;1H/t16-,18+,21+;/m0./s1 DXGALIUALQUHCE-RXAZHXIWSA-N CHEMBL558780 650340 Cl.O[C@@]1(CCN2C[C@@H](CC[C@H]2C1)c3ccccc3Cl)c4ccccc4 InChI=1S/C21H24ClNO.ClH/c22-20-9-5-4-8-19(20)16-10-11-18-14-21(24,12-13-23(18)15-16)17-6-2-1-3-7-17;/h1-9,16,18,24H,10-15H2;1H/t16-,18+,21-;/m0./s1 DXGALIUALQUHCE-DAXZZMJZSA-N CHEMBL563980 654424 Cl.OC[C@@H](O)CN1C(=O)N(C2CCN(C[C@@H]3[C@@H]4CC[C@@H](C4)C35CC5)CC2)c6ccccc16 InChI=1S/C25H35N3O3.ClH/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25;/h1-4,17-21,29-30H,5-16H2;1H/t17-,18+,20-,21-;/m0./s1 ZCNKPALYFZNAFQ-ZCDMFCAKSA-N CHEMBL564840 659652 Cl.OC[C@@H](O)CN1C(=O)N(C2CCN(C[C@@H]3[C@@H]4CC[C@@H](C4)C35CC5)CC2)c6ccccc16 InChI=1S/C25H35N3O3.ClH/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25;/h1-4,17-21,29-30H,5-16H2;1H/t17-,18+,20+,21-;/m0./s1 ZCNKPALYFZNAFQ-DBKRXAPLSA-N CHEMBL552681 645012 Cl.O=C(NC1CCC(CCN2CCc3ccc(cc3C2)C#N)CC1)\C=C\c4c[nH]c5ccccc45 InChI=1S/C29H32N4O.ClH/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28;/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34);1H/b12-9+;/t21?,26-; MLOJMGRBNVOXNC-XRLCHIBQSA-N CHEMBL580694 643146 Cl.O=C(NC1CCC(CCN2CCc3ccc(cc3C2)C#N)CC1)\C=C\c4c[nH]c5ccccc45 InChI=1S/C29H32N4O.ClH/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28;/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34);1H/b12-9+; MLOJMGRBNVOXNC-NBYYMMLRSA-N CHEMBL1626839 1149730 Cl.[O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCNCC2)c(c1)[N+](=O)[O-] InChI=1S/C10H12N6O6.ClH/c17-14(18)8-1-2-10(9(7-8)15(19)20)22-12-16(21)13-5-3-11-4-6-13;/h1-2,7,11H,3-6H2;1H MXFJIYADBQRYJT-UHFFFAOYSA-N CHEMBL535162 649443 Cl.[O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCNCC2)c(c1)[N+](=O)[O-] InChI=1S/C10H12N6O6.ClH/c17-14(18)8-1-2-10(9(7-8)15(19)20)22-12-16(21)13-5-3-11-4-6-13;/h1-2,7,11H,3-6H2;1H/b16-12+; MXFJIYADBQRYJT-CLNHMMGSSA-N CHEMBL1488871 1012755 Cl.[O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1 InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H PPSVFZXMDMUIGB-UHFFFAOYSA-N CHEMBL538843 653410 Cl.[O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1 InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H/b14-7+; PPSVFZXMDMUIGB-FJUODKGNSA-N CHEMBL606826 709415 CN1C2CC[C@@H]1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16?,18-,19+,20+/m0/s1 CUWDCKZGAWYXEX-PKEJDKSOSA-N CHEMBL606828 709417 CN1C2CC[C@@H]1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16?,18-,19-,20+/m0/s1 CUWDCKZGAWYXEX-BRLUZMBRSA-N CHEMBL606927 709424 CN1C2CC[C@@H]1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16?,18-,19+,20-/m1/s1 CUWDCKZGAWYXEX-ZNBHLAFESA-N CHEMBL111529 277386 CN1CC2C[C@H](CC1C2)OC(=O)C InChI=1S/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3/t8?,9?,10-/m0/s1 FSBJEHDHWKZHJV-RTBKNWGFSA-N CHEMBL325322 277141 CN1CC2C[C@H](CC1C2)OC(=O)C InChI=1S/C10H17NO2/c1-7(12)13-10-4-8-3-9(5-10)11(2)6-8/h8-10H,3-6H2,1-2H3/t8?,9?,10-/m1/s1 FSBJEHDHWKZHJV-UDNWOFFPSA-N CHEMBL110808 277411 CN1CC2C[C@H](CC1C2)OC(=O)C(c3ccccc3)c4ccccc4 InChI=1S/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/t16?,19?,20-/m1/s1 PCEDEEWEONTUHP-RRWXTXHCSA-N CHEMBL326640 277412 CN1CC2C[C@H](CC1C2)OC(=O)C(c3ccccc3)c4ccccc4 InChI=1S/C22H25NO2/c1-23-15-16-12-19(23)14-20(13-16)25-22(24)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3/t16?,19?,20-/m0/s1 PCEDEEWEONTUHP-GQOXECLESA-N CHEMBL110339 277413 CN1CC2C[C@H](CC1C2)OC(=O)C(C)(c3ccccc3)c4ccccc4 InChI=1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3/t17?,20?,21-/m1/s1 WOMCGBFNBSIIEA-FBPXKMNZSA-N CHEMBL320611 277460 CN1CC2C[C@H](CC1C2)OC(=O)C(C)(c3ccccc3)c4ccccc4 InChI=1S/C23H27NO2/c1-23(18-9-5-3-6-10-18,19-11-7-4-8-12-19)22(25)26-21-14-17-13-20(15-21)24(2)16-17/h3-12,17,20-21H,13-16H2,1-2H3/t17?,20?,21-/m0/s1 WOMCGBFNBSIIEA-JITJBCMDSA-N CHEMBL318812 277399 CN1CC2C[C@H](CC1C2)OC(=O)C(O)(c3ccccc3)c4ccccc4 InChI=1S/C22H25NO3/c1-23-15-16-12-19(23)14-20(13-16)26-21(24)22(25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3/t16?,19?,20-/m0/s1 XXWOCVWJOICKHA-GQOXECLESA-N CHEMBL321214 277398 CN1CC2C[C@H](CC1C2)OC(=O)C(O)(c3ccccc3)c4ccccc4 InChI=1S/C22H25NO3/c1-23-15-16-12-19(23)14-20(13-16)26-21(24)22(25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3/t16?,19?,20-/m1/s1 XXWOCVWJOICKHA-RRWXTXHCSA-N CHEMBL606741 709868 CN1CC[C@@]23[C@@H]4Cc5c([nH]c6ccccc56)[C@@H]2Oc7c(O)ccc(C[C@H]14)c37 InChI=1S/C23H22N2O2/c1-25-9-8-23-15-11-14-13-4-2-3-5-16(13)24-20(14)22(23)27-21-18(26)7-6-12(19(21)23)10-17(15)25/h2-7,15,17,22,24,26H,8-11H2,1H3/t15-,17+,22+,23-/m0/s1 LGKQZPYRRAWJJB-LSQVQBOPSA-N CHEMBL607396 709642 CN1CC[C@@]23[C@@H]4Cc5c([nH]c6ccccc56)[C@@H]2Oc7c(O)ccc(C[C@H]14)c37 InChI=1S/C23H22N2O2/c1-25-9-8-23-15-11-14-13-4-2-3-5-16(13)24-20(14)22(23)27-21-18(26)7-6-12(19(21)23)10-17(15)25/h2-7,15,17,22,24,26H,8-11H2,1H3/t15-,17+,22-,23-/m0/s1 LGKQZPYRRAWJJB-JOXUJNMQSA-N CHEMBL606821 709335 CN1CC[C@@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CC[C@@H]4N)c35 InChI=1S/C17H22N2O3/c1-19-7-6-16-13-9-2-3-11(20)14(13)22-15(16)10(18)4-5-17(16,21)12(19)8-9/h2-3,10,12,15,20-21H,4-8,18H2,1H3/t10-,12+,15-,16-,17+/m0/s1 KMVAXAKRXABEMD-NZQXGWJPSA-N CHEMBL606822 709336 CN1CC[C@@]23[C@@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CC[C@@H]4N)c35 InChI=1S/C17H22N2O3/c1-19-7-6-16-13-9-2-3-11(20)14(13)22-15(16)10(18)4-5-17(16,21)12(19)8-9/h2-3,10,12,15,20-21H,4-8,18H2,1H3/t10-,12-,15+,16+,17-/m1/s1 KMVAXAKRXABEMD-BGMJHJHJSA-N CHEMBL1316579 840463 CN1CCc2cc3OCOc3cc2[C@@H]1[C@H]4OC(=O)c5c6OCOc6ccc45 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m1/s1 IYGYMKDQCDOMRE-MSOLQXFVSA-N CHEMBL417990 114888 CN1CCc2cc3OCOc3cc2[C@@H]1[C@H]4OC(=O)c5c6OCOc6ccc45 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 IYGYMKDQCDOMRE-ZWKOTPCHSA-N CHEMBL1864340 1304911 Cn1ccc2c(\C=C\c3ccc(F)cc3)cc4C5CCC(O5)c4c12 InChI=1S/C21H18FNO/c1-23-11-10-16-14(5-2-13-3-6-15(22)7-4-13)12-17-18-8-9-19(24-18)20(17)21(16)23/h2-7,10-12,18-19H,8-9H2,1H3 UOABJNIFBBMELE-UHFFFAOYSA-N CHEMBL1899991 1340562 Cn1ccc2c(\C=C\c3ccc(F)cc3)cc4C5CCC(O5)c4c12 InChI=1S/C21H18FNO/c1-23-11-10-16-14(5-2-13-3-6-15(22)7-4-13)12-17-18-8-9-19(24-18)20(17)21(16)23/h2-7,10-12,18-19H,8-9H2,1H3/b5-2+ UOABJNIFBBMELE-GORDUTHDSA-N CHEMBL1193455 767405 CN1CC[C@@]2(CCC[C@@H]1C2)c3cccc(O)c3 InChI=1S/C15H21NO/c1-16-9-8-15(7-3-5-13(16)11-15)12-4-2-6-14(17)10-12/h2,4,6,10,13,17H,3,5,7-9,11H2,1H3/t13-,15-/m1/s1 ZQJGRSYDDMBMPJ-UKRRQHHQSA-N CHEMBL607318 709379 CN1CC[C@@]2(CCC[C@@H]1C2)c3cccc(O)c3 InChI=1S/C15H21NO/c1-16-9-8-15(7-3-5-13(16)11-15)12-4-2-6-14(17)10-12/h2,4,6,10,13,17H,3,5,7-9,11H2,1H3/t13-,15+/m0/s1 ZQJGRSYDDMBMPJ-DZGCQCFKSA-N CHEMBL498100 623034 CN1CCc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H]1C6=O)c5c4)c3 InChI=1S/C28H25N5O2/c1-31-11-9-22-16-30-18-32(22)17-19-5-6-21(15-29)27(13-19)35-23-8-7-20-3-2-4-25(24(20)14-23)33-12-10-26(31)28(33)34/h2-8,13-14,16,18,26H,9-12,17H2,1H3/t26-/m1/s1 WLEUBRYSZJGDFY-AREMUKBSSA-N CHEMBL525368 622971 CN1CCc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H]1C6=O)c5c4)c3 InChI=1S/C28H25N5O2/c1-31-11-9-22-16-30-18-32(22)17-19-5-6-21(15-29)27(13-19)35-23-8-7-20-3-2-4-25(24(20)14-23)33-12-10-26(31)28(33)34/h2-8,13-14,16,18,26H,9-12,17H2,1H3/t26-/m0/s1 WLEUBRYSZJGDFY-SANMLTNESA-N CHEMBL608530 708576 CN1CCCC[C@H]1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-] InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26?/m0/s1 SLVMESMUVMCQIY-AJWVYOOVSA-N CHEMBL611207 708581 CN1CCCC[C@H]1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-] InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26?/m1/s1 SLVMESMUVMCQIY-DIERRCTGSA-N CHEMBL3 100115 CN1CCC[C@H]1c2cccnc2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N CHEMBL9732 106228 CN1CCC[C@H]1c2cccnc2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1 SNICXCGAKADSCV-SNVBAGLBSA-N CHEMBL606637 710066 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc23 InChI=1S/C24H25N3O2S/c1-27-12-4-7-21(27)13-19-16-25-24-11-9-20(15-23(19)24)26-30(28,29)22-10-8-17-5-2-3-6-18(17)14-22/h2-3,5-6,8-11,14-16,21,25-26H,4,7,12-13H2,1H3/t21-/m1/s1 RIODAMKKYXEOCC-OAQYLSRUSA-N CHEMBL606817 710080 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc23 InChI=1S/C24H25N3O2S/c1-27-12-4-7-21(27)13-19-16-25-24-11-9-20(15-23(19)24)26-30(28,29)22-10-8-17-5-2-3-6-18(17)14-22/h2-3,5-6,8-11,14-16,21,25-26H,4,7,12-13H2,1H3/t21-/m0/s1 RIODAMKKYXEOCC-NRFANRHFSA-N CHEMBL606546 710058 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23 InChI=1S/C20H23N3O2S/c1-23-11-5-6-17(23)12-15-14-21-20-10-9-16(13-19(15)20)22-26(24,25)18-7-3-2-4-8-18/h2-4,7-10,13-14,17,21-22H,5-6,11-12H2,1H3/t17-/m1/s1 AEPVZNANVLFOQO-QGZVFWFLSA-N CHEMBL606706 710072 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccccc4)cc23 InChI=1S/C20H23N3O2S/c1-23-11-5-6-17(23)12-15-14-21-20-10-9-16(13-19(15)20)22-26(24,25)18-7-3-2-4-8-18/h2-4,7-10,13-14,17,21-22H,5-6,11-12H2,1H3/t17-/m0/s1 AEPVZNANVLFOQO-KRWDZBQOSA-N CHEMBL606559 710063 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)cc23 InChI=1S/C21H22F3N3O2S/c1-27-10-2-3-17(27)11-14-13-25-20-9-6-16(12-19(14)20)26-30(28,29)18-7-4-15(5-8-18)21(22,23)24/h4-9,12-13,17,25-26H,2-3,10-11H2,1H3/t17-/m1/s1 YUOITHDJQWZYHP-QGZVFWFLSA-N CHEMBL606815 710077 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)cc23 InChI=1S/C21H22F3N3O2S/c1-27-10-2-3-17(27)11-14-13-25-20-9-6-16(12-19(14)20)26-30(28,29)18-7-4-15(5-8-18)21(22,23)24/h4-9,12-13,17,25-26H,2-3,10-11H2,1H3/t17-/m0/s1 YUOITHDJQWZYHP-KRWDZBQOSA-N CHEMBL606557 710061 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4cccc(c4)C(F)(F)F)cc23 InChI=1S/C21H22F3N3O2S/c1-27-9-3-5-17(27)10-14-13-25-20-8-7-16(12-19(14)20)26-30(28,29)18-6-2-4-15(11-18)21(22,23)24/h2,4,6-8,11-13,17,25-26H,3,5,9-10H2,1H3/t17-/m1/s1 ZVQLQRWNPNZTMX-QGZVFWFLSA-N CHEMBL606765 710075 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4cccc(c4)C(F)(F)F)cc23 InChI=1S/C21H22F3N3O2S/c1-27-9-3-5-17(27)10-14-13-25-20-8-7-16(12-19(14)20)26-30(28,29)18-6-2-4-15(11-18)21(22,23)24/h2,4,6-8,11-13,17,25-26H,3,5,9-10H2,1H3/t17-/m0/s1 ZVQLQRWNPNZTMX-KRWDZBQOSA-N CHEMBL606547 710059 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccccc4Cl)cc23 InChI=1S/C20H22ClN3O2S/c1-24-10-4-5-16(24)11-14-13-22-19-9-8-15(12-17(14)19)23-27(25,26)20-7-3-2-6-18(20)21/h2-3,6-9,12-13,16,22-23H,4-5,10-11H2,1H3/t16-/m1/s1 JEYKBVBGFCMXAB-MRXNPFEDSA-N CHEMBL606763 710073 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccccc4Cl)cc23 InChI=1S/C20H22ClN3O2S/c1-24-10-4-5-16(24)11-14-13-22-19-9-8-15(12-17(14)19)23-27(25,26)20-7-3-2-6-18(20)21/h2-3,6-9,12-13,16,22-23H,4-5,10-11H2,1H3/t16-/m0/s1 JEYKBVBGFCMXAB-INIZCTEOSA-N CHEMBL606556 710060 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc23 InChI=1S/C20H22ClN3O2S/c1-24-9-3-5-17(24)10-14-13-22-20-8-7-16(12-19(14)20)23-27(25,26)18-6-2-4-15(21)11-18/h2,4,6-8,11-13,17,22-23H,3,5,9-10H2,1H3/t17-/m1/s1 HJRBYTHOWGFPSH-QGZVFWFLSA-N CHEMBL606764 710074 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc23 InChI=1S/C20H22ClN3O2S/c1-24-9-3-5-17(24)10-14-13-22-20-8-7-16(12-19(14)20)23-27(25,26)18-6-2-4-15(21)11-18/h2,4,6-8,11-13,17,22-23H,3,5,9-10H2,1H3/t17-/m0/s1 HJRBYTHOWGFPSH-KRWDZBQOSA-N CHEMBL606638 710067 CN1CCC[C@@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc23 InChI=1S/C20H21Cl2N3O2S/c1-25-8-2-3-15(25)9-13-12-23-20-7-4-14(10-17(13)20)24-28(26,27)16-5-6-18(21)19(22)11-16/h4-7,10-12,15,23-24H,2-3,8-9H2,1H3/t15-/m1/s1 LMRKUSRHDIWEGP-OAHLLOKOSA-N CHEMBL606818 710081 CN1CCC[C@@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc23 InChI=1S/C20H21Cl2N3O2S/c1-25-8-2-3-15(25)9-13-12-23-20-7-4-14(10-17(13)20)24-28(26,27)16-5-6-18(21)19(22)11-16/h4-7,10-12,15,23-24H,2-3,8-9H2,1H3/t15-/m0/s1 LMRKUSRHDIWEGP-HNNXBMFYSA-N CHEMBL606548 710064 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23 InChI=1S/C21H22F3N3O3S/c1-27-10-2-3-16(27)11-14-13-25-20-9-4-15(12-19(14)20)26-31(28,29)18-7-5-17(6-8-18)30-21(22,23)24/h4-9,12-13,16,25-26H,2-3,10-11H2,1H3/t16-/m1/s1 XHCMMJPZXZJLCC-MRXNPFEDSA-N CHEMBL606816 710078 CN1CCC[C@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23 InChI=1S/C21H22F3N3O3S/c1-27-10-2-3-16(27)11-14-13-25-20-9-4-15(12-19(14)20)26-31(28,29)18-7-5-17(6-8-18)30-21(22,23)24/h4-9,12-13,16,25-26H,2-3,10-11H2,1H3/t16-/m0/s1 XHCMMJPZXZJLCC-INIZCTEOSA-N CHEMBL551062 662383 CN1CCC[C@@H]1COc2cnc(Cl)c(OCc3ccc(Cl)nc3)c2 InChI=1S/C17H19Cl2N3O2/c1-22-6-2-3-13(22)11-23-14-7-15(17(19)21-9-14)24-10-12-4-5-16(18)20-8-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m1/s1 PLBWSQXHXCLSCU-CYBMUJFWSA-N CHEMBL563831 655314 CN1CCC[C@@H]1COc2cnc(Cl)c(OCc3ccc(Cl)nc3)c2 InChI=1S/C17H19Cl2N3O2/c1-22-6-2-3-13(22)11-23-14-7-15(17(19)21-9-14)24-10-12-4-5-16(18)20-8-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3/t13-/m0/s1 PLBWSQXHXCLSCU-ZDUSSCGKSA-N CHEMBL473705 624368 CN1CCC[C@@H]1C(=O)Nc2c(C)cccc2C InChI=1S/C14H20N2O/c1-10-6-4-7-11(2)13(10)15-14(17)12-8-5-9-16(12)3/h4,6-7,12H,5,8-9H2,1-3H3,(H,15,17)/t12-/m1/s1 YEFPZQNJYCVDAB-GFCCVEGCSA-N CHEMBL473706 624369 CN1CCC[C@@H]1C(=O)Nc2c(C)cccc2C InChI=1S/C14H20N2O/c1-10-6-4-7-11(2)13(10)15-14(17)12-8-5-9-16(12)3/h4,6-7,12H,5,8-9H2,1-3H3,(H,15,17)/t12-/m0/s1 YEFPZQNJYCVDAB-LBPRGKRZSA-N CHEMBL552505 663218 CN1CC[C@@H]2CN(C[C@@H]12)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C20H21N3/c1-22-11-10-18-13-23(14-20(18)22)19-8-6-17(7-9-19)16-4-2-15(12-21)3-5-16/h2-9,18,20H,10-11,13-14H2,1H3/t18-,20+/m0/s1 OTUQJXJHMKWSBD-AZUAARDMSA-N CHEMBL560357 657918 CN1CC[C@@H]2CN(C[C@@H]12)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C20H21N3/c1-22-11-10-18-13-23(14-20(18)22)19-8-6-17(7-9-19)16-4-2-15(12-21)3-5-16/h2-9,18,20H,10-11,13-14H2,1H3/t18-,20+/m1/s1 OTUQJXJHMKWSBD-QUCCMNQESA-N CHEMBL558664 666440 CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1 HMOAZJHSXXENHE-KRWDZBQOSA-N CHEMBL563341 659265 CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m1/s1 HMOAZJHSXXENHE-QGZVFWFLSA-N CHEMBL561028 659655 CN1C[C@@H]2CC[C@@H]3c4ccc(cc4CC[C@]23C1)c5cccc(c5)C(=O)C InChI=1S/C24H27NO/c1-16(26)17-4-3-5-18(12-17)19-6-8-22-20(13-19)10-11-24-15-25(2)14-21(24)7-9-23(22)24/h3-6,8,12-13,21,23H,7,9-11,14-15H2,1-2H3/t21-,23-,24+/m1/s1 AAYGPIMYNPLWPB-JRFVFWCSSA-N CHEMBL565206 657877 CN1C[C@@H]2CC[C@@H]3c4ccc(cc4CC[C@]23C1)c5cccc(c5)C(=O)C InChI=1S/C24H27NO/c1-16(26)17-4-3-5-18(12-17)19-6-8-22-20(13-19)10-11-24-15-25(2)14-21(24)7-9-23(22)24/h3-6,8,12-13,21,23H,7,9-11,14-15H2,1-2H3/t21-,23+,24+/m1/s1 AAYGPIMYNPLWPB-NHTMILBNSA-N CHEMBL561762 657876 CN1C[C@H]2CCN([C@@H]2C1)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C20H21N3/c1-22-13-18-10-11-23(20(18)14-22)19-8-6-17(7-9-19)16-4-2-15(12-21)3-5-16/h2-9,18,20H,10-11,13-14H2,1H3/t18-,20+/m0/s1 CXRCFQKCULIFAC-AZUAARDMSA-N CHEMBL563998 656181 CN1C[C@H]2CCN([C@@H]2C1)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C20H21N3/c1-22-13-18-10-11-23(20(18)14-22)19-8-6-17(7-9-19)16-4-2-15(12-21)3-5-16/h2-9,18,20H,10-11,13-14H2,1H3/t18-,20+/m1/s1 CXRCFQKCULIFAC-QUCCMNQESA-N CHEMBL552506 663219 CN1C[C@@H]2CN([C@H]2C1)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C19H19N3/c1-21-11-17-12-22(19(17)13-21)18-8-6-16(7-9-18)15-4-2-14(10-20)3-5-15/h2-9,17,19H,11-13H2,1H3/t17-,19-/m0/s1 PXEWPYFQFZXVIQ-HKUYNNGSSA-N CHEMBL562495 656199 CN1C[C@@H]2CN([C@H]2C1)c3ccc(cc3)c4ccc(cc4)C#N InChI=1S/C19H19N3/c1-21-11-17-12-22(19(17)13-21)18-8-6-16(7-9-18)15-4-2-14(10-20)3-5-15/h2-9,17,19H,11-13H2,1H3/t17-,19-/m1/s1 PXEWPYFQFZXVIQ-IEBWSBKVSA-N CHEMBL252231 523284 CN1C[C@H](C[C@@H]2[C@@H]1Cc3c(Br)[nH]c4cccc2c34)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C InChI=1S/C26H30BrN5O2/c1-29-15-16(13-18-17-5-3-6-20-24(17)19(14-21(18)29)25(27)28-20)26(34)32-11-9-31(10-12-32)22-7-4-8-23(33)30(22)2/h3-8,16,18,21,28H,9-15H2,1-2H3/t16-,18-,21-/m0/s1 AWFDCTXCTHGORH-MDKPJZGXSA-N CHEMBL254500 523254 CN1C[C@H](C[C@@H]2[C@@H]1Cc3c(Br)[nH]c4cccc2c34)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C InChI=1S/C26H30BrN5O2/c1-29-15-16(13-18-17-5-3-6-20-24(17)19(14-21(18)29)25(27)28-20)26(34)32-11-9-31(10-12-32)22-7-4-8-23(33)30(22)2/h3-8,16,18,21,28H,9-15H2,1-2H3/t16-,18-,21-/m1/s1 AWFDCTXCTHGORH-HGHGUNKESA-N CHEMBL1322254 846138 CN1CCN(CC1)\C=N\c2c(C#N)c(c3ccccc3)c(c4ccccc4)n2Cc5occc5 InChI=1S/C28H27N5O/c1-31-14-16-32(17-15-31)21-30-28-25(19-29)26(22-9-4-2-5-10-22)27(23-11-6-3-7-12-23)33(28)20-24-13-8-18-34-24/h2-13,18,21H,14-17,20H2,1H3 GSLMHCIDVZVFAJ-UHFFFAOYSA-N CHEMBL1864436 1305007 CN1CCN(CC1)\C=N\c2c(C#N)c(c3ccccc3)c(c4ccccc4)n2Cc5occc5 InChI=1S/C28H27N5O/c1-31-14-16-32(17-15-31)21-30-28-25(19-29)26(22-9-4-2-5-10-22)27(23-11-6-3-7-12-23)33(28)20-24-13-8-18-34-24/h2-13,18,21H,14-17,20H2,1H3/b30-21+ GSLMHCIDVZVFAJ-MWAVMZGNSA-N CHEMBL1888154 1328725 CN1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C11H14N6O6/c1-13-4-6-14(7-5-13)17(22)12-23-11-3-2-9(15(18)19)8-10(11)16(20)21/h2-3,8H,4-7H2,1H3/b17-12- TZCLLMIAZPGSSK-ATVHPVEESA-N CHEMBL378034 453091 CN1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C11H14N6O6/c1-13-4-6-14(7-5-13)17(22)12-23-11-3-2-9(15(18)19)8-10(11)16(20)21/h2-3,8H,4-7H2,1H3/b17-12+ TZCLLMIAZPGSSK-SFQUDFHCSA-N CHEMBL1870660 1311231 CN1C(=C(\N=C\c2ccccc2)C(=O)N(C)C1=O)N InChI=1S/C13H14N4O2/c1-16-11(14)10(12(18)17(2)13(16)19)15-8-9-6-4-3-5-7-9/h3-8H,14H2,1-2H3 PQOPEFVAWNZLER-UHFFFAOYSA-N CHEMBL593279 691958 CN1C(=C(\N=C\c2ccccc2)C(=O)N(C)C1=O)N InChI=1S/C13H14N4O2/c1-16-11(14)10(12(18)17(2)13(16)19)15-8-9-6-4-3-5-7-9/h3-8H,14H2,1-2H3/b15-8+ PQOPEFVAWNZLER-OVCLIPMQSA-N CHEMBL1413721 937605 CN1C(=C(N=Nc2ccc(cc2)S(=O)(=O)N)C(=O)N(C)C1=O)N InChI=1S/C12H14N6O4S/c1-17-10(13)9(11(19)18(2)12(17)20)16-15-7-3-5-8(6-4-7)23(14,21)22/h3-6H,13H2,1-2H3,(H2,14,21,22) DXHQOEXYYLJONN-UHFFFAOYSA-N CHEMBL1571135 1095019 CN1C(=C(N=Nc2ccc(cc2)S(=O)(=O)N)C(=O)N(C)C1=O)N InChI=1S/C12H14N6O4S/c1-17-10(13)9(11(19)18(2)12(17)20)16-15-7-3-5-8(6-4-7)23(14,21)22/h3-6H,13H2,1-2H3,(H2,14,21,22)/b16-15- DXHQOEXYYLJONN-NXVVXOECSA-N CHEMBL51771 177883 CN1[C@@H]2CCC1C([C@H](C2)c3ccc(C)cc3)c4ccccc4 InChI=1S/C21H25N/c1-15-8-10-16(11-9-15)19-14-18-12-13-20(22(18)2)21(19)17-6-4-3-5-7-17/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20?,21?/m1/s1 YJWQTICONBXOHT-HJLBWTBNSA-N CHEMBL607055 709601 CN1[C@@H]2CCC1C([C@H](C2)c3ccc(C)cc3)c4ccccc4 InChI=1S/C21H25N/c1-15-8-10-16(11-9-15)19-14-18-12-13-20(22(18)2)21(19)17-6-4-3-5-7-17/h3-11,18-21H,12-14H2,1-2H3/t18-,19+,20?,21?/m1/s1 YJWQTICONBXOHT-QAJIEZEQSA-N CHEMBL606825 709414 CN1[C@H]2CCC1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18-,19-,20?/m1/s1 CUWDCKZGAWYXEX-XFQGIKGNSA-N CHEMBL606877 709418 CN1[C@H]2CCC1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18-,19+,20?/m1/s1 CUWDCKZGAWYXEX-BLMTVLTRSA-N CHEMBL606881 709422 CN1[C@H]2CCC1[C@H](COc3ccc4OCOc4c3)[C@H](C2)c5ccc(F)cc5 InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18+,19+,20?/m1/s1 CUWDCKZGAWYXEX-VYLRAECFSA-N CHEMBL1201069 775020 CN1[C@H]2CC(C[C@H]1[C@@H]3O[C@@H]23)OC(=O)[C@H](CO)c4ccccc4 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1 STECJAGHUSJQJN-YXMSTPNBSA-N CHEMBL516223 560184 CN1[C@H]2CC(C[C@H]1[C@@H]3O[C@@H]23)OC(=O)[C@H](CO)c4ccccc4 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14+,15-,16+/m1/s1 STECJAGHUSJQJN-XMEMRUQMSA-N CHEMBL307226 217575 CN1[C@@H](CCC[C@H]1C(=O)O)C(=O)O InChI=1S/C8H13NO4/c1-9-5(7(10)11)3-2-4-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1 RNUBJWUYDSOLNB-WDSKDSINSA-N CHEMBL72218 216781 CN1[C@@H](CCC[C@H]1C(=O)O)C(=O)O InChI=1S/C8H13NO4/c1-9-5(7(10)11)3-2-4-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6+ RNUBJWUYDSOLNB-OLQVQODUSA-N CHEMBL489121 557837 Cn1cncc1[C@@](N)(c2oc3c(cc(cc3c2)[N+](=O)[O-])c4ccccc4)c5ccc(cc5)C#N InChI=1S/C26H19N5O3/c1-30-16-29-15-23(30)26(28,20-9-7-17(14-27)8-10-20)24-12-19-11-21(31(32)33)13-22(25(19)34-24)18-5-3-2-4-6-18/h2-13,15-16H,28H2,1H3/t26-/m0/s1 XFLDZCZKAVQGOE-SANMLTNESA-N CHEMBL489122 557838 Cn1cncc1[C@@](N)(c2oc3c(cc(cc3c2)[N+](=O)[O-])c4ccccc4)c5ccc(cc5)C#N InChI=1S/C26H19N5O3/c1-30-16-29-15-23(30)26(28,20-9-7-17(14-27)8-10-20)24-12-19-11-21(31(32)33)13-22(25(19)34-24)18-5-3-2-4-6-18/h2-13,15-16H,28H2,1H3/t26-/m1/s1 XFLDZCZKAVQGOE-AREMUKBSSA-N CHEMBL555980 658162 C[n+]1cn([C@H]2O[C@H](CO[P@@](=O)([S-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@@H]2O)c6nc(N)nc([O-])c16 InChI=1S/C21H29N10O17P3S/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(46-19)3-44-51(42,52)48-50(40,41)47-49(38,39)43-2-6-10(32)12(34)18(45-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,52)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-,51+/m1/s1 ZOGKCMJMDRGRLC-MDWXPYCMSA-K CHEMBL556122 656455 C[n+]1cn([C@H]2O[C@H](CO[P@@](=O)([S-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@@H]2O)c6nc(N)nc([O-])c16 InChI=1S/C21H29N10O17P3S/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(46-19)3-44-51(42,52)48-50(40,41)47-49(38,39)43-2-6-10(32)12(34)18(45-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,52)/p-3/t6-,7-,10-,11-,12-,13-,18-,19-,51-/m1/s1 ZOGKCMJMDRGRLC-HXIQMPFTSA-K CHEMBL1361990 885874 CN1\C(=N/C(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)\Sc4ccccc14 InChI=1S/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3 ZRQQZYMVCBEVLS-UHFFFAOYSA-N CHEMBL1718156 1198887 CN1\C(=N/C(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)\Sc4ccccc14 InChI=1S/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3/b19-18+ ZRQQZYMVCBEVLS-VHEBQXMUSA-N CHEMBL1599606 1123490 CN1\C(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)\Sc4ccccc14 InChI=1S/C18H17N3O3S/c1-20-13-8-4-5-9-14(13)25-18(20)19-15(22)10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8-9,11-12H,6-7,10H2,1H3 JBKZDICKNKVGEX-UHFFFAOYSA-N CHEMBL1867425 1307996 CN1\C(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)\Sc4ccccc14 InChI=1S/C18H17N3O3S/c1-20-13-8-4-5-9-14(13)25-18(20)19-15(22)10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-5,8-9,11-12H,6-7,10H2,1H3/b19-18+ JBKZDICKNKVGEX-VHEBQXMUSA-N CHEMBL1470347 994231 CN1C(=O)\C(=N/CCc2ccccc2)\c3c4ccccc4c(O)c5cccc1c35 InChI=1S/C25H20N2O2/c1-27-20-13-7-12-19-21(20)22(17-10-5-6-11-18(17)24(19)28)23(25(27)29)26-15-14-16-8-3-2-4-9-16/h2-13,28H,14-15H2,1H3 YDOKUGZYPCUVEP-UHFFFAOYSA-N CHEMBL1713905 1194636 CN1C(=O)\C(=N/CCc2ccccc2)\c3c4ccccc4c(O)c5cccc1c35 InChI=1S/C25H20N2O2/c1-27-20-13-7-12-19-21(20)22(17-10-5-6-11-18(17)24(19)28)23(25(27)29)26-15-14-16-8-3-2-4-9-16/h2-13,28H,14-15H2,1H3/b26-23- YDOKUGZYPCUVEP-RWEWTDSWSA-N CHEMBL1420369 944253 CN1C(=O)\C(=N/CCO)\c2c3ccccc3c(O)c4cccc1c24 InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,22-23H,9-10H2,1H3 MBKILDUWNJOMEW-UHFFFAOYSA-N CHEMBL1724937 1205668 CN1C(=O)\C(=N/CCO)\c2c3ccccc3c(O)c4cccc1c24 InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,22-23H,9-10H2,1H3/b20-17- MBKILDUWNJOMEW-JZJYNLBNSA-N CHEMBL549532 664901 CN1C(=O)COc2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc12 InChI=1S/C23H21Cl2N3O5/c1-27-20-9-16(3-5-21(20)31-12-22(27)29)30-10-17-11-32-23(33-17,13-28-7-6-26-14-28)18-4-2-15(24)8-19(18)25/h2-9,14,17H,10-13H2,1H3/t17-,23+/m1/s1 RQWNYHPNXBSKKQ-HXOBKFHXSA-N CHEMBL559703 656127 CN1C(=O)COc2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc12 InChI=1S/C23H21Cl2N3O5/c1-27-20-9-16(3-5-21(20)31-12-22(27)29)30-10-17-11-32-23(33-17,13-28-7-6-26-14-28)18-4-2-15(24)8-19(18)25/h2-9,14,17H,10-13H2,1H3/t17-,23-/m0/s1 RQWNYHPNXBSKKQ-SBUREZEXSA-N CHEMBL1362305 886189 CN1C(=O)N(C)C2=C(C(\C(=C(\O)/OCc3ccccc3)\C(=N2)C)c4cccnc4)C1=O InChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-8-5-4-6-9-15)18(16-10-7-11-24-12-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,29H,13H2,1-3H3/b22-17- IXMXNCMPGCUDDW-XLNRJJMWSA-N CHEMBL1705944 1186675 CN1C(=O)N(C)C2=C(C(\C(=C(\O)/OCc3ccccc3)\C(=N2)C)c4cccnc4)C1=O InChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-8-5-4-6-9-15)18(16-10-7-11-24-12-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,29H,13H2,1-3H3 IXMXNCMPGCUDDW-UHFFFAOYSA-N CHEMBL1814650 1269695 CN1C(=S)S\C(=C\c2ccccc2)\C1=O InChI=1S/C11H9NOS2/c1-12-10(13)9(15-11(12)14)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+ WGWHJLDAXAFZNG-VQHVLOKHSA-N CHEMBL1823805 1273899 CN1C(=S)S\C(=C\c2ccccc2)\C1=O InChI=1S/C11H9NOS2/c1-12-10(13)9(15-11(12)14)7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+ WGWHJLDAXAFZNG-VQHVLOKHSA-N CHEMBL1814651 1269696 CN1C(=S)S\C(=C\c2ccc(Cl)cc2)\C1=O InChI=1S/C11H8ClNOS2/c1-13-10(14)9(16-11(13)15)6-7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6+ LBRYJAAWKRWXCV-RMKNXTFCSA-N CHEMBL1821748 1273900 CN1C(=S)S\C(=C\c2ccc(Cl)cc2)\C1=O InChI=1S/C11H8ClNOS2/c1-13-10(14)9(16-11(13)15)6-7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6+ LBRYJAAWKRWXCV-RMKNXTFCSA-N CHEMBL1881066 1321637 Cn1ncc(\N=C\c2ccccc2O)c1C(=O)N3CCOCC3 InChI=1S/C16H18N4O3/c1-19-15(16(22)20-6-8-23-9-7-20)13(11-18-19)17-10-12-4-2-3-5-14(12)21/h2-5,10-11,21H,6-9H2,1H3 RFMKETYUXNQTKF-UHFFFAOYSA-N CHEMBL241662 505574 Cn1ncc(\N=C\c2ccccc2O)c1C(=O)N3CCOCC3 InChI=1S/C16H18N4O3/c1-19-15(16(22)20-6-8-23-9-7-20)13(11-18-19)17-10-12-4-2-3-5-14(12)21/h2-5,10-11,21H,6-9H2,1H3/b17-10+ RFMKETYUXNQTKF-LICLKQGHSA-N CHEMBL1305164 829048 CN1N(C(=O)C(=C1C)\N=C/2\SC=C(C)N2Cc3ccccc3)c4ccccc4 InChI=1S/C22H22N4OS/c1-16-15-28-22(25(16)14-18-10-6-4-7-11-18)23-20-17(2)24(3)26(21(20)27)19-12-8-5-9-13-19/h4-13,15H,14H2,1-3H3 NRTMVMXNIYORIQ-UHFFFAOYSA-N CHEMBL1704916 1185647 CN1N(C(=O)C(=C1C)\N=C/2\SC=C(C)N2Cc3ccccc3)c4ccccc4 InChI=1S/C22H22N4OS/c1-16-15-28-22(25(16)14-18-10-6-4-7-11-18)23-20-17(2)24(3)26(21(20)27)19-12-8-5-9-13-19/h4-13,15H,14H2,1-3H3/b23-22+ NRTMVMXNIYORIQ-GHVJWSGMSA-N CHEMBL1440206 964090 CN1N(C(=O)C(=C1C)\N=C\C=C/2\N(C)c3ccccc3C2(C)C)c4ccccc4 InChI=1S/C24H26N4O/c1-17-22(23(29)28(27(17)5)18-11-7-6-8-12-18)25-16-15-21-24(2,3)19-13-9-10-14-20(19)26(21)4/h6-16H,1-5H3/b21-15+,25-16? ZDBHDXWPCYLXHP-RPEDCFSTSA-N CHEMBL1890112 1330683 CN1N(C(=O)C(=C1C)\N=C\C=C/2\N(C)c3ccccc3C2(C)C)c4ccccc4 InChI=1S/C24H26N4O/c1-17-22(23(29)28(27(17)5)18-11-7-6-8-12-18)25-16-15-21-24(2,3)19-13-9-10-14-20(19)26(21)4/h6-16H,1-5H3/b21-15+,25-16+ ZDBHDXWPCYLXHP-UPXQHGRYSA-N CHEMBL1335656 859540 CN1N=C(S/C/1=N/C(=O)C)S(=O)(=O)N InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12) FLOSMHQXBMRNHR-UHFFFAOYSA-N CHEMBL19 101124 CN1N=C(S/C/1=N/C(=O)C)S(=O)(=O)N InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ FLOSMHQXBMRNHR-QPJJXVBHSA-N CHEMBL436743 453225 CNc1ccc(cc1)C(=O)Oc2cc(ON=[N+]([O-])N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3/b22-18+ DZJYJYAXGBNEMK-RELWKKBWSA-N CHEMBL456980 612655 CNc1ccc(cc1)C(=O)Oc2cc(ON=[N+]([O-])N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3/b22-18- DZJYJYAXGBNEMK-PYCFMQQDSA-N CHEMBL1718915 1199646 CNc1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C17H15N/c1-18-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)15/h2-12,18H,1H3 NGLDRQSSOKKORP-UHFFFAOYSA-N CHEMBL1877500 1318071 CNc1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C17H15N/c1-18-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)15/h2-12,18H,1H3/b15-12+ NGLDRQSSOKKORP-NTCAYCPXSA-N CHEMBL1188627 762577 C\N=C\1/SN(C(=N1)c2ccccc2)c3ccccc3 InChI=1S/C15H13N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2-11H,1H3/b16-15- FFUBTEITUNMMOK-NXVVXOECSA-N CHEMBL1623951 1146902 C\N=C\1/SN(C(=N1)c2ccccc2)c3ccccc3 InChI=1S/C15H13N3S/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13/h2-11H,1H3 FFUBTEITUNMMOK-UHFFFAOYSA-N CHEMBL1796278 1259326 CN(C)c1cccc2c(cccc12)S(=O)(=O)NC34CC5CC(CC(C5)C3)C4 InChI=1S/C22H28N2O2S/c1-24(2)20-7-3-6-19-18(20)5-4-8-21(19)27(25,26)23-22-12-15-9-16(13-22)11-17(10-15)14-22/h3-8,15-17,23H,9-14H2,1-2H3 GUPDTGYUVIQZLD-UHFFFAOYSA-N CHEMBL1830324 1277029 CN(C)c1cccc2c(cccc12)S(=O)(=O)NC34CC5CC(CC(C5)C3)C4 InChI=1S/C22H28N2O2S/c1-24(2)20-7-3-6-19-18(20)5-4-8-21(19)27(25,26)23-22-12-15-9-16(13-22)11-17(10-15)14-22/h3-8,15-17,23H,9-14H2,1-2H3 GUPDTGYUVIQZLD-UHFFFAOYSA-N CHEMBL1410407 934291 CN(C)c1ccc(cc1)N=Nc2cccc3ccoc23 InChI=1S/C16H15N3O/c1-19(2)14-8-6-13(7-9-14)17-18-15-5-3-4-12-10-11-20-16(12)15/h3-11H,1-2H3/b18-17- LHVRXAUETJRESN-ZCXUNETKSA-N CHEMBL1522796 1046680 CN(C)c1ccc(cc1)N=Nc2cccc3ccoc23 InChI=1S/C16H15N3O/c1-19(2)14-8-6-13(7-9-14)17-18-15-5-3-4-12-10-11-20-16(12)15/h3-11H,1-2H3 LHVRXAUETJRESN-UHFFFAOYSA-N CHEMBL1090440 719290 CN(C)c1ccc(cc1)N=Nc2ccccc2 InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 JCYPECIVGRXBMO-UHFFFAOYSA-N CHEMBL263116 530219 CN(C)c1ccc(cc1)N=Nc2ccccc2 InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+ JCYPECIVGRXBMO-FOCLMDBBSA-N CHEMBL1090439 719289 CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20) CEQFOVLGLXCDCX-UHFFFAOYSA-N CHEMBL375971 470152 CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+ CEQFOVLGLXCDCX-WUKNDPDISA-N CHEMBL1459709 983593 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)N InChI=1S/C14H16N4O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3,(H2,15,19,20) NZUPTIDAKYYKGC-UHFFFAOYSA-N CHEMBL277836 119088 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)N InChI=1S/C14H16N4O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3,(H2,15,19,20)/b17-16+ NZUPTIDAKYYKGC-WUKNDPDISA-N CHEMBL1092016 719288 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20) IETWCRRCPURZOC-UHFFFAOYSA-N CHEMBL220397 470146 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+ IETWCRRCPURZOC-FOCLMDBBSA-N CHEMBL1713837 1194568 CN(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C18H17N/c1-19(2)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)16/h3-13H,1-2H3 HXVZHTQDVDNJMN-UHFFFAOYSA-N CHEMBL1896919 1337490 CN(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C18H17N/c1-19(2)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)16/h3-13H,1-2H3/b16-13+ HXVZHTQDVDNJMN-DTQAZKPQSA-N CHEMBL120734 299595 CN(C)c1ccc(\C=C\c2ccc3ccccc3n2)cc1 InChI=1S/C19H18N2/c1-21(2)18-13-8-15(9-14-18)7-11-17-12-10-16-5-3-4-6-19(16)20-17/h3-14H,1-2H3/b11-7+ YMIKUHVSRFHPOP-YRNVUSSQSA-N CHEMBL1536868 1060752 CN(C)c1ccc(\C=C\c2ccc3ccccc3n2)cc1 InChI=1S/C19H18N2/c1-21(2)18-13-8-15(9-14-18)7-11-17-12-10-16-5-3-4-6-19(16)20-17/h3-14H,1-2H3 YMIKUHVSRFHPOP-UHFFFAOYSA-N CHEMBL1882515 1323086 CN(C)c1ccc(\C=C\c2ccnc3ccccc23)cc1N InChI=1S/C19H19N3/c1-22(2)19-10-8-14(13-17(19)20)7-9-15-11-12-21-18-6-4-3-5-16(15)18/h3-13H,20H2,1-2H3/b9-7+ ZPIGNYBULUNTNI-VQHVLOKHSA-N CHEMBL1897381 1337952 CN(C)c1ccc(\C=C\c2ccnc3ccccc23)cc1N InChI=1S/C19H19N3/c1-22(2)19-10-8-14(13-17(19)20)7-9-15-11-12-21-18-6-4-3-5-16(15)18/h3-13H,20H2,1-2H3 ZPIGNYBULUNTNI-UHFFFAOYSA-N CHEMBL1891387 1331958 CN(C)c1ccc(\C=C\c2nccc3ccccc23)cc1 InChI=1S/C19H18N2/c1-21(2)17-10-7-15(8-11-17)9-12-19-18-6-4-3-5-16(18)13-14-20-19/h3-14H,1-2H3/b12-9+ SZIQJAQQBGULIE-FMIVXFBMSA-N CHEMBL1904837 1345408 CN(C)c1ccc(\C=C\c2nccc3ccccc23)cc1 InChI=1S/C19H18N2/c1-21(2)17-10-7-15(8-11-17)9-12-19-18-6-4-3-5-16(18)13-14-20-19/h3-14H,1-2H3 SZIQJAQQBGULIE-UHFFFAOYSA-N CHEMBL1485088 1008972 CN(C)c1ccc(\C=C\C(=O)c2cc(Cl)ccc2O)cc1 InChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3 ZTYHXBUDOSNOCB-UHFFFAOYSA-N CHEMBL1814509 1269553 CN(C)c1ccc(\C=C\C(=O)c2cc(Cl)ccc2O)cc1 InChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3/b9-5+ ZTYHXBUDOSNOCB-WEVVVXLNSA-N CHEMBL1366203 890087 CN(C)c1ccc(\C=N\NC(=O)c2ccc3OCOc3c2)cc1 InChI=1S/C17H17N3O3/c1-20(2)14-6-3-12(4-7-14)10-18-19-17(21)13-5-8-15-16(9-13)23-11-22-15/h3-10H,11H2,1-2H3,(H,19,21) YOQJEZKIRDCCPQ-UHFFFAOYSA-N CHEMBL483182 614463 CN(C)c1ccc(\C=N\NC(=O)c2ccc3OCOc3c2)cc1 InChI=1S/C17H17N3O3/c1-20(2)14-6-3-12(4-7-14)10-18-19-17(21)13-5-8-15-16(9-13)23-11-22-15/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+ YOQJEZKIRDCCPQ-VCHYOVAHSA-N CHEMBL1881741 1322312 CN(C)c1ccc(\C=N\O)cc1 InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3 UJYKADYTQMVUAG-UHFFFAOYSA-N CHEMBL498513 611290 CN(C)c1ccc(\C=N\O)cc1 InChI=1S/C9H12N2O/c1-11(2)9-5-3-8(4-6-9)7-10-12/h3-7,12H,1-2H3/b10-7+ UJYKADYTQMVUAG-JXMROGBWSA-N CHEMBL1606960 1130844 CN(C)c1nc(NCc2ccccc2)nc(N\N=C\c3ccc(Br)cc3)n1 InChI=1S/C19H20BrN7/c1-27(2)19-24-17(21-12-14-6-4-3-5-7-14)23-18(25-19)26-22-13-15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3,(H2,21,23,24,25,26) WDWMLJLWWCHCNO-UHFFFAOYSA-N CHEMBL1877896 1318467 CN(C)c1nc(NCc2ccccc2)nc(N\N=C\c3ccc(Br)cc3)n1 InChI=1S/C19H20BrN7/c1-27(2)19-24-17(21-12-14-6-4-3-5-7-14)23-18(25-19)26-22-13-15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3,(H2,21,23,24,25,26)/b22-13+ WDWMLJLWWCHCNO-LPYMAVHISA-N CHEMBL606938 709593 CN(CCc1ccc2OCOc2c1)[C@@H]3CCCC[C@@H]3N4CCCC4 InChI=1S/C20H30N2O2/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22/h8-9,14,17-18H,2-7,10-13,15H2,1H3/t17-,18+/m1/s1 IEXALIKWYRGVDA-MSOLQXFVSA-N CHEMBL607106 709548 CN(CCc1ccc2OCOc2c1)[C@@H]3CCCC[C@@H]3N4CCCC4 InChI=1S/C20H30N2O2/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22/h8-9,14,17-18H,2-7,10-13,15H2,1H3/t17-,18+/m0/s1 IEXALIKWYRGVDA-ZWKOTPCHSA-N CHEMBL106437 269476 CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]2CCCC[C@@H]2N3CCCC3 InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1 SRRUPDPTTGLICG-RBUKOAKNSA-N CHEMBL316988 269684 CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]2CCCC[C@@H]2N3CCCC3 InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1 SRRUPDPTTGLICG-MOPGFXCFSA-N CHEMBL1720669 1201400 CN(C)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3ccncc3 InChI=1S/C14H16N10O2/c1-23(2)8-10-11(18-22-24(10)13-12(15)20-26-21-13)14(25)19-17-7-9-3-5-16-6-4-9/h3-7H,8H2,1-2H3,(H2,15,20)(H,19,25) ZTZBDBDECOTLLJ-UHFFFAOYSA-N CHEMBL1903171 1343742 CN(C)Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3ccncc3 InChI=1S/C14H16N10O2/c1-23(2)8-10-11(18-22-24(10)13-12(15)20-26-21-13)14(25)19-17-7-9-3-5-16-6-4-9/h3-7H,8H2,1-2H3,(H2,15,20)(H,19,25)/b17-7+ ZTZBDBDECOTLLJ-REZTVBANSA-N CHEMBL1689595 1178183 CN(C)\C=C\1/C(=O)Nc2ccccc12 InChI=1S/C11H12N2O/c1-13(2)7-9-8-5-3-4-6-10(8)12-11(9)14/h3-7H,1-2H3,(H,12,14) GRHZRAGCCPFBLA-UHFFFAOYSA-N CHEMBL1719082 1199813 CN(C)\C=C\1/C(=O)Nc2ccccc12 InChI=1S/C11H12N2O/c1-13(2)7-9-8-5-3-4-6-10(8)12-11(9)14/h3-7H,1-2H3,(H,12,14)/b9-7- GRHZRAGCCPFBLA-CLFYSBASSA-N CHEMBL1628227 1151118 CN(C)CC\C=C\1/c2ccccc2COc3ccccc13 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 ODQWQRRAPPTVAG-UHFFFAOYSA-N CHEMBL860 166012 CN(C)CC\C=C\1/c2ccccc2COc3ccccc13 InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ ODQWQRRAPPTVAG-GZTJUZNOSA-N CHEMBL102630 270103 CN(CCC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)CC\C=C(/C)\CCC1OC1(C)C InChI=1S/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/b25-15+,26-18+,27-19- QVSSLEUYYYXQOL-VWRUEXRFSA-N CHEMBL322413 270161 CN(CCC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)CC\C=C(/C)\CCC1OC1(C)C InChI=1S/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/b25-15+,26-18+,27-19+ QVSSLEUYYYXQOL-HCHGGRKRSA-N CHEMBL1201923 775874 CN(CC#CCN1CCC[C@H]1CF)C(=O)C.OC(=O)C(=O)O InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1 BMTRNMXHQYMYQO-YDALLXLXSA-N CHEMBL1201924 775875 CN(CC#CCN1CCC[C@H]1CF)C(=O)C.OC(=O)C(=O)O InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1 BMTRNMXHQYMYQO-UTONKHPSSA-N CHEMBL1201910 775861 CN(CC#CCN1CCC[C@H]1CO)C(=O)C.OC(=O)C(=O)O InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1 OHKJPEGMESDBMK-YDALLXLXSA-N CHEMBL1201925 775876 CN(CC#CCN1CCC[C@H]1CO)C(=O)C.OC(=O)C(=O)O InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1 OHKJPEGMESDBMK-UTONKHPSSA-N CHEMBL538966 668130 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C47H61N17O8/c1-58(2)14-9-11-49-39(65)10-12-51-42(67)34-18-30(24-60(34)4)54-45(70)37-20-32(26-63(37)7)56-44(69)36-17-29(23-62(36)6)53-40(66)16-28(48)22-52-43(68)35-19-31(25-61(35)5)55-46(71)38-21-33(27-64(38)8)57-47(72)41-50-13-15-59(41)3/h13,15,17-21,23-28H,9-12,14,16,22,48H2,1-8H3,(H,49,65)(H,51,67)(H,52,68)(H,53,66)(H,54,70)(H,55,71)(H,56,69)(H,57,72)/t28-/m0/s1 XUQOBSWIINRKEX-NDEPHWFRSA-N CHEMBL539971 664485 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C47H61N17O8/c1-58(2)14-9-11-49-39(65)10-12-51-42(67)34-18-30(24-60(34)4)54-45(70)37-20-32(26-63(37)7)56-44(69)36-17-29(23-62(36)6)53-40(66)16-28(48)22-52-43(68)35-19-31(25-61(35)5)55-46(71)38-21-33(27-64(38)8)57-47(72)41-50-13-15-59(41)3/h13,15,17-21,23-28H,9-12,14,16,22,48H2,1-8H3,(H,49,65)(H,51,67)(H,52,68)(H,53,66)(H,54,70)(H,55,71)(H,56,69)(H,57,72)/t28-/m1/s1 XUQOBSWIINRKEX-MUUNZHRXSA-N CHEMBL557941 668129 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H60N18O8/c1-58(2)14-9-11-48-37(65)10-12-50-41(67)32-18-29(23-60(32)4)53-44(70)35-20-30(24-63(35)7)54-43(69)34-17-28(22-62(34)6)52-38(66)16-27(47)21-51-42(68)33-19-31(25-61(33)5)55-46(72)40-56-36(26-64(40)8)57-45(71)39-49-13-15-59(39)3/h13,15,17-20,22-27H,9-12,14,16,21,47H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t27-/m1/s1 VVPLMCVCPYNIGF-HHHXNRCGSA-N CHEMBL562613 660977 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H60N18O8/c1-58(2)14-9-11-48-37(65)10-12-50-41(67)32-18-29(23-60(32)4)53-44(70)35-20-30(24-63(35)7)54-43(69)34-17-28(22-62(34)6)52-38(66)16-27(47)21-51-42(68)33-19-31(25-61(33)5)55-46(72)40-56-36(26-64(40)8)57-45(71)39-49-13-15-59(39)3/h13,15,17-20,22-27H,9-12,14,16,21,47H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t27-/m0/s1 VVPLMCVCPYNIGF-MHZLTWQESA-N CHEMBL539460 666280 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@H](F)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H58FN17O8/c1-58(2)16-9-12-48-37(65)11-14-51-42(68)32-18-28(23-60(32)4)53-44(70)35-21-29(24-63(35)7)54-43(69)34-20-27(22-62(34)6)52-40(66)31(47)10-13-50-41(67)33-19-30(25-61(33)5)55-46(72)39-56-36(26-64(39)8)57-45(71)38-49-15-17-59(38)3/h15,17-26,31H,9-14,16H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t31-/m0/s1 OEJPEODXVOZZRS-HKBQPEDESA-N CHEMBL556152 664484 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@H](F)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H58FN17O8/c1-58(2)16-9-12-48-37(65)11-14-51-42(68)32-18-28(23-60(32)4)53-44(70)35-21-29(24-63(35)7)54-43(69)34-20-27(22-62(34)6)52-40(66)31(47)10-13-50-41(67)33-19-30(25-61(33)5)55-46(72)39-56-36(26-64(39)8)57-45(71)38-49-15-17-59(38)3/h15,17-26,31H,9-14,16H2,1-8H3,(H,48,65)(H,50,67)(H,51,68)(H,52,66)(H,53,70)(H,54,69)(H,55,72)(H,57,71)/t31-/m1/s1 OEJPEODXVOZZRS-WJOKGBTCSA-N CHEMBL539905 655741 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@H](O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H59N17O9/c1-57(2)16-9-12-47-37(65)11-14-50-41(67)31-18-27(22-59(31)4)51-42(68)33-20-28(23-61(33)6)52-43(69)34-21-29(24-62(34)7)53-44(70)35(64)10-13-49-40(66)32-19-30(25-60(32)5)54-46(72)39-55-36(26-63(39)8)56-45(71)38-48-15-17-58(38)3/h15,17-26,35,64H,9-14,16H2,1-8H3,(H,47,65)(H,49,66)(H,50,67)(H,51,68)(H,52,69)(H,53,70)(H,54,72)(H,56,71)/t35-/m0/s1 DGAFHGJSSLTBMG-DHUJRADRSA-N CHEMBL556151 664483 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@H](O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C46H59N17O9/c1-57(2)16-9-12-47-37(65)11-14-50-41(67)31-18-27(22-59(31)4)51-42(68)33-20-28(23-61(33)6)52-43(69)34-21-29(24-62(34)7)53-44(70)35(64)10-13-49-40(66)32-19-30(25-60(32)5)54-46(72)39-55-36(26-63(39)8)56-45(71)38-48-15-17-58(38)3/h15,17-26,35,64H,9-14,16H2,1-8H3,(H,47,65)(H,49,66)(H,50,67)(H,51,68)(H,52,69)(H,53,70)(H,54,72)(H,56,71)/t35-/m1/s1 DGAFHGJSSLTBMG-PGUFJCEWSA-N CHEMBL540162 655745 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C45H59N19O8/c1-58(2)14-9-11-47-35(65)10-12-49-40(67)30-17-27(21-60(30)4)51-42(69)32-19-29(23-62(32)6)53-44(71)38-55-33(24-63(38)7)54-36(66)16-26(46)20-50-41(68)31-18-28(22-61(31)5)52-45(72)39-56-34(25-64(39)8)57-43(70)37-48-13-15-59(37)3/h13,15,17-19,21-26H,9-12,14,16,20,46H2,1-8H3,(H,47,65)(H,49,67)(H,50,68)(H,51,69)(H,52,72)(H,53,71)(H,54,66)(H,57,70)/t26-/m0/s1 ZVLZGIHURZJHQX-SANMLTNESA-N CHEMBL557970 668134 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)C[C@H](N)CNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C InChI=1S/C45H59N19O8/c1-58(2)14-9-11-47-35(65)10-12-49-40(67)30-17-27(21-60(30)4)51-42(69)32-19-29(23-62(32)6)53-44(71)38-55-33(24-63(38)7)54-36(66)16-26(46)20-50-41(68)31-18-28(22-61(31)5)52-45(72)39-56-34(25-64(39)8)57-43(70)37-48-13-15-59(37)3/h13,15,17-19,21-26H,9-12,14,16,20,46H2,1-8H3,(H,47,65)(H,49,67)(H,50,68)(H,51,69)(H,52,72)(H,53,71)(H,54,66)(H,57,70)/t26-/m1/s1 ZVLZGIHURZJHQX-AREMUKBSSA-N CHEMBL539470 667264 CN(C)C[C@H]1CCC[C@@H]1c2c[nH]c3ccc(cc23)C#N InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14-/m1/s1 RXJIAQGHWRMBEZ-ZIAGYGMSSA-N CHEMBL539656 656638 CN(C)C[C@H]1CCC[C@@H]1c2c[nH]c3ccc(cc23)C#N InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14-/m0/s1 RXJIAQGHWRMBEZ-KBPBESRZSA-N CHEMBL552167 665459 CN(C)C[C@H]1CCC[C@@H]1c2c[nH]c3ccc(cc23)C#N InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m1/s1 RXJIAQGHWRMBEZ-KGLIPLIRSA-N CHEMBL559092 667263 CN(C)C[C@H]1CCC[C@@H]1c2c[nH]c3ccc(cc23)C#N InChI=1S/C17H21N3/c1-20(2)11-13-4-3-5-14(13)16-10-19-17-7-6-12(9-18)8-15(16)17/h6-8,10,13-14,19H,3-5,11H2,1-2H3/t13-,14+/m0/s1 RXJIAQGHWRMBEZ-UONOGXRCSA-N CHEMBL609131 708900 CN(C)CCO[C@@H](c1ccccc1)c2ccc(C)cc2 InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1 PJUYQWIDNIAHIZ-GOSISDBHSA-N CHEMBL612084 708899 CN(C)CCO[C@@H](c1ccccc1)c2ccc(C)cc2 InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1 PJUYQWIDNIAHIZ-SFHVURJKSA-N CHEMBL1202063 776014 CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24.OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C23H29N5O2.2C2H2O4/c1-26(2)19-12-6-7-13-20(19)27(3)15-21(29)28-18-11-5-4-9-16(18)23(30)25-17-10-8-14-24-22(17)28;2*3-1(4)2(5)6/h4-5,8-11,14,19-20H,6-7,12-13,15H2,1-3H3,(H,25,30);2*(H,3,4)(H,5,6)/t19-,20-;;/m1../s1 RDOJDIXPZXZBPF-WUMQWIPTSA-N CHEMBL1202064 776015 CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24.OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C23H29N5O2.2C2H2O4/c1-26(2)19-12-6-7-13-20(19)27(3)15-21(29)28-18-11-5-4-9-16(18)23(30)25-17-10-8-14-24-22(17)28;2*3-1(4)2(5)6/h4-5,8-11,14,19-20H,6-7,12-13,15H2,1-3H3,(H,25,30);2*(H,3,4)(H,5,6)/t19-,20-;;/m0../s1 RDOJDIXPZXZBPF-TULUPMBKSA-N CHEMBL1202065 776016 CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24.OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C23H29N5O2.2C2H2O4/c1-26(2)19-12-6-7-13-20(19)27(3)15-21(29)28-18-11-5-4-9-16(18)23(30)25-17-10-8-14-24-22(17)28;2*3-1(4)2(5)6/h4-5,8-11,14,19-20H,6-7,12-13,15H2,1-3H3,(H,25,30);2*(H,3,4)(H,5,6)/t19-,20+;;/m1../s1 RDOJDIXPZXZBPF-AAYDIPMQSA-N CHEMBL1202066 776017 CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24.OC(=O)C(=O)O.OC(=O)C(=O)O InChI=1S/C23H29N5O2.2C2H2O4/c1-26(2)19-12-6-7-13-20(19)27(3)15-21(29)28-18-11-5-4-9-16(18)23(30)25-17-10-8-14-24-22(17)28;2*3-1(4)2(5)6/h4-5,8-11,14,19-20H,6-7,12-13,15H2,1-3H3,(H,25,30);2*(H,3,4)(H,5,6)/t19-,20+;;/m0../s1 RDOJDIXPZXZBPF-HUQPAIQZSA-N CHEMBL597009 697091 CN(C)[C@H]1CCN(C1)c2ccc3[nH]nc(c3c2)S(=O)(=O)c4cccc5ccccc45 InChI=1S/C23H24N4O2S/c1-26(2)18-12-13-27(15-18)17-10-11-21-20(14-17)23(25-24-21)30(28,29)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,18H,12-13,15H2,1-2H3,(H,24,25)/t18-/m0/s1 ADEIHMYSULIEAK-SFHVURJKSA-N CHEMBL598444 697090 CN(C)[C@H]1CCN(C1)c2ccc3[nH]nc(c3c2)S(=O)(=O)c4cccc5ccccc45 InChI=1S/C23H24N4O2S/c1-26(2)18-12-13-27(15-18)17-10-11-21-20(14-17)23(25-24-21)30(28,29)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,18H,12-13,15H2,1-2H3,(H,24,25)/t18-/m1/s1 ADEIHMYSULIEAK-GOSISDBHSA-N CHEMBL1802916 1264006 CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5 InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 JGEBLDKNWBUGRZ-HXUWFJFHSA-N CHEMBL1822792 1272876 CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5 InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1 JGEBLDKNWBUGRZ-HXUWFJFHSA-N CHEMBL129683 313536 CN(C[C@@H](CCN1CCC(CC1)c2ccccc2[S+](C)[O-])c3ccc(Cl)c(Cl)c3)C(=O)c4cc(cc5ccccc45)C#N InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1 SJHZTGDJTIZMSK-KPRDSAADSA-N CHEMBL319821 252496 CN(C[C@@H](CCN1CCC(CC1)c2ccccc2[S+](C)[O-])c3ccc(Cl)c(Cl)c3)C(=O)c4cc(cc5ccccc45)C#N InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1 SJHZTGDJTIZMSK-WHHSOSIJSA-N CHEMBL1391576 915460 CN(C)\C=N\c1c(Br)cc(Br)c2nonc12 InChI=1S/C9H8Br2N4O/c1-15(2)4-12-7-5(10)3-6(11)8-9(7)14-16-13-8/h3-4H,1-2H3 ZTXGNJINSKGESD-UHFFFAOYSA-N CHEMBL1712181 1192912 CN(C)\C=N\c1c(Br)cc(Br)c2nonc12 InChI=1S/C9H8Br2N4O/c1-15(2)4-12-7-5(10)3-6(11)8-9(7)14-16-13-8/h3-4H,1-2H3/b12-4+ ZTXGNJINSKGESD-UUILKARUSA-N CHEMBL1195077 769027 CN(C)\C=N\c1ccc(Cl)c(Cl)c1 InChI=1S/C9H10Cl2N2/c1-13(2)6-12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3/b12-6+ JMBHBSJRJMMZLO-WUXMJOGZSA-N CHEMBL1422026 945910 CN(C)\C=N\c1ccc(Cl)c(Cl)c1 InChI=1S/C9H10Cl2N2/c1-13(2)6-12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3 JMBHBSJRJMMZLO-UHFFFAOYSA-N CHEMBL1554020 1077904 CN(C)\C=N\C1=CC(=O)N(C)C(=O)N1CC2CC2 InChI=1S/C12H18N4O2/c1-14(2)8-13-10-6-11(17)15(3)12(18)16(10)7-9-4-5-9/h6,8-9H,4-5,7H2,1-3H3/b13-8+ YEYXJVIFIFOOSA-MDWZMJQESA-N CHEMBL1883810 1324381 CN(C)\C=N\C1=CC(=O)N(C)C(=O)N1CC2CC2 InChI=1S/C12H18N4O2/c1-14(2)8-13-10-6-11(17)15(3)12(18)16(10)7-9-4-5-9/h6,8-9H,4-5,7H2,1-3H3 YEYXJVIFIFOOSA-UHFFFAOYSA-N CHEMBL1333321 857205 CN(C)\C=N\C1=CC(=O)N(C)C(=O)N1Cc2ccccc2 InChI=1S/C15H18N4O2/c1-17(2)11-16-13-9-14(20)18(3)15(21)19(13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3 UQYCBAVFZZWUQQ-UHFFFAOYSA-N CHEMBL1520368 1044252 CN(C)\C=N\C1=CC(=O)N(C)C(=O)N1Cc2ccccc2 InChI=1S/C15H18N4O2/c1-17(2)11-16-13-9-14(20)18(3)15(21)19(13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/b16-11+ UQYCBAVFZZWUQQ-LFIBNONCSA-N CHEMBL1353592 877476 CN(C)\C=N\C1=CC(=O)NC(=O)N1Cc2ccccc2 InChI=1S/C14H16N4O2/c1-17(2)10-15-12-8-13(19)16-14(20)18(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,19,20) SSOBBOWTPAOKDG-UHFFFAOYSA-N CHEMBL1495646 1019530 CN(C)\C=N\C1=CC(=O)NC(=O)N1Cc2ccccc2 InChI=1S/C14H16N4O2/c1-17(2)10-15-12-8-13(19)16-14(20)18(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,19,20)/b15-10+ SSOBBOWTPAOKDG-XNTDXEJSSA-N CHEMBL1431386 955270 CN(C)\C=N\c1ncnc2c1cnn2c3ccc(cn3)C(F)(F)F InChI=1S/C14H12F3N7/c1-23(2)8-21-12-10-6-22-24(13(10)20-7-19-12)11-4-3-9(5-18-11)14(15,16)17/h3-8H,1-2H3 HPIBBTRLLYUCAF-UHFFFAOYSA-N CHEMBL1733957 1214688 CN(C)\C=N\c1ncnc2c1cnn2c3ccc(cn3)C(F)(F)F InChI=1S/C14H12F3N7/c1-23(2)8-21-12-10-6-22-24(13(10)20-7-19-12)11-4-3-9(5-18-11)14(15,16)17/h3-8H,1-2H3/b21-8+ HPIBBTRLLYUCAF-ODCIPOBUSA-N CHEMBL1900531 1341102 CN(C)C(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 InChI=1S/C18H20N2O2/c1-12-7-16(21)8-13(2)17(12)6-5-14-9-15(11-19-10-14)18(22)20(3)4/h5-11,21H,1-4H3 LPZDPCXVCBSYEC-UHFFFAOYSA-N CHEMBL220244 464137 CN(C)C(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 InChI=1S/C18H20N2O2/c1-12-7-16(21)8-13(2)17(12)6-5-14-9-15(11-19-10-14)18(22)20(3)4/h5-11,21H,1-4H3/b6-5+ LPZDPCXVCBSYEC-AATRIKPKSA-N CHEMBL1255835 804816 CN(C)C(=O)N=NC(=O)N(C)C InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+ VLSDXINSOMDCBK-BQYQJAHWSA-N CHEMBL1338900 862784 CN(C)C(=O)N=NC(=O)N(C)C InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3 VLSDXINSOMDCBK-UHFFFAOYSA-N CHEMBL1359513 883397 CN(C)C(=O)N=NC(=O)N(C)C InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7- VLSDXINSOMDCBK-FPLPWBNLSA-N CHEMBL1643769 1158457 CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c4ccc(F)cc4 InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m0/s1 JTCAGRAKUAAYDY-HNNXBMFYSA-N CHEMBL561132 657248 CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c4ccc(F)cc4 InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 JTCAGRAKUAAYDY-OAHLLOKOSA-N CHEMBL491075 614260 CN([C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5O[C@@H]1[C@@]2(CCN3CC6CC6)c45)C(=O)Cc7ccc(Cl)c(Cl)c7 InChI=1S/C29H32Cl2N2O4/c1-32(24(35)13-17-4-6-19(30)20(31)12-17)21-8-9-29(36)23-14-18-5-7-22(34)26-25(18)28(29,27(21)37-26)10-11-33(23)15-16-2-3-16/h4-7,12,16,21,23,27,34,36H,2-3,8-11,13-15H2,1H3/t21-,23+,27-,28-,29+/m0/s1 DSICSIFFXHDWFT-RCOXUUTHSA-N CHEMBL523151 614000 CN([C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5O[C@@H]1[C@@]2(CCN3CC6CC6)c45)C(=O)Cc7ccc(Cl)c(Cl)c7 InChI=1S/C29H32Cl2N2O4/c1-32(24(35)13-17-4-6-19(30)20(31)12-17)21-8-9-29(36)23-14-18-5-7-22(34)26-25(18)28(29,27(21)37-26)10-11-33(23)15-16-2-3-16/h4-7,12,16,21,23,27,34,36H,2-3,8-11,13-15H2,1H3/t21-,23-,27+,28+,29-/m1/s1 DSICSIFFXHDWFT-YDYXKFJWSA-N CHEMBL490666 614259 CN([C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45)C(=O)\C=C\c7ccccc7 InChI=1S/C30H34N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,33,35H,7-8,13-18H2,1H3/b12-9+/t22-,24+,28-,29-,30+/m0/s1 OJZXMIJRTCOCAJ-QDXDGFHRSA-N CHEMBL491868 613999 CN([C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5O[C@H]1[C@@]2(CCN3CC6CC6)c45)C(=O)\C=C\c7ccccc7 InChI=1S/C30H34N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h2-6,9-12,20,22,24,28,33,35H,7-8,13-18H2,1H3/b12-9+/t22-,24-,28+,29+,30-/m1/s1 OJZXMIJRTCOCAJ-ZLBGLQFLSA-N CHEMBL607155 709549 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc4ccccc4c3 InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21-,22+/m0/s1 KILKAFDVKRZHIX-FCHUYYIVSA-N CHEMBL607331 709565 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc4ccccc4c3 InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21-,22+/m1/s1 KILKAFDVKRZHIX-YADHBBJMSA-N CHEMBL607105 709547 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc4OCOc4c3 InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16-,17+/m0/s1 IHPVANFCGXCSFH-DLBZAZTESA-N CHEMBL607334 709568 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc4OCOc4c3 InChI=1S/C20H28N2O3/c1-21(16-6-2-3-7-17(16)22-10-4-5-11-22)20(23)13-15-8-9-18-19(12-15)25-14-24-18/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t16-,17+/m1/s1 IHPVANFCGXCSFH-SJORKVTESA-N CHEMBL301867 195572 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m1/s1 VQLPLYSROCPWFF-MSOLQXFVSA-N CHEMBL60547 195607 CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3 InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1 VQLPLYSROCPWFF-ZWKOTPCHSA-N CHEMBL607119 709825 CN([C@H]1CCN(C1)C2CCC(C)(C)CC2)C(=O)N3CC[C@@H](C3)N(C)C(=O)c4ccc(s4)c5ccc(cc5)C(F)(F)F InChI=1S/C31H41F3N4O2S/c1-30(2)15-11-23(12-16-30)37-17-13-25(19-37)36(4)29(40)38-18-14-24(20-38)35(3)28(39)27-10-9-26(41-27)21-5-7-22(8-6-21)31(32,33)34/h5-10,23-25H,11-20H2,1-4H3/t24-,25-/m1/s1 HCNXPYMDAMAEAE-JWQCQUIFSA-N CHEMBL607120 709826 CN([C@H]1CCN(C1)C2CCC(C)(C)CC2)C(=O)N3CC[C@@H](C3)N(C)C(=O)c4ccc(s4)c5ccc(cc5)C(F)(F)F InChI=1S/C31H41F3N4O2S/c1-30(2)15-11-23(12-16-30)37-17-13-25(19-37)36(4)29(40)38-18-14-24(20-38)35(3)28(39)27-10-9-26(41-27)21-5-7-22(8-6-21)31(32,33)34/h5-10,23-25H,11-20H2,1-4H3/t24-,25+/m1/s1 HCNXPYMDAMAEAE-RPBOFIJWSA-N CHEMBL607121 709827 CN([C@H]1CCN(C1)C2CCC(C)(C)CC2)C(=O)N3CC[C@@H](C3)N(C)C(=O)c4ccc(s4)c5ccc(cc5)C(F)(F)F InChI=1S/C31H41F3N4O2S/c1-30(2)15-11-23(12-16-30)37-17-13-25(19-37)36(4)29(40)38-18-14-24(20-38)35(3)28(39)27-10-9-26(41-27)21-5-7-22(8-6-21)31(32,33)34/h5-10,23-25H,11-20H2,1-4H3/t24-,25+/m0/s1 HCNXPYMDAMAEAE-LOSJGSFVSA-N CHEMBL1201194 775145 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1 UCSJYZPVAKXKNQ-ZCTIVXDHSA-N CHEMBL1697850 1178599 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1 UCSJYZPVAKXKNQ-ZCTIVXDHSA-N CHEMBL1355683 879567 CN(C)N=Nc1[nH]cnc1C(=O)N InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10- FDKXTQMXEQVLRF-KHPPLWFESA-N CHEMBL1574179 1098063 CN(C)N=Nc1[nH]cnc1C(=O)N InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9) FDKXTQMXEQVLRF-UHFFFAOYSA-N CHEMBL476 105772 CN(C)N=Nc1[nH]cnc1C(=O)N InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+ FDKXTQMXEQVLRF-ZHACJKMWSA-N CHEMBL1893788 1334359 CN(C)[N+](=NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C8H9N5O6/c1-10(2)13(18)9-19-8-4-3-6(11(14)15)5-7(8)12(16)17/h3-5H,1-2H3/b13-9- HVQOQPVXEVXEAN-LCYFTJDESA-N CHEMBL213694 453072 CN(C)[N+](=NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C8H9N5O6/c1-10(2)13(18)9-19-8-4-3-6(11(14)15)5-7(8)12(16)17/h3-5H,1-2H3/b13-9+ HVQOQPVXEVXEAN-UKTHLTGXSA-N CHEMBL1892506 1333077 CN(C)[N+](=NOc1ccc(cn1)[N+](=O)[O-])[O-] InChI=1S/C7H9N5O4/c1-10(2)12(15)9-16-7-4-3-6(5-8-7)11(13)14/h3-5H,1-2H3/b12-9- JRTOEMNMWNIAQL-XFXZXTDPSA-N CHEMBL210014 452810 CN(C)[N+](=NOc1ccc(cn1)[N+](=O)[O-])[O-] InChI=1S/C7H9N5O4/c1-10(2)12(15)9-16-7-4-3-6(5-8-7)11(13)14/h3-5H,1-2H3/b12-9+ JRTOEMNMWNIAQL-FMIVXFBMSA-N CHEMBL1879446 1320017 CN(C)[N+](=NOc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C8H8FN5O6/c1-11(2)14(19)10-20-8-3-5(9)6(12(15)16)4-7(8)13(17)18/h3-4H,1-2H3/b14-10- MVJLIJLGZJUMSZ-UVTDQMKNSA-N CHEMBL211333 453263 CN(C)[N+](=NOc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C8H8FN5O6/c1-11(2)14(19)10-20-8-3-5(9)6(12(15)16)4-7(8)13(17)18/h3-4H,1-2H3/b14-10+ MVJLIJLGZJUMSZ-GXDHUFHOSA-N CHEMBL202252 438040 CN(C)[N+](=NOc1cc(Nc2ccc(cc2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H14N6O8/c1-18(2)21(28)17-29-14-7-11(12(19(24)25)8-13(14)20(26)27)16-10-5-3-9(4-6-10)15(22)23/h3-8,16H,1-2H3,(H,22,23)/b21-17- XAARCECGRZMFSP-FXBPSFAMSA-N CHEMBL211436 453196 CN(C)[N+](=NOc1cc(Nc2ccc(cc2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H14N6O8/c1-18(2)21(28)17-29-14-7-11(12(19(24)25)8-13(14)20(26)27)16-10-5-3-9(4-6-10)15(22)23/h3-8,16H,1-2H3,(H,22,23)/b21-17+ XAARCECGRZMFSP-HEHNFIMWSA-N CHEMBL201879 438081 CN(C)[N+](=NOc1cc(N(C)c2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C16H16N6O8/c1-18(2)22(29)17-30-15-9-12(13(20(25)26)8-14(15)21(27)28)19(3)11-6-4-5-10(7-11)16(23)24/h4-9H,1-3H3,(H,23,24)/b22-17- QBHSLICNFYJTEK-XLNRJJMWSA-N CHEMBL378531 452850 CN(C)[N+](=NOc1cc(N(C)c2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C16H16N6O8/c1-18(2)22(29)17-30-15-9-12(13(20(25)26)8-14(15)21(27)28)19(3)11-6-4-5-10(7-11)16(23)24/h4-9H,1-3H3,(H,23,24)/b22-17+ QBHSLICNFYJTEK-OQKWZONESA-N CHEMBL1864892 1305463 CN(C)[N+](=NOc1cc(OC(=O)c2ccc(N)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H14N6O8/c1-18(2)21(27)17-29-14-8-13(11(19(23)24)7-12(14)20(25)26)28-15(22)9-3-5-10(16)6-4-9/h3-8H,16H2,1-2H3/b21-17+ MXGBYIVVPRRBAA-HEHNFIMWSA-N CHEMBL409254 532293 CN(C)[N+](=NOc1cc(OC(=O)c2ccc(N)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C15H14N6O8/c1-18(2)21(27)17-29-14-8-13(11(19(23)24)7-12(14)20(25)26)28-15(22)9-3-5-10(16)6-4-9/h3-8H,16H2,1-2H3/b21-17- MXGBYIVVPRRBAA-FXBPSFAMSA-N CHEMBL1611704 1135588 CN(C)[N+](=NOc1cc(ON=[N+]([O-])N2CCN(CC2)c3ncccn3)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C16H19N11O8/c1-21(2)26(32)19-34-14-11-15(13(25(30)31)10-12(14)24(28)29)35-20-27(33)23-8-6-22(7-9-23)16-17-4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3/b26-19-,27-20? LODWHJZCFKOZSX-JLIGTITMSA-N CHEMBL456342 612586 CN(C)[N+](=NOc1cc(ON=[N+]([O-])N2CCN(CC2)c3ncccn3)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C16H19N11O8/c1-21(2)26(32)19-34-14-11-15(13(25(30)31)10-12(14)24(28)29)35-20-27(33)23-8-6-22(7-9-23)16-17-4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3/b26-19-,27-20- LODWHJZCFKOZSX-ULLHUXCLSA-N CHEMBL1894938 1335509 CNC(=O)c1cncc(\C=C\c2ccccc2C)c1 InChI=1S/C16H16N2O/c1-12-5-3-4-6-14(12)8-7-13-9-15(11-18-10-13)16(19)17-2/h3-11H,1-2H3,(H,17,19) IDHOIXYTISLBFT-UHFFFAOYSA-N CHEMBL218969 464162 CNC(=O)c1cncc(\C=C\c2ccccc2C)c1 InChI=1S/C16H16N2O/c1-12-5-3-4-6-14(12)8-7-13-9-15(11-18-10-13)16(19)17-2/h3-11H,1-2H3,(H,17,19)/b8-7+ IDHOIXYTISLBFT-BQYQJAHWSA-N CHEMBL1868431 1309002 CNC(=O)c1cncc(\C=C\c2ccccc2Cl)c1 InChI=1S/C15H13ClN2O/c1-17-15(19)13-8-11(9-18-10-13)6-7-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,17,19) HVTWLTGGYKBXHX-UHFFFAOYSA-N CHEMBL218970 464163 CNC(=O)c1cncc(\C=C\c2ccccc2Cl)c1 InChI=1S/C15H13ClN2O/c1-17-15(19)13-8-11(9-18-10-13)6-7-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,17,19)/b7-6+ HVTWLTGGYKBXHX-VOTSOKGWSA-N CHEMBL1898784 1339355 CNC(=O)c1cncc(\C=C\c2c(Cl)cccc2Cl)c1 InChI=1S/C15H12Cl2N2O/c1-18-15(20)11-7-10(8-19-9-11)5-6-12-13(16)3-2-4-14(12)17/h2-9H,1H3,(H,18,20) DMGXXSZZNPKCTM-UHFFFAOYSA-N CHEMBL263796 464154 CNC(=O)c1cncc(\C=C\c2c(Cl)cccc2Cl)c1 InChI=1S/C15H12Cl2N2O/c1-18-15(20)11-7-10(8-19-9-11)5-6-12-13(16)3-2-4-14(12)17/h2-9H,1H3,(H,18,20)/b6-5+ DMGXXSZZNPKCTM-AATRIKPKSA-N CHEMBL1729094 1209825 CN(C(=O)C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C19H17NO/c1-14(21)20(2)18-11-7-15(8-12-18)13-17-10-9-16-5-3-4-6-19(16)17/h3-13H,1-2H3 UZVJZFXQATXAHK-UHFFFAOYSA-N CHEMBL1866789 1307360 CN(C(=O)C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C19H17NO/c1-14(21)20(2)18-11-7-15(8-12-18)13-17-10-9-16-5-3-4-6-19(16)17/h3-13H,1-2H3/b17-13+ UZVJZFXQATXAHK-GHRIWEEISA-N CHEMBL484981 623426 CN(C(=O)[C@H]1CCCN1)c2c(C)cccc2C InChI=1S/C14H20N2O/c1-10-6-4-7-11(2)13(10)16(3)14(17)12-8-5-9-15-12/h4,6-7,12,15H,5,8-9H2,1-3H3/t12-/m1/s1 BWPSXOJXEOQCHP-GFCCVEGCSA-N CHEMBL484996 623427 CN(C(=O)[C@H]1CCCN1)c2c(C)cccc2C InChI=1S/C14H20N2O/c1-10-6-4-7-11(2)13(10)16(3)14(17)12-8-5-9-15-12/h4,6-7,12,15H,5,8-9H2,1-3H3/t12-/m0/s1 BWPSXOJXEOQCHP-LBPRGKRZSA-N CHEMBL484833 623428 CN(C(=O)[C@H]1CCCN1C)c2c(C)cccc2C InChI=1S/C15H22N2O/c1-11-7-5-8-12(2)14(11)17(4)15(18)13-9-6-10-16(13)3/h5,7-8,13H,6,9-10H2,1-4H3/t13-/m1/s1 QDARTEBYCWNHSI-CYBMUJFWSA-N CHEMBL485002 623429 CN(C(=O)[C@H]1CCCN1C)c2c(C)cccc2C InChI=1S/C15H22N2O/c1-11-7-5-8-12(2)14(11)17(4)15(18)13-9-6-10-16(13)3/h5,7-8,13H,6,9-10H2,1-4H3/t13-/m0/s1 QDARTEBYCWNHSI-ZDUSSCGKSA-N CHEMBL601445 702751 CNC(=O)Nc1ccc(cc1)c2nc(N3CC4CCC(C3)O4)c5cnn([C@@H]6CC[C@H](CC6)OC)c5n2 InChI=1S/C26H33N7O3/c1-27-26(34)29-17-5-3-16(4-6-17)23-30-24(32-14-20-11-12-21(15-32)36-20)22-13-28-33(25(22)31-23)18-7-9-19(35-2)10-8-18/h3-6,13,18-21H,7-12,14-15H2,1-2H3,(H2,27,29,34)/t18-,19+,20?,21? ZDYYEIJLRMPBFE-WHSGIHJSSA-N CHEMBL602276 702688 CNC(=O)Nc1ccc(cc1)c2nc(N3CC4CCC(C3)O4)c5cnn([C@@H]6CC[C@H](CC6)OC)c5n2 InChI=1S/C26H33N7O3/c1-27-26(34)29-17-5-3-16(4-6-17)23-30-24(32-14-20-11-12-21(15-32)36-20)22-13-28-33(25(22)31-23)18-7-9-19(35-2)10-8-18/h3-6,13,18-21H,7-12,14-15H2,1-2H3,(H2,27,29,34)/t18-,19-,20?,21? ZDYYEIJLRMPBFE-GOHCJOFJSA-N CHEMBL606621 702687 CNC(=O)Nc1ccc(cc1)c2nc(N3CC4CCC(C3)O4)c5cnn([C@@H]6CC[C@@H](O)CC6)c5n2 InChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17-,18+,19?,20? LQBQQAXIISEIGM-VCWRXUFXSA-N CHEMBL610630 702686 CNC(=O)Nc1ccc(cc1)c2nc(N3CC4CCC(C3)O4)c5cnn([C@@H]6CC[C@@H](O)CC6)c5n2 InChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17-,18-,19?,20? LQBQQAXIISEIGM-RTWGARKQSA-N CHEMBL1874886 1315457 CNC(=O)Oc1cc(C)c(\C=C\c2cncc(c2)C(=O)NC)c(C)c1 InChI=1S/C19H21N3O3/c1-12-7-16(25-19(24)21-4)8-13(2)17(12)6-5-14-9-15(11-22-10-14)18(23)20-3/h5-11H,1-4H3,(H,20,23)(H,21,24) GHHDPZAABUUQIX-UHFFFAOYSA-N CHEMBL218932 464182 CNC(=O)Oc1cc(C)c(\C=C\c2cncc(c2)C(=O)NC)c(C)c1 InChI=1S/C19H21N3O3/c1-12-7-16(25-19(24)21-4)8-13(2)17(12)6-5-14-9-15(11-22-10-14)18(23)20-3/h5-11H,1-4H3,(H,20,23)(H,21,24)/b6-5+ GHHDPZAABUUQIX-AATRIKPKSA-N CHEMBL1432669 956553 CN(C)P(=O)(N1CCCC1)\C(=N\c2ccccc2)\N3CCCC3 InChI=1S/C17H27N4OP/c1-19(2)23(22,21-14-8-9-15-21)17(20-12-6-7-13-20)18-16-10-4-3-5-11-16/h3-5,10-11H,6-9,12-15H2,1-2H3 FHCNACFDJKNIJX-UHFFFAOYSA-N CHEMBL258699 529042 CN(C)P(=O)(N1CCCC1)\C(=N\c2ccccc2)\N3CCCC3 InChI=1S/C17H27N4OP/c1-19(2)23(22,21-14-8-9-15-21)17(20-12-6-7-13-20)18-16-10-4-3-5-11-16/h3-5,10-11H,6-9,12-15H2,1-2H3/b18-17+ FHCNACFDJKNIJX-ISLYRVAYSA-N CHEMBL1370511 894395 CN(C)S(=O)(=O)c1cc(C)ccc1N=Nc2c(O)nc3ccccc3c2O InChI=1S/C18H18N4O4S/c1-11-8-9-14(15(10-11)27(25,26)22(2)3)20-21-16-17(23)12-6-4-5-7-13(12)19-18(16)24/h4-10H,1-3H3,(H2,19,23,24)/b21-20- OUECECSFOVBXOS-MRCUWXFGSA-N CHEMBL1531099 1054983 CN(C)S(=O)(=O)c1cc(C)ccc1N=Nc2c(O)nc3ccccc3c2O InChI=1S/C18H18N4O4S/c1-11-8-9-14(15(10-11)27(25,26)22(2)3)20-21-16-17(23)12-6-4-5-7-13(12)19-18(16)24/h4-10H,1-3H3,(H2,19,23,24) OUECECSFOVBXOS-UHFFFAOYSA-N CHEMBL1308709 832593 CN(\N=C\c1c[nH]c2ccccc12)C3=C(Cl)C(=O)N(N=C3)c4ccc(F)c(Cl)c4 InChI=1S/C20H14Cl2FN5O/c1-27(25-10-12-9-24-17-5-3-2-4-14(12)17)18-11-26-28(20(29)19(18)22)13-6-7-16(23)15(21)8-13/h2-11,24H,1H3 NKQCPSVTSXJNLY-UHFFFAOYSA-N CHEMBL1878966 1319537 CN(\N=C\c1c[nH]c2ccccc12)C3=C(Cl)C(=O)N(N=C3)c4ccc(F)c(Cl)c4 InChI=1S/C20H14Cl2FN5O/c1-27(25-10-12-9-24-17-5-3-2-4-14(12)17)18-11-26-28(20(29)19(18)22)13-6-7-16(23)15(21)8-13/h2-11,24H,1H3/b25-10+ NKQCPSVTSXJNLY-KIBLKLHPSA-N CHEMBL169253 383273 CN(N=Nc1ccccc1)c2ccccc2 InChI=1S/C13H13N3/c1-16(13-10-6-3-7-11-13)15-14-12-8-4-2-5-9-12/h2-11H,1H3 IAFUNKUIRCNAQX-UHFFFAOYSA-N CHEMBL573625 668949 CN(N=Nc1ccccc1)c2ccccc2 InChI=1S/C13H13N3/c1-16(13-10-6-3-7-11-13)15-14-12-8-4-2-5-9-12/h2-11H,1H3/b15-14+ IAFUNKUIRCNAQX-CCEZHUSRSA-N CHEMBL1591098 1114982 CN(N=Nc1cccc(c1)[N+](=O)[O-])c2ccccc2 InChI=1S/C13H12N4O2/c1-16(12-7-3-2-4-8-12)15-14-11-6-5-9-13(10-11)17(18)19/h2-10H,1H3 DKMHSWCFQGQCIK-UHFFFAOYSA-N CHEMBL573627 668951 CN(N=Nc1cccc(c1)[N+](=O)[O-])c2ccccc2 InChI=1S/C13H12N4O2/c1-16(12-7-3-2-4-8-12)15-14-11-6-5-9-13(10-11)17(18)19/h2-10H,1H3/b15-14+ DKMHSWCFQGQCIK-CCEZHUSRSA-N CHEMBL540977 661786 CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(\C)/C(=O)O)(C1=O)[C@@]34Oc5c(CC=C(C)C)c6O[C@](C)(CCC=C(C)C)C=Cc6c(O)c5C(=O)C4=C2 InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36-,37+,38-,39+/m0/s1 VFBTVWAAPNXXAP-MPHWQDBDSA-N CHEMBL556736 656463 CO[C@]12C[C@@H]3C(C)(C)O[C@](C\C=C(\C)/C(=O)O)(C1=O)[C@@]34Oc5c(CC=C(C)C)c6O[C@](C)(CCC=C(C)C)C=Cc6c(O)c5C(=O)C4=C2 InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36+,37+,38-,39+/m0/s1 VFBTVWAAPNXXAP-NVRXUDDSSA-N CHEMBL559500 655944 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4Cc5ccccc5CN4 InChI=1S/C24H28N6O3/c1-32-20-12-17-18(13-21(20)33-2)27-24(28-22(17)25)30-9-7-29(8-10-30)23(31)19-11-15-5-3-4-6-16(15)14-26-19/h3-6,12-13,19,26H,7-11,14H2,1-2H3,(H2,25,27,28)/t19-/m0/s1 PQFALYYWIDGKOI-IBGZPJMESA-N CHEMBL563867 662978 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4Cc5ccccc5CN4 InChI=1S/C24H28N6O3/c1-32-20-12-17-18(13-21(20)33-2)27-24(28-22(17)25)30-9-7-29(8-10-30)23(31)19-11-15-5-3-4-6-16(15)14-26-19/h3-6,12-13,19,26H,7-11,14H2,1-2H3,(H2,25,27,28)/t19-/m1/s1 PQFALYYWIDGKOI-LJQANCHMSA-N CHEMBL549764 660051 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@@H]4CCCC[C@H]34)C(=O)C5COc6ccccc6O5 InChI=1S/C27H31N5O5/c1-34-22-13-16-17(14-23(22)35-2)29-27(30-25(16)28)32-12-11-31(18-7-3-4-8-19(18)32)26(33)24-15-36-20-9-5-6-10-21(20)37-24/h5-6,9-10,13-14,18-19,24H,3-4,7-8,11-12,15H2,1-2H3,(H2,28,29,30)/t18-,19-,24?/m0/s1 RZKGYUBITDXCBT-QHEXFSSWSA-N CHEMBL558890 667155 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@@H]4CCCC[C@H]34)C(=O)C5COc6ccccc6O5 InChI=1S/C27H31N5O5/c1-34-22-13-16-17(14-23(22)35-2)29-27(30-25(16)28)32-12-11-31(18-7-3-4-8-19(18)32)26(33)24-15-36-20-9-5-6-10-21(20)37-24/h5-6,9-10,13-14,18-19,24H,3-4,7-8,11-12,15H2,1-2H3,(H2,28,29,30)/t18-,19+,24?/m1/s1 RZKGYUBITDXCBT-WEAPTXNRSA-N CHEMBL564481 658258 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@@H]4CCCC[C@H]34)C(=O)C5COc6ccccc6O5 InChI=1S/C27H31N5O5/c1-34-22-13-16-17(14-23(22)35-2)29-27(30-25(16)28)32-12-11-31(18-7-3-4-8-19(18)32)26(33)24-15-36-20-9-5-6-10-21(20)37-24/h5-6,9-10,13-14,18-19,24H,3-4,7-8,11-12,15H2,1-2H3,(H2,28,29,30)/t18-,19+,24?/m0/s1 RZKGYUBITDXCBT-ZJWBFHOUSA-N CHEMBL599218 704028 COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO InChI=1S/C24H30N4O4/c1-17(18-10-6-5-7-11-18)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-13-9-4-3-8-12-23(29)28-30/h5-7,10-11,14-17,30H,3-4,8-9,12-13H2,1-2H3,(H,28,29)(H,25,26,27)/t17-/m0/s1 VPPDBLLRRNCUSU-KRWDZBQOSA-N CHEMBL605976 704029 COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO InChI=1S/C24H30N4O4/c1-17(18-10-6-5-7-11-18)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-13-9-4-3-8-12-23(29)28-30/h5-7,10-11,14-17,30H,3-4,8-9,12-13H2,1-2H3,(H,28,29)(H,25,26,27)/t17-/m1/s1 VPPDBLLRRNCUSU-QGZVFWFLSA-N CHEMBL1091898 722010 COc1cc(Br)cc(\C=N\NC(=O)Cc2ccccc2)c1O InChI=1S/C16H15BrN2O3/c1-22-14-9-13(17)8-12(16(14)21)10-18-19-15(20)7-11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3,(H,19,20)/b18-10+ DFEGEZBMCZQZCV-VCHYOVAHSA-N CHEMBL1876830 1317401 COc1cc(Br)cc(\C=N\NC(=O)Cc2ccccc2)c1O InChI=1S/C16H15BrN2O3/c1-22-14-9-13(17)8-12(16(14)21)10-18-19-15(20)7-11-5-3-2-4-6-11/h2-6,8-10,21H,7H2,1H3,(H,19,20) DFEGEZBMCZQZCV-UHFFFAOYSA-N CHEMBL552235 661430 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCc3ccc(O)cc3 InChI=1S/C22H23NO3/c1-15(22(25)23-12-11-16-3-8-20(24)9-4-16)17-5-6-19-14-21(26-2)10-7-18(19)13-17/h3-10,13-15,24H,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1 GQQPAYMPOFGICH-OAHLLOKOSA-N CHEMBL562033 654353 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCc3ccc(O)cc3 InChI=1S/C22H23NO3/c1-15(22(25)23-12-11-16-3-8-20(24)9-4-16)17-5-6-19-14-21(26-2)10-7-18(19)13-17/h3-10,13-15,24H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1 GQQPAYMPOFGICH-HNNXBMFYSA-N CHEMBL606672 709776 COc1ccc2C[C@H]3C4CC(C)(C)[C@@H](O)[C@H]5Oc1c2[C@@]45CCN3C InChI=1S/C20H27NO3/c1-19(2)10-12-13-9-11-5-6-14(23-4)16-15(11)20(12,7-8-21(13)3)18(24-16)17(19)22/h5-6,12-13,17-18,22H,7-10H2,1-4H3/t12?,13-,17-,18+,20+/m1/s1 IXRJVYCFCPTYKT-KOCLPPPOSA-N CHEMBL606733 709777 COc1ccc2C[C@H]3C4CC(C)(C)[C@@H](O)[C@H]5Oc1c2[C@@]45CCN3C InChI=1S/C20H27NO3/c1-19(2)10-12-13-9-11-5-6-14(23-4)16-15(11)20(12,7-8-21(13)3)18(24-16)17(19)22/h5-6,12-13,17-18,22H,7-10H2,1-4H3/t12?,13-,17+,18+,20+/m1/s1 IXRJVYCFCPTYKT-JWGLYKAZSA-N CHEMBL562107 656378 COc1ccc2c(CN3CCC[C@H](CO)C3)cc4cc5OCOc5cc4c2c1 InChI=1S/C23H25NO4/c1-26-18-4-5-19-17(12-24-6-2-3-15(11-24)13-25)7-16-8-22-23(28-14-27-22)10-20(16)21(19)9-18/h4-5,7-10,15,25H,2-3,6,11-14H2,1H3/t15-/m1/s1 WPWHRJZTBKMSSX-OAHLLOKOSA-N CHEMBL563209 663365 COc1ccc2c(CN3CCC[C@H](CO)C3)cc4cc5OCOc5cc4c2c1 InChI=1S/C23H25NO4/c1-26-18-4-5-19-17(12-24-6-2-3-15(11-24)13-25)7-16-8-22-23(28-14-27-22)10-20(16)21(19)9-18/h4-5,7-10,15,25H,2-3,6,11-14H2,1H3/t15-/m0/s1 WPWHRJZTBKMSSX-HNNXBMFYSA-N CHEMBL484793 623513 COc1ccc2[C@H](C3=C(COC3=O)Nc2c1)c4cc(OC)cc(OC)c4 InChI=1S/C20H19NO5/c1-23-12-4-5-15-16(9-12)21-17-10-26-20(22)19(17)18(15)11-6-13(24-2)8-14(7-11)25-3/h4-9,18,21H,10H2,1-3H3/t18-/m1/s1 LGJCFMXXNMRJEO-GOSISDBHSA-N CHEMBL519016 623512 COc1ccc2[C@H](C3=C(COC3=O)Nc2c1)c4cc(OC)cc(OC)c4 InChI=1S/C20H19NO5/c1-23-12-4-5-15-16(9-12)21-17-10-26-20(22)19(17)18(15)11-6-13(24-2)8-14(7-11)25-3/h4-9,18,21H,10H2,1-3H3/t18-/m0/s1 LGJCFMXXNMRJEO-SFHVURJKSA-N CHEMBL1510781 1034665 COc1ccc2\C(=N/Nc3nc(cs3)C(=O)NN)\CCCc2c1 InChI=1S/C15H17N5O2S/c1-22-10-5-6-11-9(7-10)3-2-4-12(11)19-20-15-17-13(8-23-15)14(21)18-16/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,21) IDFQFWCLAOPALJ-UHFFFAOYSA-N CHEMBL462524 618478 COc1ccc2\C(=N/Nc3nc(cs3)C(=O)NN)\CCCc2c1 InChI=1S/C15H17N5O2S/c1-22-10-5-6-11-9(7-10)3-2-4-12(11)19-20-15-17-13(8-23-15)14(21)18-16/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,21)/b19-12- IDFQFWCLAOPALJ-UNOMPAQXSA-N CHEMBL444692 544278 COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1.O[C@H]5C=C6[C@@H](NC(=O)c7c(O)c8OCOc8cc67)[C@H]9OP(=O)(O)O[C@@H]59 InChI=1S/C20H24N2O2.C14H12NO9P/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;16-6-1-5-4-2-7-12(22-3-21-7)10(17)8(4)14(18)15-9(5)13-11(6)23-25(19,20)24-13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-2,6,9,11,13,16-17H,3H2,(H,15,18)(H,19,20)/t13-,14-,19-,20-;6-,9+,11+,13-/m10/s1 RKTXBDPKCKVTQR-YNMZFXOTSA-N CHEMBL606640 544277 COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@H]4C=C)c2c1.O[C@H]5C=C6[C@@H](NC(=O)c7c(O)c8OCOc8cc67)[C@H]9OP(=O)(O)O[C@@H]59 InChI=1S/C20H24N2O2.C14H12NO9P/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;16-6-1-5-4-2-7-12(22-3-21-7)10(17)8(4)14(18)15-9(5)13-11(6)23-25(19,20)24-13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-2,6,9,11,13,16-17H,3H2,(H,15,18)(H,19,20)/t13-,14-,19+,20+;6-,9+,11+,13-/m10/s1 RKTXBDPKCKVTQR-AMYKUNDESA-N CHEMBL449075 582822 COc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.O[C@@H]5[C@H](O)[C@H](OP(=O)(O)O)[C@@H]6NC(=O)c7c(O)c8OCOc8cc7[C@H]6[C@H]5O InChI=1S/C20H24N2O2.C14H16NO11P/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;16-8-5-3-1-4-12(25-2-24-4)9(17)6(3)14(20)15-7(5)13(11(19)10(8)18)26-27(21,22)23/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,5,7-8,10-11,13,16-19H,2H2,(H,15,20)(H2,21,22,23)/t13-,14-,19-,20+;5-,7-,8-,10+,11-,13+/m01/s1 XKPRZTFGAMRRCK-KSTFCGCWSA-N CHEMBL506921 582823 COc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.O[C@@H]5[C@H](O)[C@H](OP(=O)(O)O)[C@@H]6NC(=O)c7c(O)c8OCOc8cc7[C@H]6[C@H]5O InChI=1S/C20H24N2O2.C14H16NO11P/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;16-8-5-3-1-4-12(25-2-24-4)9(17)6(3)14(20)15-7(5)13(11(19)10(8)18)26-27(21,22)23/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1,5,7-8,10-11,13,16-19H,2H2,(H,15,20)(H2,21,22,23)/t13-,14-,19+,20-;5-,7-,8-,10+,11-,13+/m01/s1 XKPRZTFGAMRRCK-DHMYISLASA-N CHEMBL1740343 1219394 COc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C17H23N3O4/c1-12(21)18-16-14-11-13(23-2)3-4-15(14)20(17(16)22)6-5-19-7-9-24-10-8-19/h3-4,11,16H,5-10H2,1-2H3,(H,18,21) OADOAHVZELNFCK-UHFFFAOYSA-N CHEMBL1907064 1347650 COc1ccc2N(CCN3CCOCC3)C(=O)C(NC(=O)C)c2c1 InChI=1S/C17H23N3O4.H2/c1-12(21)18-16-14-11-13(23-2)3-4-15(14)20(17(16)22)6-5-19-7-9-24-10-8-19;/h3-4,11,16H,5-10H2,1-2H3,(H,18,21);1H XREUIQFCYKQGDD-UHFFFAOYSA-N CHEMBL1378812 902696 COc1ccc2nc(N=Nc3ccc(cc3)N(C)C)sc2c1 InChI=1S/C16H16N4OS/c1-20(2)12-6-4-11(5-7-12)18-19-16-17-14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3 AVPFTROGVGTTEC-UHFFFAOYSA-N CHEMBL1817789 1269980 COc1ccc2nc(N=Nc3ccc(cc3)N(C)C)sc2c1 InChI=1S/C16H16N4OS/c1-20(2)12-6-4-11(5-7-12)18-19-16-17-14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3/b19-18+ AVPFTROGVGTTEC-VHEBQXMUSA-N CHEMBL1467610 991494 COc1ccc2O\C(=N/O)\C(=Cc2c1)C(=O)Nc3ccccc3OC InChI=1S/C18H16N2O5/c1-23-12-7-8-15-11(9-12)10-13(18(20-22)25-15)17(21)19-14-5-3-4-6-16(14)24-2/h3-10,22H,1-2H3,(H,19,21) IZZSFWUMXUKOFI-UHFFFAOYSA-N CHEMBL1864716 1305287 COc1ccc2O\C(=N/O)\C(=Cc2c1)C(=O)Nc3ccccc3OC InChI=1S/C18H16N2O5/c1-23-12-7-8-15-11(9-12)10-13(18(20-22)25-15)17(21)19-14-5-3-4-6-16(14)24-2/h3-10,22H,1-2H3,(H,19,21)/b20-18- IZZSFWUMXUKOFI-ZZEZOPTASA-N CHEMBL560863 655295 COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCC[C@H]4C)cc3 InChI=1S/C24H31NO5S/c1-17-7-5-14-25(17)15-6-16-29-20-12-10-19(11-13-20)23-18(2)31(26,27)22-9-4-8-21(28-3)24(22)30-23/h4,8-13,17-18,23H,5-7,14-16H2,1-3H3/t17-,18?,23?/m1/s1 FWYZZPBECMKUCM-GBFLJEJBSA-N CHEMBL563779 665848 COc1cccc2c1OC(C(C)S2(=O)=O)c3ccc(OCCCN4CCC[C@H]4C)cc3 InChI=1S/C24H31NO5S/c1-17-7-5-14-25(17)15-6-16-29-20-12-10-19(11-13-20)23-18(2)31(26,27)22-9-4-8-21(28-3)24(22)30-23/h4,8-13,17-18,23H,5-7,14-16H2,1-3H3/t17-,18?,23?/m0/s1 FWYZZPBECMKUCM-VVESCEMWSA-N CHEMBL557718 667670 COc1cccc2c1O[C@H]([C@@H](C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3 InChI=1S/C23H29NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m1/s1 CHCVZZOPCAVWNV-VGSWGCGISA-N CHEMBL560386 658746 COc1cccc2c1O[C@H]([C@@H](C)S2(=O)=O)c3ccc(OCCCN4CCCC4)cc3 InChI=1S/C23H29NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1 CHCVZZOPCAVWNV-HTAPYJJXSA-N CHEMBL249112 513390 COc1cccc2C[C@H]3[C@@H](C[C@@H](CN3C)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])Cc12 InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m0/s1 INULNSAIIZKOQE-SKPFHBQLSA-N CHEMBL251541 513369 COc1cccc2C[C@H]3[C@@H](C[C@@H](CN3C)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])Cc12 InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1 INULNSAIIZKOQE-YOSAUDMPSA-N CHEMBL283761 133812 COc1cccc2[C@H]3CCN(CC=C)[C@H]3CCc12 InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13-,15?/m1/s1 ZRAGXRIXRXDXCR-AFYYWNPRSA-N CHEMBL566970 674575 COc1cccc2[C@H]3CCN(CC=C)[C@H]3CCc12 InChI=1S/C16H21NO/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17/h3-6,13,15H,1,7-11H2,2H3/t13-,15+/m1/s1 ZRAGXRIXRXDXCR-HIFRSBDPSA-N CHEMBL1537980 1061864 COc1ccc(C2N3C(=NC(=C2C(=O)C)C)S\C(=C/c4cc(C)n(C)c4C)\C3=O)c(OC)c1 InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3 OASXKSSRDUUVRV-UHFFFAOYSA-N CHEMBL515248 554801 COc1ccc(C2N3C(=NC(=C2C(=O)C)C)S\C(=C/c4cc(C)n(C)c4C)\C3=O)c(OC)c1 InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3/b21-11- OASXKSSRDUUVRV-NHDPSOOVSA-N CHEMBL560239 654562 COc1cccc2O[C@]3(O[C@]3(CO)[C@H]4OC(=O)C[C@@H]4C)C(=O)c12 InChI=1S/C16H16O7/c1-8-6-11(18)21-14(8)15(7-17)16(23-15)13(19)12-9(20-2)4-3-5-10(12)22-16/h3-5,8,14,17H,6-7H2,1-2H3/t8-,14-,15+,16+/m1/s1 NNECITJDSWIVBY-ZXVSEYRISA-N CHEMBL560763 658024 COc1cccc2O[C@]3(O[C@]3(CO)[C@H]4OC(=O)C[C@@H]4C)C(=O)c12 InChI=1S/C16H16O7/c1-8-6-11(18)21-14(8)15(7-17)16(23-15)13(19)12-9(20-2)4-3-5-10(12)22-16/h3-5,8,14,17H,6-7H2,1-2H3/t8-,14-,15-,16-/m1/s1 NNECITJDSWIVBY-ZZEGZGRBSA-N CHEMBL1814643 1269688 COc1cc(\C=C/2\SC(=S)NC2=O)c(OC)cc1O InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4+ UFTHKGPBVJJXLR-ONNFQVAWSA-N CHEMBL1823808 1273903 COc1cc(\C=C/2\SC(=S)NC2=O)c(OC)cc1O InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4+ UFTHKGPBVJJXLR-ONNFQVAWSA-N CHEMBL1482997 1006881 COc1ccc(cc1)C2\C=C/CC(CC(=O)N2Cc3ccccc3F)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C36H33FN2O4/c1-42-27-19-17-24(18-20-27)34-16-8-10-26(21-35(40)39(34)22-25-9-2-7-15-33(25)37)38-36(41)43-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32/h2-9,11-20,26,32,34H,10,21-23H2,1H3,(H,38,41)/b16-8- PQTZLVKGWNSVBV-PXNMLYILSA-N CHEMBL1721767 1202498 COc1ccc(cc1)C2\C=C/CC(CC(=O)N2Cc3ccccc3F)NC(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C36H33FN2O4/c1-42-27-19-17-24(18-20-27)34-16-8-10-26(21-35(40)39(34)22-25-9-2-7-15-33(25)37)38-36(41)43-23-32-30-13-5-3-11-28(30)29-12-4-6-14-31(29)32/h2-9,11-20,26,32,34H,10,21-23H2,1H3,(H,38,41) PQTZLVKGWNSVBV-UHFFFAOYSA-N CHEMBL1512517 1036401 COc1ccc(cc1)C2\C=C/CC(CC(=O)N2Cc3cccc(F)c3)OCc4ccccc4 InChI=1S/C28H28FNO3/c1-32-25-15-13-23(14-16-25)27-12-6-11-26(33-20-21-7-3-2-4-8-21)18-28(31)30(27)19-22-9-5-10-24(29)17-22/h2-10,12-17,26-27H,11,18-20H2,1H3/b12-6- KPIIYCCTXPDMPE-SDQBBNPISA-N CHEMBL1730955 1211686 COc1ccc(cc1)C2\C=C/CC(CC(=O)N2Cc3cccc(F)c3)OCc4ccccc4 InChI=1S/C28H28FNO3/c1-32-25-15-13-23(14-16-25)27-12-6-11-26(33-20-21-7-3-2-4-8-21)18-28(31)30(27)19-22-9-5-10-24(29)17-22/h2-10,12-17,26-27H,11,18-20H2,1H3 KPIIYCCTXPDMPE-UHFFFAOYSA-N CHEMBL1555074 1078958 COc1ccc(cc1)C2\C=C/CN(CC(C)C)CC(=O)N2Cc3cccc(F)c3 InChI=1S/C24H29FN2O2/c1-18(2)15-26-13-5-8-23(20-9-11-22(29-3)12-10-20)27(24(28)17-26)16-19-6-4-7-21(25)14-19/h4-12,14,18,23H,13,15-17H2,1-3H3/b8-5- IRRUMAHLWIUQQB-YVMONPNESA-N CHEMBL1710574 1191305 COc1ccc(cc1)C2\C=C/CN(CC(C)C)CC(=O)N2Cc3cccc(F)c3 InChI=1S/C24H29FN2O2/c1-18(2)15-26-13-5-8-23(20-9-11-22(29-3)12-10-20)27(24(28)17-26)16-19-6-4-7-21(25)14-19/h4-12,14,18,23H,13,15-17H2,1-3H3 IRRUMAHLWIUQQB-UHFFFAOYSA-N CHEMBL1591921 1115805 COc1ccc(cc1)C2\C=C/CN(CC(=O)N2Cc3cccc(F)c3)C(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C35H31FN2O4/c1-41-27-17-15-25(16-18-27)33-14-7-19-37(22-34(39)38(33)21-24-8-6-9-26(36)20-24)35(40)42-23-32-30-12-4-2-10-28(30)29-11-3-5-13-31(29)32/h2-18,20,32-33H,19,21-23H2,1H3/b14-7- JQJKBNBSEZSZNI-AUWJEWJLSA-N CHEMBL1722518 1203249 COc1ccc(cc1)C2\C=C/CN(CC(=O)N2Cc3cccc(F)c3)C(=O)OCC4c5ccccc5c6ccccc46 InChI=1S/C35H31FN2O4/c1-41-27-17-15-25(16-18-27)33-14-7-19-37(22-34(39)38(33)21-24-8-6-9-26(36)20-24)35(40)42-23-32-30-12-4-2-10-28(30)29-11-3-5-13-31(29)32/h2-18,20,32-33H,19,21-23H2,1H3 JQJKBNBSEZSZNI-UHFFFAOYSA-N CHEMBL1469290 993174 COc1ccc(cc1)C2\C=C/CN([C@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)C(=O)c5ccccc5 InChI=1S/C34H31FN2O3/c1-40-30-20-16-27(17-21-30)31-13-8-22-36(33(38)28-11-6-3-7-12-28)32(23-25-9-4-2-5-10-25)34(39)37(31)24-26-14-18-29(35)19-15-26/h2-21,31-32H,22-24H2,1H3/b13-8-/t31?,32-/m1/s1 OZWPDEUSBVPHAK-DJXXUUAZSA-N CHEMBL1715046 1195777 COc1ccc(cc1)C2\C=C/CN([C@H](Cc3ccccc3)C(=O)N2Cc4ccc(F)cc4)C(=O)c5ccccc5 InChI=1S/C34H31FN2O3/c1-40-30-20-16-27(17-21-30)31-13-8-22-36(33(38)28-11-6-3-7-12-28)32(23-25-9-4-2-5-10-25)34(39)37(31)24-26-14-18-29(35)19-15-26/h2-21,31-32H,22-24H2,1H3/t31?,32-/m1/s1 OZWPDEUSBVPHAK-IADGFXSZSA-N CHEMBL1470086 993970 COc1ccc(cc1)c2cnnc(N\N=C\c3ccc(O)cc3)n2 InChI=1S/C17H15N5O2/c1-24-15-8-4-13(5-9-15)16-11-19-22-17(20-16)21-18-10-12-2-6-14(23)7-3-12/h2-11,23H,1H3,(H,20,21,22) SNLSIVQVKGPUOU-UHFFFAOYSA-N CHEMBL591135 688940 COc1ccc(cc1)c2cnnc(N\N=C\c3ccc(O)cc3)n2 InChI=1S/C17H15N5O2/c1-24-15-8-4-13(5-9-15)16-11-19-22-17(20-16)21-18-10-12-2-6-14(23)7-3-12/h2-11,23H,1H3,(H,20,21,22)/b18-10+ SNLSIVQVKGPUOU-VCHYOVAHSA-N CHEMBL104916 273220 COc1ccccc1\C=C\2/Cc3ccccc3C2=O InChI=1S/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3/b14-11+ CLFNHKWJZKXJQU-SDNWHVSQSA-N CHEMBL1557336 1081220 COc1ccccc1\C=C\2/Cc3ccccc3C2=O InChI=1S/C17H14O2/c1-19-16-9-5-3-7-13(16)11-14-10-12-6-2-4-8-15(12)17(14)18/h2-9,11H,10H2,1H3 CLFNHKWJZKXJQU-UHFFFAOYSA-N CHEMBL1878855 1319426 COc1ccccc1\C=C\2/CCc3ccccc3C2=O InChI=1S/C18H16O2/c1-20-17-9-5-3-7-14(17)12-15-11-10-13-6-2-4-8-16(13)18(15)19/h2-9,12H,10-11H2,1H3 FLTXETIZXYAOLF-UHFFFAOYSA-N CHEMBL323510 272700 COc1ccccc1\C=C\2/CCc3ccccc3C2=O InChI=1S/C18H16O2/c1-20-17-9-5-3-7-14(17)12-15-11-10-13-6-2-4-8-16(13)18(15)19/h2-9,12H,10-11H2,1H3/b15-12+ FLTXETIZXYAOLF-NTCAYCPXSA-N CHEMBL1728364 1209095 COc1ccccc1\C=C\c2ccnc3ccccc23 InChI=1S/C18H15NO/c1-20-18-9-5-2-6-15(18)11-10-14-12-13-19-17-8-4-3-7-16(14)17/h2-13H,1H3 TVEQIKQZPDKQKV-UHFFFAOYSA-N CHEMBL1870731 1311302 COc1ccccc1\C=C\c2ccnc3ccccc23 InChI=1S/C18H15NO/c1-20-18-9-5-2-6-15(18)11-10-14-12-13-19-17-8-4-3-7-16(14)17/h2-13H,1H3/b11-10+ TVEQIKQZPDKQKV-ZHACJKMWSA-N CHEMBL1600595 1124479 COc1ccccc1\C=C\C=N\NC(=O)c2ccncc2 InChI=1S/C16H15N3O2/c1-21-15-7-3-2-5-13(15)6-4-10-18-19-16(20)14-8-11-17-12-9-14/h2-12H,1H3,(H,19,20)/b6-4+,18-10? YETMBJKXXXQJMA-XENLPDTRSA-N CHEMBL574491 669767 COc1ccccc1\C=C\C=N\NC(=O)c2ccncc2 InChI=1S/C16H15N3O2/c1-21-15-7-3-2-5-13(15)6-4-10-18-19-16(20)14-8-11-17-12-9-14/h2-12H,1H3,(H,19,20)/b6-4+,18-10+ YETMBJKXXXQJMA-SRFURKKRSA-N CHEMBL1290249 816663 COc1ccccc1\C=C\C=N\NC(=O)Cc2cccs2 InChI=1S/C16H16N2O2S/c1-20-15-9-3-2-6-13(15)7-4-10-17-18-16(19)12-14-8-5-11-21-14/h2-11H,12H2,1H3,(H,18,19)/b7-4+,17-10+ SDXSOQIFFNIAGF-CUQLSPFUSA-N CHEMBL1490650 1014534 COc1ccccc1\C=C\C=N\NC(=O)Cc2cccs2 InChI=1S/C16H16N2O2S/c1-20-15-9-3-2-6-13(15)7-4-10-17-18-16(19)12-14-8-5-11-21-14/h2-11H,12H2,1H3,(H,18,19)/b7-4+,17-10? SDXSOQIFFNIAGF-ZFENKPHASA-N CHEMBL104732 272632 COc1ccccc1\C=C\C(=O)c2ccccc2 InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3/b12-11+ ZWTRSTWJBWJEFR-VAWYXSNFSA-N CHEMBL1525035 1048919 COc1ccccc1\C=C\C(=O)c2ccccc2 InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3 ZWTRSTWJBWJEFR-UHFFFAOYSA-N CHEMBL1355467 879351 COc1ccccc1\C=C\C(O)C(=C)C InChI=1S/C13H16O2/c1-10(2)12(14)9-8-11-6-4-5-7-13(11)15-3/h4-9,12,14H,1H2,2-3H3/b9-8+ WSZSSUOYHWIWKN-CMDGGOBGSA-N CHEMBL1702853 1183584 COc1ccccc1\C=C\C(O)C(=C)C InChI=1S/C13H16O2/c1-10(2)12(14)9-8-11-6-4-5-7-13(11)15-3/h4-9,12,14H,1H2,2-3H3 WSZSSUOYHWIWKN-UHFFFAOYSA-N CHEMBL1733734 1214465 COc1ccccc1\C=C\C(=O)\C=C\c2ccccc2OC InChI=1S/C19H18O3/c1-21-18-9-5-3-7-15(18)11-13-17(20)14-12-16-8-4-6-10-19(16)22-2/h3-14H,1-2H3 RCZMPCUUTSDNAJ-UHFFFAOYSA-N CHEMBL477053 598485 COc1ccccc1\C=C\C(=O)\C=C\c2ccccc2OC InChI=1S/C19H18O3/c1-21-18-9-5-3-7-15(18)11-13-17(20)14-12-16-8-4-6-10-19(16)22-2/h3-14H,1-2H3/b13-11+,14-12+ RCZMPCUUTSDNAJ-PHEQNACWSA-N CHEMBL484997 623479 COc1ccc(cc1)[C@H]2[C@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4 InChI=1S/C26H25ClN2O3/c1-17-3-11-21(12-4-17)29-25(18-5-13-22(32-2)14-6-18)23(26(29)31)15-16-24(30)28-20-9-7-19(27)8-10-20/h3-14,23,25H,15-16H2,1-2H3,(H,28,30)/t23-,25-/m0/s1 ZUFUNBCDVIXEHS-ZCYQVOJMSA-N CHEMBL520070 623652 COc1ccc(cc1)[C@H]2[C@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4 InChI=1S/C26H25ClN2O3/c1-17-3-11-21(12-4-17)29-25(18-5-13-22(32-2)14-6-18)23(26(29)31)15-16-24(30)28-20-9-7-19(27)8-10-20/h3-14,23,25H,15-16H2,1-2H3,(H,28,30)/t23-,25-/m1/s1 ZUFUNBCDVIXEHS-ILBGXUMGSA-N CHEMBL551513 663739 COc1ccc(cc1)[C@H]2Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)[C@H]2O InChI=1S/C26H28O6/c1-14(2)6-11-18-24-17(12-13-26(3,4)32-24)20(27)19-21(28)22(29)23(31-25(18)19)15-7-9-16(30-5)10-8-15/h6-10,12-13,22-23,27,29H,11H2,1-5H3/t22-,23-/m1/s1 ACXXSEDDPWHZAU-DHIUTWEWSA-N CHEMBL561919 656739 COc1ccc(cc1)[C@H]2Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)[C@H]2O InChI=1S/C26H28O6/c1-14(2)6-11-18-24-17(12-13-26(3,4)32-24)20(27)19-21(28)22(29)23(31-25(18)19)15-7-9-16(30-5)10-8-15/h6-10,12-13,22-23,27,29H,11H2,1-5H3/t22-,23+/m0/s1 ACXXSEDDPWHZAU-XZOQPEGZSA-N CHEMBL1172171 749941 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27+,30-,31-/m0/s1 QOPUSVUZHPIYER-JHYZPVKISA-N CHEMBL1172216 749942 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6 InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30+,31+/m0/s1 QOPUSVUZHPIYER-TUXGATLDSA-N CHEMBL597209 696457 COc1ccc(cc1)[C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2 InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-21(26)14-19(16-9-11-18(30-3)12-10-16)24-22(27)17-7-5-4-6-8-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1 JQJKHOAJOAWMLN-PMACEKPBSA-N CHEMBL605417 696458 COc1ccc(cc1)[C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2 InChI=1S/C22H29BN2O5/c1-15(2)13-20(23(28)29)25-21(26)14-19(16-9-11-18(30-3)12-10-16)24-22(27)17-7-5-4-6-8-17/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m1/s1 JQJKHOAJOAWMLN-UXHICEINSA-N CHEMBL1442456 966340 COc1ccccc1\C=N\n2c(N)c(C(=O)NC3CCCCC3)c4nc5ccccc5nc24 InChI=1S/C25H26N6O2/c1-33-20-14-8-5-9-16(20)15-27-31-23(26)21(25(32)28-17-10-3-2-4-11-17)22-24(31)30-19-13-7-6-12-18(19)29-22/h5-9,12-15,17H,2-4,10-11,26H2,1H3,(H,28,32) SWVVRYGJCVMRRQ-UHFFFAOYSA-N CHEMBL1899347 1339918 COc1ccccc1\C=N\n2c(N)c(C(=O)NC3CCCCC3)c4nc5ccccc5nc24 InChI=1S/C25H26N6O2/c1-33-20-14-8-5-9-16(20)15-27-31-23(26)21(25(32)28-17-10-3-2-4-11-17)22-24(31)30-19-13-7-6-12-18(19)29-22/h5-9,12-15,17H,2-4,10-11,26H2,1H3,(H,28,32)/b27-15+ SWVVRYGJCVMRRQ-JFLMPSFJSA-N CHEMBL1092114 719987 COc1ccc(cc1)C(=O)O\N=C(/C)\c2nccs2 InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3/b15-9+ LZDAJNLKAUTBLD-OQLLNIDSSA-N CHEMBL1431890 955774 COc1ccc(cc1)C(=O)O\N=C(/C)\c2nccs2 InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3 LZDAJNLKAUTBLD-UHFFFAOYSA-N CHEMBL1575259 1099143 COc1ccc(cc1)N2CC(CC2=O)C(=O)N\N=C\c3c[nH]c4ccccc34 InChI=1S/C21H20N4O3/c1-28-17-8-6-16(7-9-17)25-13-14(10-20(25)26)21(27)24-23-12-15-11-22-19-5-3-2-4-18(15)19/h2-9,11-12,14,22H,10,13H2,1H3,(H,24,27) ONRICFVLRAYPPC-UHFFFAOYSA-N CHEMBL1905960 1346531 COc1ccc(cc1)N2CC(CC2=O)C(=O)N\N=C\c3c[nH]c4ccccc34 InChI=1S/C21H20N4O3/c1-28-17-8-6-16(7-9-17)25-13-14(10-20(25)26)21(27)24-23-12-15-11-22-19-5-3-2-4-18(15)19/h2-9,11-12,14,22H,10,13H2,1H3,(H,24,27)/b23-12+ ONRICFVLRAYPPC-FSJBWODESA-N CHEMBL1885937 1326508 COc1cccc(c1)n2cnc3c(N\N=C\c4ccncc4)ncnc23 InChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24) VARGUUBRJVQGHK-UHFFFAOYSA-N CHEMBL204934 445105 COc1cccc(c1)n2cnc3c(N\N=C\c4ccncc4)ncnc23 InChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24)/b23-10+ VARGUUBRJVQGHK-AUEPDCJTSA-N CHEMBL1797108 1260164 COc1cc(ccc1n2cnc(C)c2)c3cc(C)c(N[C@@H](C)c4ccc(F)cc4)nn3 InChI=1S/C24H24FN5O/c1-15-11-21(28-29-24(15)27-17(3)18-5-8-20(25)9-6-18)19-7-10-22(23(12-19)31-4)30-13-16(2)26-14-30/h5-14,17H,1-4H3,(H,27,29)/t17-/m0/s1 AXSVCBVCOHXIKI-KRWDZBQOSA-N CHEMBL1808597 1266293 COc1cc(ccc1n2cnc(C)c2)c3cc(C)c(N[C@@H](C)c4ccc(F)cc4)nn3 InChI=1S/C24H24FN5O/c1-15-11-21(28-29-24(15)27-17(3)18-5-8-20(25)9-6-18)19-7-10-22(23(12-19)31-4)30-13-16(2)26-14-30/h5-14,17H,1-4H3,(H,27,29)/t17-/m0/s1 AXSVCBVCOHXIKI-KRWDZBQOSA-N CHEMBL1797097 1260153 COc1cc(ccc1n2cnc(C)c2)c3ccc(N[C@@H](C)c4ccc(F)cc4)nn3 InChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)21-10-6-18(12-22(21)30-3)20-9-11-23(28-27-20)26-16(2)17-4-7-19(24)8-5-17/h4-14,16H,1-3H3,(H,26,28)/t16-/m0/s1 BXEVGYDNXQMVEH-INIZCTEOSA-N CHEMBL1808598 1266294 COc1cc(ccc1n2cnc(C)c2)c3ccc(N[C@@H](C)c4ccc(F)cc4)nn3 InChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)21-10-6-18(12-22(21)30-3)20-9-11-23(28-27-20)26-16(2)17-4-7-19(24)8-5-17/h4-14,16H,1-3H3,(H,26,28)/t16-/m0/s1 BXEVGYDNXQMVEH-INIZCTEOSA-N CHEMBL1898159 1338730 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(cc4)C(=O)NCCN(C)C)ncnc23 InChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13-16H,11-12H2,1-3H3,(H,25,33)(H,26,27,30) PGJTVDLNKJZVEU-UHFFFAOYSA-N CHEMBL67374 204736 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(cc4)C(=O)NCCN(C)C)ncnc23 InChI=1S/C24H26N8O2/c1-31(2)12-11-25-24(33)18-9-7-17(8-10-18)14-28-30-22-21-15-29-32(23(21)27-16-26-22)19-5-4-6-20(13-19)34-3/h4-10,13-16H,11-12H2,1-3H3,(H,25,33)(H,26,27,30)/b28-14+ PGJTVDLNKJZVEU-CCVNUDIWSA-N CHEMBL1892740 1333311 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(C)cc4)ncnc23 InChI=1S/C20H18N6O/c1-14-6-8-15(9-7-14)11-23-25-19-18-12-24-26(20(18)22-13-21-19)16-4-3-5-17(10-16)27-2/h3-13H,1-2H3,(H,21,22,25) QRNLICFNSFQHBO-UHFFFAOYSA-N CHEMBL303687 204501 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(C)cc4)ncnc23 InChI=1S/C20H18N6O/c1-14-6-8-15(9-7-14)11-23-25-19-18-12-24-26(20(18)22-13-21-19)16-4-3-5-17(10-16)27-2/h3-13H,1-2H3,(H,21,22,25)/b23-11+ QRNLICFNSFQHBO-FOKLQQMPSA-N CHEMBL1905315 1345886 COc1cccc(c1)n2ncc3c(N\N=C\c4cccc(F)c4)ncnc23 InChI=1S/C19H15FN6O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-12H,1H3,(H,21,22,25) FYLWAIJQFCKHDH-UHFFFAOYSA-N CHEMBL69757 204978 COc1cccc(c1)n2ncc3c(N\N=C\c4cccc(F)c4)ncnc23 InChI=1S/C19H15FN6O/c1-27-16-7-3-6-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-4-2-5-14(20)8-13/h2-12H,1H3,(H,21,22,25)/b23-10+ FYLWAIJQFCKHDH-AUEPDCJTSA-N CHEMBL1878556 1319127 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(F)cc4)ncnc23 InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25) RAOQCDVBADRLDK-UHFFFAOYSA-N CHEMBL65884 204626 COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(F)cc4)ncnc23 InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25)/b23-10+ RAOQCDVBADRLDK-AUEPDCJTSA-N CHEMBL1866235 1306806 COc1cccc(c1)n2nc(C)c3c(N\N=C(/C)\c4ccncc4)ncnc23 InChI=1S/C20H19N7O/c1-13(15-7-9-21-10-8-15)24-25-19-18-14(2)26-27(20(18)23-12-22-19)16-5-4-6-17(11-16)28-3/h4-12H,1-3H3,(H,22,23,25) MMXTYLZRZDGJDX-UHFFFAOYSA-N CHEMBL442363 204047 COc1cccc(c1)n2nc(C)c3c(N\N=C(/C)\c4ccncc4)ncnc23 InChI=1S/C20H19N7O/c1-13(15-7-9-21-10-8-15)24-25-19-18-14(2)26-27(20(18)23-12-22-19)16-5-4-6-17(11-16)28-3/h4-12H,1-3H3,(H,22,23,25)/b24-13+ MMXTYLZRZDGJDX-ZMOGYAJESA-N CHEMBL1078794 716423 COc1ccc(cc1)\N=C/2\OC(=O)C=C2 InChI=1S/C11H9NO3/c1-14-9-4-2-8(3-5-9)12-10-6-7-11(13)15-10/h2-7H,1H3/b12-10+ FSLOMWIJWIXRQY-ZRDIBKRKSA-N CHEMBL1701075 1181806 COc1ccc(cc1)\N=C/2\OC(=O)C=C2 InChI=1S/C11H9NO3/c1-14-9-4-2-8(3-5-9)12-10-6-7-11(13)15-10/h2-7H,1H3 FSLOMWIJWIXRQY-UHFFFAOYSA-N CHEMBL1336510 860394 COc1ccc(cc1)\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2OS2/c1-13-7-4-2-6(3-5-7)11-9-8(10)12-15-14-9/h2-5H,1H3 LRRDBQACGOYDLN-UHFFFAOYSA-N CHEMBL75412 221182 COc1ccc(cc1)\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2OS2/c1-13-7-4-2-6(3-5-7)11-9-8(10)12-15-14-9/h2-5H,1H3/b11-9- LRRDBQACGOYDLN-LUAWRHEFSA-N CHEMBL1876538 1317109 COc1ccc(cc1)\N=C\c2ccccc2 InChI=1S/C14H13NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-11H,1H3/b15-11+ LKHMZCUKGPUKEA-RVDMUPIBSA-N CHEMBL1893412 1333983 COc1ccc(cc1)\N=C\c2ccccc2 InChI=1S/C14H13NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-11H,1H3 LKHMZCUKGPUKEA-UHFFFAOYSA-N CHEMBL1084478 733342 COc1ccccc1\N=C\c2nc(oc2OC(=O)C)c3ccccc3 InChI=1S/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3/b20-12+ BYASTERBUAMEAY-UDWIEESQSA-N CHEMBL1563385 1087269 COc1ccccc1\N=C\c2nc(oc2OC(=O)C)c3ccccc3 InChI=1S/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3 BYASTERBUAMEAY-UHFFFAOYSA-N CHEMBL598010 696739 COc1ccc(cc1)N(C(C)C)C(=O)CN2C=CN(C(=O)[C@H](Cc3n[nH]c4ccccc34)C2=O)c5ccccc5 InChI=1S/C31H31N5O4/c1-21(2)36(23-13-15-24(40-3)16-14-23)29(37)20-34-17-18-35(22-9-5-4-6-10-22)31(39)26(30(34)38)19-28-25-11-7-8-12-27(25)32-33-28/h4-18,21,26H,19-20H2,1-3H3,(H,32,33)/t26-/m0/s1 UDBSKDWEDIFMQS-SANMLTNESA-N CHEMBL598011 696740 COc1ccc(cc1)N(C(C)C)C(=O)CN2C=CN(C(=O)[C@H](Cc3n[nH]c4ccccc34)C2=O)c5ccccc5 InChI=1S/C31H31N5O4/c1-21(2)36(23-13-15-24(40-3)16-14-23)29(37)20-34-17-18-35(22-9-5-4-6-10-22)31(39)26(30(34)38)19-28-25-11-7-8-12-27(25)32-33-28/h4-18,21,26H,19-20H2,1-3H3,(H,32,33)/t26-/m1/s1 UDBSKDWEDIFMQS-AREMUKBSSA-N CHEMBL1364884 888768 COc1ccccc1NC(=O)C2=Cc3ccccc3O/C/2=N\O InChI=1S/C17H14N2O4/c1-22-15-9-5-3-7-13(15)18-16(20)12-10-11-6-2-4-8-14(11)23-17(12)19-21/h2-10,21H,1H3,(H,18,20) LSTLIORCEMTQDG-UHFFFAOYSA-N CHEMBL1733605 1214336 COc1ccccc1NC(=O)C2=Cc3ccccc3O/C/2=N\O InChI=1S/C17H14N2O4/c1-22-15-9-5-3-7-13(15)18-16(20)12-10-11-6-2-4-8-14(11)23-17(12)19-21/h2-10,21H,1H3,(H,18,20)/b19-17- LSTLIORCEMTQDG-ZPHPHTNESA-N CHEMBL1730336 1211067 COc1ccc(cc1NC(=O)CC2S\C(=N\c3cccc(C)c3C)\N(\N=C\c4cccc(OC)c4OC)C2=O)[N+](=O)[O-] InChI=1S/C29H29N5O7S/c1-17-8-6-10-21(18(17)2)32-29-33(30-16-19-9-7-11-24(40-4)27(19)41-5)28(36)25(42-29)15-26(35)31-22-14-20(34(37)38)12-13-23(22)39-3/h6-14,16,25H,15H2,1-5H3,(H,31,35) YVKNWVUCBHCRPC-UHFFFAOYSA-N CHEMBL1883488 1324059 COc1ccc(cc1NC(=O)CC2S\C(=N\c3cccc(C)c3C)\N(\N=C\c4cccc(OC)c4OC)C2=O)[N+](=O)[O-] InChI=1S/C29H29N5O7S/c1-17-8-6-10-21(18(17)2)32-29-33(30-16-19-9-7-11-24(40-4)27(19)41-5)28(36)25(42-29)15-26(35)31-22-14-20(34(37)38)12-13-23(22)39-3/h6-14,16,25H,15H2,1-5H3,(H,31,35)/b30-16+,32-29+ YVKNWVUCBHCRPC-WTGHAHPMSA-N CHEMBL1368261 892145 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37-,40-38- OHMJKMNGYYWCHB-YKSAKOAQSA-N CHEMBL311909 216660 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ OHMJKMNGYYWCHB-HVMBLDELSA-N CHEMBL1650563 1162325 COc1ccc(cc1N=Nc2c(O)c3ccc(Nc4nc(Nc5ccccc5)nc(Nc6cc(C)c(cc6OC)N=Nc7cc(cc8cc(cc(O)c78)S(=O)(=O)O)S(=O)(=O)O)n4)cc3cc2S(=O)(=O)O)S(=O)(=O)O InChI=1S/C44H36N10O16S4/c1-22-13-32(37(70-3)21-31(22)51-53-34-19-28(72(60,61)62)15-24-16-29(73(63,64)65)20-35(55)39(24)34)47-44-49-42(45-25-7-5-4-6-8-25)48-43(50-44)46-26-9-11-30-23(14-26)17-38(74(66,67)68)40(41(30)56)54-52-33-18-27(71(57,58)59)10-12-36(33)69-2/h4-21,55-56H,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,46,47,48,49,50)/b53-51-,54-52+ WCUQJAMKDBWCOW-PIAHHNDRSA-N CHEMBL216826 279068 COc1ccc(cc1N=Nc2c(O)c3ccc(Nc4nc(Nc5ccccc5)nc(Nc6cc(C)c(cc6OC)N=Nc7cc(cc8cc(cc(O)c78)S(=O)(=O)O)S(=O)(=O)O)n4)cc3cc2S(=O)(=O)O)S(=O)(=O)O InChI=1S/C44H36N10O16S4/c1-22-13-32(37(70-3)21-31(22)51-53-34-19-28(72(60,61)62)15-24-16-29(73(63,64)65)20-35(55)39(24)34)47-44-49-42(45-25-7-5-4-6-8-25)48-43(50-44)46-26-9-11-30-23(14-26)17-38(74(66,67)68)40(41(30)56)54-52-33-18-27(71(57,58)59)10-12-36(33)69-2/h4-21,55-56H,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,46,47,48,49,50)/b53-51+,54-52+ WCUQJAMKDBWCOW-NQOGYPPHSA-N CHEMBL1457966 981850 COc1ccc(cc1)N=[N+]([O-])c2ccc(OC)cc2 InChI=1S/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3/b16-15+ KAEZRSFWWCTVNP-FOCLMDBBSA-N CHEMBL1731369 1212100 COc1ccc(cc1)N=[N+]([O-])c2ccc(OC)cc2 InChI=1S/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3 KAEZRSFWWCTVNP-UHFFFAOYSA-N CHEMBL1539854 1063738 COc1ccccc1NS(=O)(=O)c2cc(ccc2N\N=C\c3c(C)[nH]c4ccccc34)[N+](=O)[O-] InChI=1S/C23H21N5O5S/c1-15-18(17-7-3-4-8-19(17)25-15)14-24-26-21-12-11-16(28(29)30)13-23(21)34(31,32)27-20-9-5-6-10-22(20)33-2/h3-14,25-27H,1-2H3 KGMHUQFANVKPAU-UHFFFAOYSA-N CHEMBL1725983 1206714 COc1ccccc1NS(=O)(=O)c2cc(ccc2N\N=C\c3c(C)[nH]c4ccccc34)[N+](=O)[O-] InChI=1S/C23H21N5O5S/c1-15-18(17-7-3-4-8-19(17)25-15)14-24-26-21-12-11-16(28(29)30)13-23(21)34(31,32)27-20-9-5-6-10-22(20)33-2/h3-14,25-27H,1-2H3/b24-14+ KGMHUQFANVKPAU-ZVHZXABRSA-N CHEMBL1497257 1021141 COc1ccccc1NS(=O)(=O)c2cc(ccc2N\N=C\c3c[nH]c4ccccc34)[N+](=O)[O-] InChI=1S/C22H19N5O5S/c1-32-21-9-5-4-8-19(21)26-33(30,31)22-12-16(27(28)29)10-11-20(22)25-24-14-15-13-23-18-7-3-2-6-17(15)18/h2-14,23,25-26H,1H3 OACYPOOCIAOSFF-UHFFFAOYSA-N CHEMBL1899958 1340529 COc1ccccc1NS(=O)(=O)c2cc(ccc2N\N=C\c3c[nH]c4ccccc34)[N+](=O)[O-] InChI=1S/C22H19N5O5S/c1-32-21-9-5-4-8-19(21)26-33(30,31)22-12-16(27(28)29)10-11-20(22)25-24-14-15-13-23-18-7-3-2-6-17(15)18/h2-14,23,25-26H,1H3/b24-14+ OACYPOOCIAOSFF-ZVHZXABRSA-N CHEMBL1451010 974894 COc1ccccc1OCc2ccc(cc2)C(=O)N\N=C\c3occc3 InChI=1S/C20H18N2O4/c1-24-18-6-2-3-7-19(18)26-14-15-8-10-16(11-9-15)20(23)22-21-13-17-5-4-12-25-17/h2-13H,14H2,1H3,(H,22,23) UTZLHNIXQYJGDE-UHFFFAOYSA-N CHEMBL483190 614118 COc1ccccc1OCc2ccc(cc2)C(=O)N\N=C\c3occc3 InChI=1S/C20H18N2O4/c1-24-18-6-2-3-7-19(18)26-14-15-8-10-16(11-9-15)20(23)22-21-13-17-5-4-12-25-17/h2-13H,14H2,1H3,(H,22,23)/b21-13+ UTZLHNIXQYJGDE-FYJGNVAPSA-N CHEMBL1454372 978256 COc1ccc(cc1OC)c2nn(cc2\C=N\Nc3ccc(cc3[N+](=O)[O-])S(=O)(=O)N)c4ccccc4 InChI=1S/C24H22N6O6S/c1-35-22-11-8-16(12-23(22)36-2)24-17(15-29(28-24)18-6-4-3-5-7-18)14-26-27-20-10-9-19(37(25,33)34)13-21(20)30(31)32/h3-15,27H,1-2H3,(H2,25,33,34) UALNPHZZBNFEHQ-UHFFFAOYSA-N CHEMBL1728821 1209552 COc1ccc(cc1OC)c2nn(cc2\C=N\Nc3ccc(cc3[N+](=O)[O-])S(=O)(=O)N)c4ccccc4 InChI=1S/C24H22N6O6S/c1-35-22-11-8-16(12-23(22)36-2)24-17(15-29(28-24)18-6-4-3-5-7-18)14-26-27-20-10-9-19(37(25,33)34)13-21(20)30(31)32/h3-15,27H,1-2H3,(H2,25,33,34)/b26-14+ UALNPHZZBNFEHQ-VULFUBBASA-N CHEMBL538149 660130 COc1ccc(cc1OC)[C@H](O)[C@H](C)Oc2ccc(cc2OC)[C@@H]3O[C@H]([C@@H](C)[C@H]3C)c4ccc(O[C@@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4 InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41-,42-/m1/s1 ZGXXNVOBEIRACL-LFJOMQMDSA-N CHEMBL550919 660129 COc1ccc(cc1OC)[C@H](O)[C@H](C)Oc2ccc(cc2OC)[C@@H]3O[C@H]([C@@H](C)[C@H]3C)c4ccc(O[C@@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4 InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1 ZGXXNVOBEIRACL-VOGCUZRYSA-N CHEMBL559352 665435 COc1ccc(cc1OC)[C@H](O)[C@H](C)Oc2ccc(cc2OC)[C@@H]3O[C@H]([C@@H](C)[C@H]3C)c4ccc(O[C@@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4 InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41-,42+/m1/s1 ZGXXNVOBEIRACL-XFFYQIBISA-N CHEMBL1325928 849812 COc1ccc(cc1OC)\C(=N/O)\c2nccc3cc(OC)c(OC)cc23 InChI=1S/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3 MWEXIACDYMVJBD-UHFFFAOYSA-N CHEMBL150023 350874 COc1ccc(cc1OC)\C(=N/O)\c2nccc3cc(OC)c(OC)cc23 InChI=1S/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3/b22-19+ MWEXIACDYMVJBD-ZBJSNUHESA-N CHEMBL591722 697952 COc1cc(ccc1O)[C@H]2Oc3ccc(cc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24+,25+/m0/s1 FDQAOULAVFHKBX-MNPDLOSFSA-N CHEMBL592676 697951 COc1cc(ccc1O)[C@H]2Oc3ccc(cc3O[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 FDQAOULAVFHKBX-HKTJVKLFSA-N CHEMBL130493 319529 COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 BMLIIPOXVWESJG-LMBCONBSSA-N CHEMBL589325 697915 COc1cc(ccc1O)[C@H]2Oc3c(O)cc(cc3[C@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1 BMLIIPOXVWESJG-KEDVUCMTSA-N CHEMBL407339 531829 COc1cc(ccc1O)[C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2 InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1 DFUOJBWSSSODTR-YVEFUNNKSA-N CHEMBL592378 697463 COc1cc(ccc1O)[C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2 InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1 DFUOJBWSSSODTR-SJCJKPOMSA-N CHEMBL1689262 1177712 COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc2ccc(\C=C\CO)cc2OC InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 FYEZJIXULOZDRT-FMEUAVTJSA-N CHEMBL560169 658200 COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc2ccc(\C=C\CO)cc2OC InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 FYEZJIXULOZDRT-WGLWSTOQSA-N CHEMBL1869658 1310229 COc1ccc(cc1OC)S(=O)(=O)N\N=C\c2cccc[n+]2[O-] InChI=1S/C14H15N3O5S/c1-21-13-7-6-12(9-14(13)22-2)23(19,20)16-15-10-11-5-3-4-8-17(11)18/h3-10,16H,1-2H3 DKBAGGIUMQKJEB-UHFFFAOYSA-N CHEMBL345460 362711 COc1ccc(cc1OC)S(=O)(=O)N\N=C\c2cccc[n+]2[O-] InChI=1S/C14H15N3O5S/c1-21-13-7-6-12(9-14(13)22-2)23(19,20)16-15-10-11-5-3-4-8-17(11)18/h3-10,16H,1-2H3/b15-10+ DKBAGGIUMQKJEB-XNTDXEJSSA-N CHEMBL1347550 871434 COc1ccccc1Sc2ccccc2\C=N\NC(=O)N InChI=1S/C15H15N3O2S/c1-20-12-7-3-5-9-14(12)21-13-8-4-2-6-11(13)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19) IIOJKNJSBJPBLY-UHFFFAOYSA-N CHEMBL493764 577002 COc1ccccc1Sc2ccccc2\C=N\NC(=O)N InChI=1S/C15H15N3O2S/c1-20-12-7-3-5-9-14(12)21-13-8-4-2-6-11(13)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19)/b17-10+ IIOJKNJSBJPBLY-LICLKQGHSA-N CHEMBL606558 710062 COc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2 InChI=1S/C21H25N3O3S/c1-24-11-3-4-17(24)12-15-14-22-21-10-5-16(13-20(15)21)23-28(25,26)19-8-6-18(27-2)7-9-19/h5-10,13-14,17,22-23H,3-4,11-12H2,1-2H3/t17-/m1/s1 YWZXVSGZOKGKHU-QGZVFWFLSA-N CHEMBL606766 710076 COc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2 InChI=1S/C21H25N3O3S/c1-24-11-3-4-17(24)12-15-14-22-21-10-5-16(13-20(15)21)23-28(25,26)19-8-6-18(27-2)7-9-19/h5-10,13-14,17,22-23H,3-4,11-12H2,1-2H3/t17-/m0/s1 YWZXVSGZOKGKHU-KRWDZBQOSA-N CHEMBL107218 273420 COc1ccc(\C=C\2/Cc3ccccc3C2=O)cc1OC InChI=1S/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3/b14-9+ FJGZVPFZRZDBNC-NTEUORMPSA-N CHEMBL1527390 1051274 COc1ccc(\C=C\2/Cc3ccccc3C2=O)cc1OC InChI=1S/C18H16O3/c1-20-16-8-7-12(10-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3 FJGZVPFZRZDBNC-UHFFFAOYSA-N CHEMBL1905124 1345695 COc1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3 QYTJDCMWDKBJFO-UHFFFAOYSA-N CHEMBL281870 139477 COc1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+ QYTJDCMWDKBJFO-NTCAYCPXSA-N CHEMBL1421234 945118 COc1ccc(\C=C\2/CCOC2=O)cc1 InChI=1S/C12H12O3/c1-14-11-4-2-9(3-5-11)8-10-6-7-15-12(10)13/h2-5,8H,6-7H2,1H3 MBSKMEQHKIKWQZ-UHFFFAOYSA-N CHEMBL1612487 1136371 COc1ccc(\C=C\2/CCOC2=O)cc1 InChI=1S/C12H12O3/c1-14-11-4-2-9(3-5-11)8-10-6-7-15-12(10)13/h2-5,8H,6-7H2,1H3/b10-8+ MBSKMEQHKIKWQZ-CSKARUKUSA-N CHEMBL1801017 1262087 COc1cccc(C2=CC(=O)c3ccccc3O2)c1OC InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 OHEGMEUWGGBBHR-UHFFFAOYSA-N CHEMBL1835789 1279847 COc1cccc(C2=CC(=O)c3ccccc3O2)c1OC InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 OHEGMEUWGGBBHR-UHFFFAOYSA-N CHEMBL1541033 1064917 COc1ccc(\C=C\2/Sc3nc(c4ccccc4)c(c5ccccc5)n3C2=O)cc1OC InChI=1S/C26H20N2O3S/c1-30-20-14-13-17(15-21(20)31-2)16-22-25(29)28-24(19-11-7-4-8-12-19)23(27-26(28)32-22)18-9-5-3-6-10-18/h3-16H,1-2H3 ZZUXABLVSFALIF-UHFFFAOYSA-N CHEMBL1903510 1344081 COc1ccc(\C=C\2/Sc3nc(c4ccccc4)c(c5ccccc5)n3C2=O)cc1OC InChI=1S/C26H20N2O3S/c1-30-20-14-13-17(15-21(20)31-2)16-22-25(29)28-24(19-11-7-4-8-12-19)23(27-26(28)32-22)18-9-5-3-6-10-18/h3-16H,1-2H3/b22-16- ZZUXABLVSFALIF-JWGURIENSA-N CHEMBL1700458 1181189 COc1ccc(\C=C/2\SC(=O)NC2=O)cc1OC InChI=1S/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15) ARJGUVIAPHIKLE-UHFFFAOYSA-N CHEMBL244859 491258 COc1ccc(\C=C/2\SC(=O)NC2=O)cc1OC InChI=1S/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+ ARJGUVIAPHIKLE-UXBLZVDNSA-N CHEMBL1311826 835710 COc1ccc(C)cc1N=Nc2ccc(O)c3ncccc23 InChI=1S/C17H15N3O2/c1-11-5-8-16(22-2)14(10-11)20-19-13-6-7-15(21)17-12(13)4-3-9-18-17/h3-10,21H,1-2H3 CLRFQYDSYIRYQC-UHFFFAOYSA-N CHEMBL1532039 1055923 COc1ccc(C)cc1N=Nc2ccc(O)c3ncccc23 InChI=1S/C17H15N3O2/c1-11-5-8-16(22-2)14(10-11)20-19-13-6-7-15(21)17-12(13)4-3-9-18-17/h3-10,21H,1-2H3/b20-19+ CLRFQYDSYIRYQC-FMQUCBEESA-N CHEMBL1596868 1120752 COc1cccc(\C=C\2/CCc3ccccc3C2=O)c1 InChI=1S/C18H16O2/c1-20-16-7-4-5-13(12-16)11-15-10-9-14-6-2-3-8-17(14)18(15)19/h2-8,11-12H,9-10H2,1H3 BFLYDBJQMZPJGI-UHFFFAOYSA-N CHEMBL29542 139478 COc1cccc(\C=C\2/CCc3ccccc3C2=O)c1 InChI=1S/C18H16O2/c1-20-16-7-4-5-13(12-16)11-15-10-9-14-6-2-3-8-17(14)18(15)19/h2-8,11-12H,9-10H2,1H3/b15-11+ BFLYDBJQMZPJGI-RVDMUPIBSA-N CHEMBL121071 298304 COc1ccc(\C=C\c2ccc3ccccc3n2)c(OC)c1 InChI=1S/C19H17NO2/c1-21-17-12-9-15(19(13-17)22-2)8-11-16-10-7-14-5-3-4-6-18(14)20-16/h3-13H,1-2H3/b11-8+ HMABDLSTKKQESN-DHZHZOJOSA-N CHEMBL1887233 1327804 COc1ccc(\C=C\c2ccc3ccccc3n2)c(OC)c1 InChI=1S/C19H17NO2/c1-21-17-12-9-15(19(13-17)22-2)8-11-16-10-7-14-5-3-4-6-18(14)20-16/h3-13H,1-2H3 HMABDLSTKKQESN-UHFFFAOYSA-N CHEMBL1874158 1314729 COc1cccc(\C=C\c2nccc3ccccc23)c1OC InChI=1S/C19H17NO2/c1-21-18-9-5-7-15(19(18)22-2)10-11-17-16-8-4-3-6-14(16)12-13-20-17/h3-13H,1-2H3 QSJOMUILXIIUFZ-UHFFFAOYSA-N CHEMBL1889162 1329733 COc1cccc(\C=C\c2nccc3ccccc23)c1OC InChI=1S/C19H17NO2/c1-21-18-9-5-7-15(19(18)22-2)10-11-17-16-8-4-3-6-14(16)12-13-20-17/h3-13H,1-2H3/b11-10+ QSJOMUILXIIUFZ-ZHACJKMWSA-N CHEMBL600817 703132 COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1 InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m1/s1 COUYJEVMBVSIHV-GOSISDBHSA-N CHEMBL605846 703199 COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1 InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1 COUYJEVMBVSIHV-SFHVURJKSA-N CHEMBL1730073 1210804 COc1ccc(\C=C(\C#N)/c2ccc(OC)cc2)cc1 InChI=1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3 GGSJIARERFIGST-UHFFFAOYSA-N CHEMBL78525 228347 COc1ccc(\C=C(\C#N)/c2ccc(OC)cc2)cc1 InChI=1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11- GGSJIARERFIGST-PTNGSMBKSA-N CHEMBL1866619 1307190 COc1ccc(\C=C\C(=O)c2ccc(OC)c(OC)c2)cc1O InChI=1S/C18H18O5/c1-21-16-8-5-12(10-15(16)20)4-7-14(19)13-6-9-17(22-2)18(11-13)23-3/h4-11,20H,1-3H3 WCFCUJHEHZOPLY-UHFFFAOYSA-N CHEMBL571412 681438 COc1ccc(\C=C\C(=O)c2ccc(OC)c(OC)c2)cc1O InChI=1S/C18H18O5/c1-21-16-8-5-12(10-15(16)20)4-7-14(19)13-6-9-17(22-2)18(11-13)23-3/h4-11,20H,1-3H3/b7-4+ WCFCUJHEHZOPLY-QPJJXVBHSA-N CHEMBL1702432 1183163 COc1ccc(\C=C\C(=O)c2ccc(OC)c(OC)c2O)cc1OC InChI=1S/C19H20O6/c1-22-15-9-6-12(11-17(15)24-3)5-8-14(20)13-7-10-16(23-2)19(25-4)18(13)21/h5-11,21H,1-4H3 BOYAGHNMYQPGKZ-UHFFFAOYSA-N CHEMBL316850 254679 COc1ccc(\C=C\C(=O)c2ccc(OC)c(OC)c2O)cc1OC InChI=1S/C19H20O6/c1-22-15-9-6-12(11-17(15)24-3)5-8-14(20)13-7-10-16(23-2)19(25-4)18(13)21/h5-11,21H,1-4H3/b8-5+ BOYAGHNMYQPGKZ-VMPITWQZSA-N CHEMBL1528842 1052726 COc1ccc(\C=C\C(=O)c2cc(O)ccc2O)cc1 InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ FUQGIYDZGLORRC-XBXARRHUSA-N CHEMBL1712788 1193519 COc1ccc(\C=C\C(=O)c2cc(O)ccc2O)cc1 InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3 FUQGIYDZGLORRC-UHFFFAOYSA-N CHEMBL1593596 1117480 COC1C(C)\C(=C/CCOCC=C)\c2ccccc12 InChI=1S/C17H22O2/c1-4-11-19-12-7-10-14-13(2)17(18-3)16-9-6-5-8-15(14)16/h4-6,8-10,13,17H,1,7,11-12H2,2-3H3/b14-10+ XNZDUOBXSCICTB-GXDHUFHOSA-N CHEMBL1734027 1214758 COC1C(C)\C(=C/CCOCC=C)\c2ccccc12 InChI=1S/C17H22O2/c1-4-11-19-12-7-10-14-13(2)17(18-3)16-9-6-5-8-15(14)16/h4-6,8-10,13,17H,1,7,11-12H2,2-3H3 XNZDUOBXSCICTB-UHFFFAOYSA-N CHEMBL1712739 1193470 COc1ccc(\C=C(\C(=O)O)/c2ccc(OC)cc2)cc1 InChI=1S/C17H16O4/c1-20-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19) DUVDSIWOHRUZCS-UHFFFAOYSA-N CHEMBL309612 228238 COc1ccc(\C=C(\C(=O)O)/c2ccc(OC)cc2)cc1 InChI=1S/C17H16O4/c1-20-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19)/b16-11+ DUVDSIWOHRUZCS-LFIBNONCSA-N CHEMBL1356098 879982 COC1C(C)C(\C=C\C(=O)OC)c2ccccc12 InChI=1S/C15H18O3/c1-10-11(8-9-14(16)17-2)12-6-4-5-7-13(12)15(10)18-3/h4-11,15H,1-3H3/b9-8+ CMKYBWAWPBVWFW-CMDGGOBGSA-N CHEMBL1732054 1212785 COC1C(C)C(\C=C\C(=O)OC)c2ccccc12 InChI=1S/C15H18O3/c1-10-11(8-9-14(16)17-2)12-6-4-5-7-13(12)15(10)18-3/h4-11,15H,1-3H3 CMKYBWAWPBVWFW-UHFFFAOYSA-N CHEMBL558667 666522 COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccccc2)ccc1O InChI=1S/C20H26O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,17-18,21-23H,7-8,10-11,14H2,1H3/t17-,18-/m0/s1 GGNVNVJXTWDKHG-ROUUACIJSA-N CHEMBL571666 661216 COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccccc2)ccc1O InChI=1S/C20H26O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,17-18,21-23H,7-8,10-11,14H2,1H3/t17-,18+/m0/s1 GGNVNVJXTWDKHG-ZWKOTPCHSA-N CHEMBL1357360 881244 COc1ccc(\C=C\N(CCc2ccc(OC)c(OC)c2)C(=O)c3ccccn3)cc1 InChI=1S/C25H26N2O4/c1-29-21-10-7-19(8-11-21)13-16-27(25(28)22-6-4-5-15-26-22)17-14-20-9-12-23(30-2)24(18-20)31-3/h4-13,15-16,18H,14,17H2,1-3H3/b16-13+ QVDMHXUBHJZRFF-DTQAZKPQSA-N CHEMBL1714052 1194783 COc1ccc(\C=C\N(CCc2ccc(OC)c(OC)c2)C(=O)c3ccccn3)cc1 InChI=1S/C25H26N2O4/c1-29-21-10-7-19(8-11-21)13-16-27(25(28)22-6-4-5-15-26-22)17-14-20-9-12-23(30-2)24(18-20)31-3/h4-13,15-16,18H,14,17H2,1-3H3 QVDMHXUBHJZRFF-UHFFFAOYSA-N CHEMBL1568917 1092801 COc1ccc(\C=C\NC(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H17NO3/c1-20-15-7-3-13(4-8-15)11-12-18-17(19)14-5-9-16(21-2)10-6-14/h3-12H,1-2H3,(H,18,19)/b12-11+ YPHPYMAYNNCAPP-VAWYXSNFSA-N CHEMBL1701481 1182212 COc1ccc(\C=C\NC(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H17NO3/c1-20-15-7-3-13(4-8-15)11-12-18-17(19)14-5-9-16(21-2)10-6-14/h3-12H,1-2H3,(H,18,19) YPHPYMAYNNCAPP-UHFFFAOYSA-N CHEMBL1173480 750730 COc1cccc(CNC(=O)C2CCN(CC2)[C@H](C)c3ccc4ccccc4c3)c1 InChI=1S/C26H30N2O2/c1-19(23-11-10-21-7-3-4-8-24(21)17-23)28-14-12-22(13-15-28)26(29)27-18-20-6-5-9-25(16-20)30-2/h3-11,16-17,19,22H,12-15,18H2,1-2H3,(H,27,29)/t19-/m0/s1 BIQUQYCSENVAEU-IBGZPJMESA-N CHEMBL1173664 750409 COc1cccc(CNC(=O)C2CCN(CC2)[C@H](C)c3ccc4ccccc4c3)c1 InChI=1S/C26H30N2O2/c1-19(23-11-10-21-7-3-4-8-24(21)17-23)28-14-12-22(13-15-28)26(29)27-18-20-6-5-9-25(16-20)30-2/h3-11,16-17,19,22H,12-15,18H2,1-2H3,(H,27,29)/t19-/m1/s1 BIQUQYCSENVAEU-LJQANCHMSA-N CHEMBL1451697 975581 COc1ccc(\C=C\NC(=O)Cc2ccc(OC)c(OC)c2)cc1 InChI=1S/C19H21NO4/c1-22-16-7-4-14(5-8-16)10-11-20-19(21)13-15-6-9-17(23-2)18(12-15)24-3/h4-12H,13H2,1-3H3,(H,20,21)/b11-10+ LXOGFDAGOALMHE-ZHACJKMWSA-N CHEMBL1712737 1193468 COc1ccc(\C=C\NC(=O)Cc2ccc(OC)c(OC)c2)cc1 InChI=1S/C19H21NO4/c1-22-16-7-4-14(5-8-16)10-11-20-19(21)13-15-6-9-17(23-2)18(12-15)24-3/h4-12H,13H2,1-3H3,(H,20,21) LXOGFDAGOALMHE-UHFFFAOYSA-N CHEMBL1351860 875744 COc1ccc(CCNC(=O)CC2S\C(=N\C)\N(C)C2=O)cc1OC InChI=1S/C17H23N3O4S/c1-18-17-20(2)16(22)14(25-17)10-15(21)19-8-7-11-5-6-12(23-3)13(9-11)24-4/h5-6,9,14H,7-8,10H2,1-4H3,(H,19,21) KXVNLDDRAGZSSQ-UHFFFAOYSA-N CHEMBL1734082 1214813 COc1ccc(CCNC(=O)CC2S\C(=N\C)\N(C)C2=O)cc1OC InChI=1S/C17H23N3O4S/c1-18-17-20(2)16(22)14(25-17)10-15(21)19-8-7-11-5-6-12(23-3)13(9-11)24-4/h5-6,9,14H,7-8,10H2,1-4H3,(H,19,21)/b18-17+ KXVNLDDRAGZSSQ-ISLYRVAYSA-N CHEMBL116595 295618 COc1cc(\C=C(/C#N)\C(=O)N)cc(CSc2ccccc2)c1O InChI=1S/C18H16N2O3S/c1-23-16-9-12(7-13(10-19)18(20)22)8-14(17(16)21)11-24-15-5-3-2-4-6-15/h2-9,21H,11H2,1H3,(H2,20,22)/b13-7+ FOGXCBUSKWTDKV-NTUHNPAUSA-N CHEMBL1705757 1186488 COc1cc(\C=C(/C#N)\C(=O)N)cc(CSc2ccccc2)c1O InChI=1S/C18H16N2O3S/c1-23-16-9-12(7-13(10-19)18(20)22)8-14(17(16)21)11-24-15-5-3-2-4-6-15/h2-9,21H,11H2,1H3,(H2,20,22) FOGXCBUSKWTDKV-UHFFFAOYSA-N CHEMBL1723863 1204594 COc1cccc(\C=N\NC(=O)c2ccncc2)c1O InChI=1S/C14H13N3O3/c1-20-12-4-2-3-11(13(12)18)9-16-17-14(19)10-5-7-15-8-6-10/h2-9,18H,1H3,(H,17,19) VWLOTRPSIVIFDW-UHFFFAOYSA-N CHEMBL200555 434109 COc1cccc(\C=N\NC(=O)c2ccncc2)c1O InChI=1S/C14H13N3O3/c1-20-12-4-2-3-11(13(12)18)9-16-17-14(19)10-5-7-15-8-6-10/h2-9,18H,1H3,(H,17,19)/b16-9+ VWLOTRPSIVIFDW-CXUHLZMHSA-N CHEMBL1319699 843583 COc1cccc(\C=N\NC(=O)c2cnccn2)c1 InChI=1S/C13H12N4O2/c1-19-11-4-2-3-10(7-11)8-16-17-13(18)12-9-14-5-6-15-12/h2-9H,1H3,(H,17,18) WJLCDTYVDBIMIN-UHFFFAOYSA-N CHEMBL570337 674637 COc1cccc(\C=N\NC(=O)c2cnccn2)c1 InChI=1S/C13H12N4O2/c1-19-11-4-2-3-10(7-11)8-16-17-13(18)12-9-14-5-6-15-12/h2-9H,1H3,(H,17,18)/b16-8+ WJLCDTYVDBIMIN-LZYBPNLTSA-N CHEMBL1091723 721793 COc1cc(cc(\C=N\NC(=O)CC#N)c1O)[N+](=O)[O-] InChI=1S/C11H10N4O5/c1-20-9-5-8(15(18)19)4-7(11(9)17)6-13-14-10(16)2-3-12/h4-6,17H,2H2,1H3,(H,14,16)/b13-6+ FFXAXBWNIHNCFR-AWNIVKPZSA-N CHEMBL1377427 901311 COc1cc(cc(\C=N\NC(=O)CC#N)c1O)[N+](=O)[O-] InChI=1S/C11H10N4O5/c1-20-9-5-8(15(18)19)4-7(11(9)17)6-13-14-10(16)2-3-12/h4-6,17H,2H2,1H3,(H,14,16) FFXAXBWNIHNCFR-UHFFFAOYSA-N CHEMBL1880298 1320869 COc1cc(\C=C\C(=O)c2ccccc2)cc(OC)c1OC InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3 MFDFEQQOFGIZAS-UHFFFAOYSA-N CHEMBL61592 192150 COc1cc(\C=C\C(=O)c2ccccc2)cc(OC)c1OC InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3/b10-9+ MFDFEQQOFGIZAS-MDZDMXLPSA-N CHEMBL1700119 1180850 COc1cc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC InChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3 WOJJYHZSZSSQJL-UHFFFAOYSA-N CHEMBL17442 118784 COc1cc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC InChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3/b8-7+ WOJJYHZSZSSQJL-BQYQJAHWSA-N CHEMBL551564 665257 COc1cc(\C=C\CO)ccc1O[C@H](CO)[C@H](O)c2ccc(O)cc2 InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19+/m1/s1 YCPLFSHHVNUIPO-KTBRJVSMSA-N CHEMBL552045 661801 COc1cc(\C=C\CO)ccc1O[C@H](CO)[C@H](O)c2ccc(O)cc2 InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19-/m1/s1 YCPLFSHHVNUIPO-CJIROOEOSA-N CHEMBL468880 613787 COc1cc(C[C@@H](C)N)c(OC)cc1Br InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1 FXMWUTGUCAKGQL-ZETCQYMHSA-N CHEMBL69700 205950 COc1cc(C[C@@H](C)N)c(OC)cc1Br InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1 FXMWUTGUCAKGQL-SSDOTTSWSA-N CHEMBL1435053 958937 COc1ccc(Cl)cc1N=Nc2ncc[nH]2 InChI=1S/C10H9ClN4O/c1-16-9-3-2-7(11)6-8(9)14-15-10-12-4-5-13-10/h2-6H,1H3,(H,12,13)/b15-14- IXQGZPLNCYHNKT-PFONDFGASA-N CHEMBL1590417 1114301 COc1ccc(Cl)cc1N=Nc2ncc[nH]2 InChI=1S/C10H9ClN4O/c1-16-9-3-2-7(11)6-8(9)14-15-10-12-4-5-13-10/h2-6H,1H3,(H,12,13)/b15-14+ IXQGZPLNCYHNKT-CCEZHUSRSA-N CHEMBL499905 622435 COc1ccc(Cn2cc(C[C@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c4ccccc24)cc1 InChI=1S/C29H28N2O6S/c1-3-4-17-37-24-13-15-25(16-14-24)38(34,35)30-27(29(32)33)18-22-20-31(28-8-6-5-7-26(22)28)19-21-9-11-23(36-2)12-10-21/h5-16,20,27,30H,17-19H2,1-2H3,(H,32,33)/t27-/m1/s1 JUSNXCIZGYMOPC-HHHXNRCGSA-N CHEMBL524470 622510 COc1ccc(Cn2cc(C[C@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c4ccccc24)cc1 InChI=1S/C29H28N2O6S/c1-3-4-17-37-24-13-15-25(16-14-24)38(34,35)30-27(29(32)33)18-22-20-31(28-8-6-5-7-26(22)28)19-21-9-11-23(36-2)12-10-21/h5-16,20,27,30H,17-19H2,1-2H3,(H,32,33)/t27-/m0/s1 JUSNXCIZGYMOPC-MHZLTWQESA-N CHEMBL492576 577978 COc1ccc(CN2C[C@H]3Cc4c(C)c5ccccc5nc4[C@H]2CN3CC=C)cc1 InChI=1S/C26H29N3O/c1-4-13-28-17-25-26-23(18(2)22-7-5-6-8-24(22)27-26)14-20(28)16-29(25)15-19-9-11-21(30-3)12-10-19/h4-12,20,25H,1,13-17H2,2-3H3/t20-,25+/m0/s1 UJYVTFBXRHKUFI-NBGIEHNGSA-N CHEMBL492578 577980 COc1ccc(CN2C[C@H]3Cc4c(C)c5ccccc5nc4[C@H]2CN3CC=C)cc1 InChI=1S/C26H29N3O/c1-4-13-28-17-25-26-23(18(2)22-7-5-6-8-24(22)27-26)14-20(28)16-29(25)15-19-9-11-21(30-3)12-10-19/h4-12,20,25H,1,13-17H2,2-3H3/t20-,25+/m1/s1 UJYVTFBXRHKUFI-NLFFAJNJSA-N CHEMBL494954 578403 COc1ccc(CN2C[C@H]3Cc4c([nH]c5ccccc45)[C@H]2CN3CC=C)cc1 InChI=1S/C24H27N3O/c1-3-12-26-16-23-24-21(20-6-4-5-7-22(20)25-24)13-18(26)15-27(23)14-17-8-10-19(28-2)11-9-17/h3-11,18,23,25H,1,12-16H2,2H3/t18-,23+/m0/s1 YXNBXEUSILNDFN-FDDCHVKYSA-N CHEMBL494955 578404 COc1ccc(CN2C[C@H]3Cc4c([nH]c5ccccc45)[C@H]2CN3CC=C)cc1 InChI=1S/C24H27N3O/c1-3-12-26-16-23-24-21(20-6-4-5-7-22(20)25-24)13-18(26)15-27(23)14-17-8-10-19(28-2)11-9-17/h3-11,18,23,25H,1,12-16H2,2H3/t18-,23+/m1/s1 YXNBXEUSILNDFN-JPYJTQIMSA-N CHEMBL492783 578472 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccccc45)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H29N3O2/c1-4-11-27-16-23-25-21(20-7-5-6-8-22(20)26-25)12-18(27)15-28(23)14-17-9-10-19(29-2)13-24(17)30-3/h4-10,13,18,23,26H,1,11-12,14-16H2,2-3H3/t18-,23+/m0/s1 FTZCPWKLEAUZFH-FDDCHVKYSA-N CHEMBL494584 578473 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccccc45)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H29N3O2/c1-4-11-27-16-23-25-21(20-7-5-6-8-22(20)26-25)12-18(27)15-28(23)14-17-9-10-19(29-2)13-24(17)30-3/h4-10,13,18,23,26H,1,11-12,14-16H2,2-3H3/t18-,23+/m1/s1 FTZCPWKLEAUZFH-JPYJTQIMSA-N CHEMBL494764 578475 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccc(OC)cc45)[C@H]2CN3CC=C)cc1 InChI=1S/C25H29N3O2/c1-4-11-27-16-24-25-22(21-13-20(30-3)9-10-23(21)26-25)12-18(27)15-28(24)14-17-5-7-19(29-2)8-6-17/h4-10,13,18,24,26H,1,11-12,14-16H2,2-3H3/t18-,24+/m1/s1 OJTXNVIVXLDWAY-KOSHJBKYSA-N CHEMBL523038 578474 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccc(OC)cc45)[C@H]2CN3CC=C)cc1 InChI=1S/C25H29N3O2/c1-4-11-27-16-24-25-22(21-13-20(30-3)9-10-23(21)26-25)12-18(27)15-28(24)14-17-5-7-19(29-2)8-6-17/h4-10,13,18,24,26H,1,11-12,14-16H2,2-3H3/t18-,24+/m0/s1 OJTXNVIVXLDWAY-MHECFPHRSA-N CHEMBL494782 578543 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccc(OC)cc45)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H31N3O3/c1-5-10-28-16-24-26-22(21-12-19(30-2)8-9-23(21)27-26)11-18(28)15-29(24)14-17-6-7-20(31-3)13-25(17)32-4/h5-9,12-13,18,24,27H,1,10-11,14-16H2,2-4H3/t18-,24+/m0/s1 ZLCBBAFQSVPHMJ-MHECFPHRSA-N CHEMBL494965 578544 COc1ccc(CN2C[C@@H]3Cc4c([nH]c5ccc(OC)cc45)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H31N3O3/c1-5-10-28-16-24-26-22(21-12-19(30-2)8-9-23(21)27-26)11-18(28)15-29(24)14-17-6-7-20(31-3)13-25(17)32-4/h5-9,12-13,18,24,27H,1,10-11,14-16H2,2-4H3/t18-,24+/m1/s1 ZLCBBAFQSVPHMJ-KOSHJBKYSA-N CHEMBL492566 578337 COc1ccc(CN2C[C@H]3CC\C(=C\c4ccccc4)\[C@@H]2CN3CC=C)cc1 InChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m0/s1 DMIJLPDYIZRQGT-SUVUEDDMSA-N CHEMBL523331 578338 COc1ccc(CN2C[C@H]3CC\C(=C\c4ccccc4)\[C@@H]2CN3CC=C)cc1 InChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m1/s1 DMIJLPDYIZRQGT-WLDWABQHSA-N CHEMBL522703 578402 COc1ccc(CN2C[C@H]3CC\C(=C\c4ccccc4)\[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H32N2O2/c1-4-14-27-19-25-21(15-20-8-6-5-7-9-20)10-12-23(27)18-28(25)17-22-11-13-24(29-2)16-26(22)30-3/h4-9,11,13,15-16,23,25H,1,10,12,14,17-19H2,2-3H3/b21-15-/t23-,25+/m1/s1 MVWQSYPTCKGEGK-FLALMRSMSA-N CHEMBL523495 578401 COc1ccc(CN2C[C@H]3CC\C(=C\c4ccccc4)\[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H32N2O2/c1-4-14-27-19-25-21(15-20-8-6-5-7-9-20)10-12-23(27)18-28(25)17-22-11-13-24(29-2)16-26(22)30-3/h4-9,11,13,15-16,23,25H,1,10,12,14,17-19H2,2-3H3/b21-15-/t23-,25+/m0/s1 MVWQSYPTCKGEGK-DDTHFDABSA-N CHEMBL492577 577979 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C24H30N2O2/c1-3-15-25-18-23-24(28-22-7-5-4-6-8-22)14-11-20(25)17-26(23)16-19-9-12-21(27-2)13-10-19/h3-10,12-13,20,23-24H,1,11,14-18H2,2H3/t20-,23+,24+/m0/s1 ZXCQUZXULHZGHK-TUACAJSNSA-N CHEMBL494345 578273 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C24H30N2O2/c1-3-15-25-18-23-24(28-22-7-5-4-6-8-22)14-11-20(25)17-26(23)16-19-9-12-21(27-2)13-10-19/h3-10,12-13,20,23-24H,1,11,14-18H2,2H3/t20-,23+,24-/m1/s1 ZXCQUZXULHZGHK-FGCOXFRFSA-N CHEMBL522496 578207 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C24H30N2O2/c1-3-15-25-18-23-24(28-22-7-5-4-6-8-22)14-11-20(25)17-26(23)16-19-9-12-21(27-2)13-10-19/h3-10,12-13,20,23-24H,1,11,14-18H2,2H3/t20-,23+,24+/m1/s1 ZXCQUZXULHZGHK-QDSKXPNFSA-N CHEMBL523371 578272 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C24H30N2O2/c1-3-15-25-18-23-24(28-22-7-5-4-6-8-22)14-11-20(25)17-26(23)16-19-9-12-21(27-2)13-10-19/h3-10,12-13,20,23-24H,1,11,14-18H2,2H3/t20-,23+,24-/m0/s1 ZXCQUZXULHZGHK-ZTCOLXNVSA-N CHEMBL492565 578336 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24-/m1/s1 OFZJESTZGFUIDV-FGCOXFRFSA-N CHEMBL494192 578270 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24+/m0/s1 OFZJESTZGFUIDV-TUACAJSNSA-N CHEMBL494344 578271 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24+/m1/s1 OFZJESTZGFUIDV-QDSKXPNFSA-N CHEMBL521812 578335 COc1ccc(CN2C[C@@H]3CC[C@@H](Oc4ccccc4)[C@H]2CN3CC=C)c(OC)c1 InChI=1S/C25H32N2O3/c1-4-14-26-18-23-24(30-21-8-6-5-7-9-21)13-11-20(26)17-27(23)16-19-10-12-22(28-2)15-25(19)29-3/h4-10,12,15,20,23-24H,1,11,13-14,16-18H2,2-3H3/t20-,23+,24-/m0/s1 OFZJESTZGFUIDV-ZTCOLXNVSA-N CHEMBL495167 578614 COc1ccc(CN2C[C@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25-/m0/s1 IMNBWSFURFCFMF-CAOCKLPOSA-N CHEMBL495168 578615 COc1ccc(CN2C[C@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25-/m1/s1 IMNBWSFURFCFMF-PZUNEJSGSA-N CHEMBL507980 578546 COc1ccc(CN2C[C@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25+/m1/s1 IMNBWSFURFCFMF-VJTSUQJLSA-N CHEMBL523045 578545 COc1ccc(CN2C[C@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)cc1 InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25+/m0/s1 IMNBWSFURFCFMF-ICDZXHCJSA-N CHEMBL492915 577504 COc1ccc(CN2C[C@@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H34N2O3/c1-4-14-27-18-24-25(31-19-20-8-6-5-7-9-20)13-11-22(27)17-28(24)16-21-10-12-23(29-2)15-26(21)30-3/h4-10,12,15,22,24-25H,1,11,13-14,16-19H2,2-3H3/t22-,24+,25-/m0/s1 PZPJWFZSIFACIE-CAOCKLPOSA-N CHEMBL495371 578612 COc1ccc(CN2C[C@@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H34N2O3/c1-4-14-27-18-24-25(31-19-20-8-6-5-7-9-20)13-11-22(27)17-28(24)16-21-10-12-23(29-2)15-26(21)30-3/h4-10,12,15,22,24-25H,1,11,13-14,16-19H2,2-3H3/t22-,24+,25+/m0/s1 PZPJWFZSIFACIE-ICDZXHCJSA-N CHEMBL521655 577505 COc1ccc(CN2C[C@@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H34N2O3/c1-4-14-27-18-24-25(31-19-20-8-6-5-7-9-20)13-11-22(27)17-28(24)16-21-10-12-23(29-2)15-26(21)30-3/h4-10,12,15,22,24-25H,1,11,13-14,16-19H2,2-3H3/t22-,24+,25-/m1/s1 PZPJWFZSIFACIE-PZUNEJSGSA-N CHEMBL521698 578613 COc1ccc(CN2C[C@@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)c(OC)c1 InChI=1S/C26H34N2O3/c1-4-14-27-18-24-25(31-19-20-8-6-5-7-9-20)13-11-22(27)17-28(24)16-21-10-12-23(29-2)15-26(21)30-3/h4-10,12,15,22,24-25H,1,11,13-14,16-19H2,2-3H3/t22-,24+,25+/m1/s1 PZPJWFZSIFACIE-VJTSUQJLSA-N CHEMBL492803 578136 COc1ccc(CN2C[C@H]3[C@H](CC(=O)[C@@H]2CN3Cc4ccccc4)c5ccccc5)cc1 InChI=1S/C28H30N2O2/c1-32-24-14-12-22(13-15-24)18-30-19-26-25(23-10-6-3-7-11-23)16-28(31)27(30)20-29(26)17-21-8-4-2-5-9-21/h2-15,25-27H,16-20H2,1H3/t25-,26+,27+/m0/s1 SOHVHJMUWSXPCJ-OYUWMTPXSA-N CHEMBL492804 578137 COc1ccc(CN2C[C@H]3[C@H](CC(=O)[C@@H]2CN3Cc4ccccc4)c5ccccc5)cc1 InChI=1S/C28H30N2O2/c1-32-24-14-12-22(13-15-24)18-30-19-26-25(23-10-6-3-7-11-23)16-28(31)27(30)20-29(26)17-21-8-4-2-5-9-21/h2-15,25-27H,16-20H2,1H3/t25-,26-,27-/m0/s1 SOHVHJMUWSXPCJ-QKDODKLFSA-N CHEMBL494964 578054 COc1ccc(CN2C[C@H]3[C@H](CC(=O)[C@@H]2CN3Cc4ccccc4)c5ccccc5)cc1 InChI=1S/C28H30N2O2/c1-32-24-14-12-22(13-15-24)18-30-19-26-25(23-10-6-3-7-11-23)16-28(31)27(30)20-29(26)17-21-8-4-2-5-9-21/h2-15,25-27H,16-20H2,1H3/t25-,26-,27-/m1/s1 SOHVHJMUWSXPCJ-ZONZVBGPSA-N CHEMBL495166 578135 COc1ccc(CN2C[C@H]3[C@H](CC(=O)[C@@H]2CN3Cc4ccccc4)c5ccccc5)cc1 InChI=1S/C28H30N2O2/c1-32-24-14-12-22(13-15-24)18-30-19-26-25(23-10-6-3-7-11-23)16-28(31)27(30)20-29(26)17-21-8-4-2-5-9-21/h2-15,25-27H,16-20H2,1H3/t25-,26+,27+/m1/s1 SOHVHJMUWSXPCJ-PVHODMMVSA-N CHEMBL1597722 1121606 COc1ccc(C\N=C\c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1 InChI=1S/C17H14BrClN2O2/c1-23-11-4-2-10(3-5-11)8-20-9-14-17(22)15-13(21-14)7-6-12(18)16(15)19/h2-7,9,21-22H,8H2,1H3 DVZRIYIFNNSTDL-UHFFFAOYSA-N CHEMBL1891759 1332330 COc1ccc(C\N=C\c2[nH]c3ccc(Br)c(Cl)c3c2O)cc1 InChI=1S/C17H14BrClN2O2/c1-23-11-4-2-10(3-5-11)8-20-9-14-17(22)15-13(21-14)7-6-12(18)16(15)19/h2-7,9,21-22H,8H2,1H3/b20-9+ DVZRIYIFNNSTDL-AWQFTUOYSA-N CHEMBL1555977 1079861 COc1ccc(\C=N\N2C(=O)Nc3c([nH]c4ccc(C)cc34)C2=O)cc1CN5CCOCC5 InChI=1S/C24H25N5O4/c1-15-3-5-19-18(11-15)21-22(26-19)23(30)29(24(31)27-21)25-13-16-4-6-20(32-2)17(12-16)14-28-7-9-33-10-8-28/h3-6,11-13,26H,7-10,14H2,1-2H3,(H,27,31) SDGOPSQAYWFNJR-UHFFFAOYSA-N CHEMBL1887938 1328509 COc1ccc(\C=N\N2C(=O)Nc3c([nH]c4ccc(C)cc34)C2=O)cc1CN5CCOCC5 InChI=1S/C24H25N5O4/c1-15-3-5-19-18(11-15)21-22(26-19)23(30)29(24(31)27-21)25-13-16-4-6-20(32-2)17(12-16)14-28-7-9-33-10-8-28/h3-6,11-13,26H,7-10,14H2,1-2H3,(H,27,31)/b25-13+ SDGOPSQAYWFNJR-DHRITJCHSA-N CHEMBL1625932 1148883 COc1ccc(\C=N\Nc2nc(cs2)C(=O)O)cc1 InChI=1S/C12H11N3O3S/c1-18-9-4-2-8(3-5-9)6-13-15-12-14-10(7-19-12)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17) YCNIXGVMYLIPTR-UHFFFAOYSA-N CHEMBL270716 541457 COc1ccc(\C=N\Nc2nc(cs2)C(=O)O)cc1 InChI=1S/C12H11N3O3S/c1-18-9-4-2-8(3-5-9)6-13-15-12-14-10(7-19-12)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/b13-6+ YCNIXGVMYLIPTR-AWNIVKPZSA-N CHEMBL1358278 882162 COc1ccc(\C=N\NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)cc1O InChI=1S/C19H19N3O5/c1-25-15-6-7-17(27-3)18-12(15)9-13(21-18)19(24)22-20-10-11-4-5-16(26-2)14(23)8-11/h4-10,21,23H,1-3H3,(H,22,24)/b20-10+ HHQDIIXGJMMKLS-KEBDBYFISA-N CHEMBL1580358 1104242 COc1ccc(\C=N\NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)cc1O InChI=1S/C19H19N3O5/c1-25-15-6-7-17(27-3)18-12(15)9-13(21-18)19(24)22-20-10-11-4-5-16(26-2)14(23)8-11/h4-10,21,23H,1-3H3,(H,22,24) HHQDIIXGJMMKLS-UHFFFAOYSA-N CHEMBL1463662 987546 COc1ccc(\C=N\NC(=O)c2ccc(Br)cc2)cc1Cn3cc(Cl)cn3 InChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26) IDENMZZQOVIJOU-UHFFFAOYSA-N CHEMBL579075 677226 COc1ccc(\C=N\NC(=O)c2ccc(Br)cc2)cc1Cn3cc(Cl)cn3 InChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+ IDENMZZQOVIJOU-LSFURLLWSA-N CHEMBL1471906 995790 COc1ccc(\C=N\NC(=O)c2ccccc2F)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C26H26F2N4O2/c1-34-25-11-6-19(17-29-30-26(33)23-4-2-3-5-24(23)28)16-20(25)18-31-12-14-32(15-13-31)22-9-7-21(27)8-10-22/h2-11,16-17H,12-15,18H2,1H3,(H,30,33) VEMWRCJAJCQIPW-UHFFFAOYSA-N CHEMBL1717301 1198032 COc1ccc(\C=N\NC(=O)c2ccccc2F)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C26H26F2N4O2/c1-34-25-11-6-19(17-29-30-26(33)23-4-2-3-5-24(23)28)16-20(25)18-31-12-14-32(15-13-31)22-9-7-21(27)8-10-22/h2-11,16-17H,12-15,18H2,1H3,(H,30,33)/b29-17+ VEMWRCJAJCQIPW-STBIYBPSSA-N CHEMBL1347496 871380 COc1ccc(\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])cc1OC InChI=1S/C16H15N3O5/c1-23-14-7-6-11(8-15(14)24-2)10-17-18-16(20)12-4-3-5-13(9-12)19(21)22/h3-10H,1-2H3,(H,18,20) OKTAHYIBQBPCBY-UHFFFAOYSA-N CHEMBL564661 659515 COc1ccc(\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])cc1OC InChI=1S/C16H15N3O5/c1-23-14-7-6-11(8-15(14)24-2)10-17-18-16(20)12-4-3-5-13(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+ OKTAHYIBQBPCBY-LICLKQGHSA-N CHEMBL1508057 1031941 COc1ccc(\C=N\NC(=O)c2cccnc2)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C25H26FN5O2/c1-33-24-9-4-19(16-28-29-25(32)20-3-2-10-27-17-20)15-21(24)18-30-11-13-31(14-12-30)23-7-5-22(26)6-8-23/h2-10,15-17H,11-14,18H2,1H3,(H,29,32) IVSQFQAPBGIOLG-UHFFFAOYSA-N CHEMBL1703678 1184409 COc1ccc(\C=N\NC(=O)c2cccnc2)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C25H26FN5O2/c1-33-24-9-4-19(16-28-29-25(32)20-3-2-10-27-17-20)15-21(24)18-30-11-13-31(14-12-30)23-7-5-22(26)6-8-23/h2-10,15-17H,11-14,18H2,1H3,(H,29,32)/b28-16+ IVSQFQAPBGIOLG-LQKURTRISA-N CHEMBL1510008 1033892 COc1ccc(\C=N\NC(=O)c2ccc(O)c(OC)c2)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C27H29FN4O4/c1-35-25-10-3-19(17-29-30-27(34)20-4-9-24(33)26(16-20)36-2)15-21(25)18-31-11-13-32(14-12-31)23-7-5-22(28)6-8-23/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,30,34) HBEFWJNIFKXCNE-UHFFFAOYSA-N CHEMBL1698513 1179244 COc1ccc(\C=N\NC(=O)c2ccc(O)c(OC)c2)cc1CN3CCN(CC3)c4ccc(F)cc4 InChI=1S/C27H29FN4O4/c1-35-25-10-3-19(17-29-30-27(34)20-4-9-24(33)26(16-20)36-2)15-21(25)18-31-11-13-32(14-12-31)23-7-5-22(28)6-8-23/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,30,34)/b29-17+ HBEFWJNIFKXCNE-STBIYBPSSA-N CHEMBL1403144 927028 COc1ccc(\C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC InChI=1S/C16H15N3O5/c1-23-12-4-3-11(13(16(21)22)14(12)24-2)9-18-19-15(20)10-5-7-17-8-6-10/h3-9H,1-2H3,(H,19,20)(H,21,22)/b18-9+ HSYFNANHKYNZNI-GIJQJNRQSA-N CHEMBL1433067 956951 COc1ccc(\C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC InChI=1S/C16H15N3O5/c1-23-12-4-3-11(13(16(21)22)14(12)24-2)9-18-19-15(20)10-5-7-17-8-6-10/h3-9H,1-2H3,(H,19,20)(H,21,22) HSYFNANHKYNZNI-UHFFFAOYSA-N CHEMBL1173141 751465 COc1ccc(\C=N\NC(=O)c2cnccn2)cc1O InChI=1S/C13H12N4O3/c1-20-12-3-2-9(6-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19)/b16-7+ HKFPOMXISLDIPM-FRKPEAEDSA-N CHEMBL1599680 1123564 COc1ccc(\C=N\NC(=O)c2cnccn2)cc1O InChI=1S/C13H12N4O3/c1-20-12-3-2-9(6-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19) HKFPOMXISLDIPM-UHFFFAOYSA-N CHEMBL463227 557331 COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[C@@H](CC(C)C)C(=O)O InChI=1S/C27H27ClN4O5/c1-15(2)12-20(27(34)35)30-26(33)19-14-22(25-23(36-3)6-5-7-24(25)37-4)32(31-19)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,20H,12H2,1-4H3,(H,30,33)(H,34,35)/t20-/m1/s1 ZQUSYVORYNBGLG-HXUWFJFHSA-N CHEMBL508044 557260 COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)N[C@@H](CC(C)C)C(=O)O InChI=1S/C27H27ClN4O5/c1-15(2)12-20(27(34)35)30-26(33)19-14-22(25-23(36-3)6-5-7-24(25)37-4)32(31-19)21-10-11-29-18-13-16(28)8-9-17(18)21/h5-11,13-15,20H,12H2,1-4H3,(H,30,33)(H,34,35)/t20-/m0/s1 ZQUSYVORYNBGLG-FQEVSTJZSA-N CHEMBL1343859 867743 COc1cc(cc(OC)c1OC)C(=O)O\N=C\2/CCCc3c2ccc(OC)c3[N+](=O)[O-] InChI=1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3 LFIRTRQMMKUPNZ-UHFFFAOYSA-N CHEMBL1897420 1337991 COc1cc(cc(OC)c1OC)C(=O)O\N=C\2/CCCc3c2ccc(OC)c3[N+](=O)[O-] InChI=1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3/b22-15+ LFIRTRQMMKUPNZ-PXLXIMEGSA-N CHEMBL1321637 845521 COc1cc(cc(OC)c1OC)\N=C\2/SSN=C2Cl InChI=1S/C11H11ClN2O3S2/c1-15-7-4-6(5-8(16-2)9(7)17-3)13-11-10(12)14-19-18-11/h4-5H,1-3H3 RFUGMMCRDMJZMS-UHFFFAOYSA-N CHEMBL75913 222408 COc1cc(cc(OC)c1OC)\N=C\2/SSN=C2Cl InChI=1S/C11H11ClN2O3S2/c1-15-7-4-6(5-8(16-2)9(7)17-3)13-11-10(12)14-19-18-11/h4-5H,1-3H3/b13-11- RFUGMMCRDMJZMS-QBFSEMIESA-N CHEMBL501146 613351 COc1cc([C@@H]2O[C@@H](Cn3cc(COC(=O)c4cccc(c4)C(=O)OCc5cn(C[C@H]6O[C@@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]6OC(=O)C)c7cc(OC)c8ccccc8c7OC)nn5)nn3)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)c(OC)c9ccccc19 InChI=1S/C62H64N6O22/c1-31(69)83-55-49(89-53(57(85-33(3)71)59(55)87-35(5)73)45-23-47(77-7)41-18-11-13-20-43(41)51(45)79-9)27-67-25-39(63-65-67)29-81-61(75)37-16-15-17-38(22-37)62(76)82-30-40-26-68(66-64-40)28-50-56(84-32(2)70)60(88-36(6)74)58(86-34(4)72)54(90-50)46-24-48(78-8)42-19-12-14-21-44(42)52(46)80-10/h11-26,49-50,53-60H,27-30H2,1-10H3/t49-,50-,53+,54+,55-,56-,57+,58+,59+,60+/m1/s1 HDFKZDVFTCSHGB-QJUWSSBSSA-N CHEMBL510379 613352 COc1cc([C@@H]2O[C@@H](Cn3cc(COC(=O)c4cccc(c4)C(=O)OCc5cn(C[C@H]6O[C@@H]([C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]6OC(=O)C)c7cc(OC)c8ccccc8c7OC)nn5)nn3)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)c(OC)c9ccccc19 InChI=1S/C62H64N6O22/c1-31(69)83-55-49(89-53(57(85-33(3)71)59(55)87-35(5)73)45-23-47(77-7)41-18-11-13-20-43(41)51(45)79-9)27-67-25-39(63-65-67)29-81-61(75)37-16-15-17-38(22-37)62(76)82-30-40-26-68(66-64-40)28-50-56(84-32(2)70)60(88-36(6)74)58(86-34(4)72)54(90-50)46-24-48(78-8)42-19-12-14-21-44(42)52(46)80-10/h11-26,49-50,53-60H,27-30H2,1-10H3/t49-,50-,53+,54+,55+,56+,57+,58+,59+,60+/m1/s1 HDFKZDVFTCSHGB-RODKSOJBSA-N CHEMBL552748 656760 CO[C@@]1(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@@H]1C)O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O InChI=1S/C40H66O13/c1-19(17-41)9-14-40(48-6)20(2)29-27(53-40)16-26-24-8-7-22-15-23(10-12-38(22,4)25(24)11-13-39(26,29)5)50-37-35(33(46)31(44)28(18-42)51-37)52-36-34(47)32(45)30(43)21(3)49-36/h7,19-21,23-37,41-47H,8-18H2,1-6H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+,40-/m1/s1 AJIYTUOGKKKZMQ-VJKRXIFJSA-N CHEMBL552749 656761 CO[C@@]1(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@@H]1C)O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O InChI=1S/C40H66O13/c1-19(17-41)9-14-40(48-6)20(2)29-27(53-40)16-26-24-8-7-22-15-23(10-12-38(22,4)25(24)11-13-39(26,29)5)50-37-35(33(46)31(44)28(18-42)51-37)52-36-34(47)32(45)30(43)21(3)49-36/h7,19-21,23-37,41-47H,8-18H2,1-6H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40-/m1/s1 AJIYTUOGKKKZMQ-QJWPDGQYSA-N CHEMBL540242 667409 CO[C@@]1(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@@H]1C)O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@H]6O[C@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O InChI=1S/C46H76O18/c1-20(17-47)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)59-43-40(63-41-37(55)35(53)32(50)22(3)58-41)39(34(52)30(19-49)61-43)62-42-38(56)36(54)33(51)29(18-48)60-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+,40-,41+,42+,43+,44+,45+,46-/m1/s1 YDURWQJGBGEELH-IHUWETLJSA-N CHEMBL550365 662111 CO[C@@]1(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@@H]1C)O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@H]6O[C@H]8O[C@H](C)[C@H](O)[C@H](O)[C@@H]8O InChI=1S/C46H76O18/c1-20(17-47)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)59-43-40(63-41-37(55)35(53)32(50)22(3)58-41)39(34(52)30(19-49)61-43)62-42-38(56)36(54)33(51)29(18-48)60-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1 YDURWQJGBGEELH-DIHIZIDRSA-N CHEMBL549348 660044 COc1c(C)cnc(CN2[C@@H](C)C(=O)Nc3c(Cl)nc(N)nc23)c1C InChI=1S/C16H19ClN6O2/c1-7-5-19-10(8(2)12(7)25-4)6-23-9(3)15(24)20-11-13(17)21-16(18)22-14(11)23/h5,9H,6H2,1-4H3,(H,20,24)(H2,18,21,22)/t9-/m1/s1 UOUTZRIJTVPXFA-SECBINFHSA-N CHEMBL563346 656536 COc1c(C)cnc(CN2[C@@H](C)C(=O)Nc3c(Cl)nc(N)nc23)c1C InChI=1S/C16H19ClN6O2/c1-7-5-19-10(8(2)12(7)25-4)6-23-9(3)15(24)20-11-13(17)21-16(18)22-14(11)23/h5,9H,6H2,1-4H3,(H,20,24)(H2,18,21,22)/t9-/m0/s1 UOUTZRIJTVPXFA-VIFPVBQESA-N CHEMBL1487982 1011866 COc1ccc(NC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCC(C)CC4)O)CC2)cc1OC InChI=1S/C26H35N3O5/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-19-8-9-20(33-2)21(14-19)34-3/h8-9,14,16-18,31H,4-7,10-13,15H2,1-3H3,(H,28,32) SQVSDGJWRWDWBU-UHFFFAOYSA-N CHEMBL1890738 1331309 COc1ccc(NC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCC(C)CC4)O)CC2)cc1OC InChI=1S/C26H35N3O5/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-19-8-9-20(33-2)21(14-19)34-3/h8-9,14,16-18,31H,4-7,10-13,15H2,1-3H3,(H,28,32)/b27-22+ SQVSDGJWRWDWBU-HPNDGRJYSA-N CHEMBL596968 704365 COc1ccc(NC(=O)OC[C@@H](Oc2cccc3sc(cc23)C(=N)N)c4ccccc4)cc1 InChI=1S/C25H23N3O4S/c1-30-18-12-10-17(11-13-18)28-25(29)31-15-21(16-6-3-2-4-7-16)32-20-8-5-9-22-19(20)14-23(33-22)24(26)27/h2-14,21H,15H2,1H3,(H3,26,27)(H,28,29)/t21-/m0/s1 IEKKKOCYKOJJBP-NRFANRHFSA-N CHEMBL604294 704433 COc1ccc(NC(=O)OC[C@@H](Oc2cccc3sc(cc23)C(=N)N)c4ccccc4)cc1 InChI=1S/C25H23N3O4S/c1-30-18-12-10-17(11-13-18)28-25(29)31-15-21(16-6-3-2-4-7-16)32-20-8-5-9-22-19(20)14-23(33-22)24(26)27/h2-14,21H,15H2,1H3,(H3,26,27)(H,28,29)/t21-/m1/s1 IEKKKOCYKOJJBP-OAQYLSRUSA-N CHEMBL1345597 869481 COc1ccc(NC(=O)O\N=C\c2ccccc2)cc1 InChI=1S/C15H14N2O3/c1-19-14-9-7-13(8-10-14)17-15(18)20-16-11-12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18) TZKNCCSAQUKSHR-UHFFFAOYSA-N CHEMBL599469 700546 COc1ccc(NC(=O)O\N=C\c2ccccc2)cc1 InChI=1S/C15H14N2O3/c1-19-14-9-7-13(8-10-14)17-15(18)20-16-11-12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)/b16-11+ TZKNCCSAQUKSHR-LFIBNONCSA-N CHEMBL1455908 979792 COc1cc(\C=N\n2cnnc2)ccc1OCC(=O)N3CCOCC3 InChI=1S/C16H19N5O4/c1-23-15-8-13(9-19-21-11-17-18-12-21)2-3-14(15)25-10-16(22)20-4-6-24-7-5-20/h2-3,8-9,11-12H,4-7,10H2,1H3 RQBQDQGFRYROBZ-UHFFFAOYSA-N CHEMBL1736785 1217516 COc1cc(\C=N\n2cnnc2)ccc1OCC(=O)N3CCOCC3 InChI=1S/C16H19N5O4/c1-23-15-8-13(9-19-21-11-17-18-12-21)2-3-14(15)25-10-16(22)20-4-6-24-7-5-20/h2-3,8-9,11-12H,4-7,10H2,1H3/b19-9+ RQBQDQGFRYROBZ-DJKKODMXSA-N CHEMBL1550774 1074658 COc1cc(\C=N\Nc2ccccc2)ccc1O InChI=1S/C14H14N2O2/c1-18-14-9-11(7-8-13(14)17)10-15-16-12-5-3-2-4-6-12/h2-10,16-17H,1H3 BYJHTDOYXMLKFQ-UHFFFAOYSA-N CHEMBL304953 209069 COc1cc(\C=N\Nc2ccccc2)ccc1O InChI=1S/C14H14N2O2/c1-18-14-9-11(7-8-13(14)17)10-15-16-12-5-3-2-4-6-12/h2-10,16-17H,1H3/b15-10+ BYJHTDOYXMLKFQ-XNTDXEJSSA-N CHEMBL1500579 1024463 COc1cc(\C=N\Nc2ccc(cn2)[N+](=O)[O-])cc(OC)c1O InChI=1S/C14H14N4O5/c1-22-11-5-9(6-12(23-2)14(11)19)7-16-17-13-4-3-10(8-15-13)18(20)21/h3-8,19H,1-2H3,(H,15,17) NDZLCFZIVTYPPG-UHFFFAOYSA-N CHEMBL1884163 1324734 COc1cc(\C=N\Nc2ccc(cn2)[N+](=O)[O-])cc(OC)c1O InChI=1S/C14H14N4O5/c1-22-11-5-9(6-12(23-2)14(11)19)7-16-17-13-4-3-10(8-15-13)18(20)21/h3-8,19H,1-2H3,(H,15,17)/b16-7+ NDZLCFZIVTYPPG-FRKPEAEDSA-N CHEMBL1879133 1319704 COc1cc(\C=N\Nc2ncnc3c2cnn3C(C)C)ccc1O InChI=1S/C16H18N6O2/c1-10(2)22-16-12(8-20-22)15(17-9-18-16)21-19-7-11-4-5-13(23)14(6-11)24-3/h4-10,23H,1-3H3,(H,17,18,21) ZHJIZOYQFUOCHV-UHFFFAOYSA-N CHEMBL63728 204233 COc1cc(\C=N\Nc2ncnc3c2cnn3C(C)C)ccc1O InChI=1S/C16H18N6O2/c1-10(2)22-16-12(8-20-22)15(17-9-18-16)21-19-7-11-4-5-13(23)14(6-11)24-3/h4-10,23H,1-3H3,(H,17,18,21)/b19-7+ ZHJIZOYQFUOCHV-FBCYGCLPSA-N CHEMBL1499377 1023261 COc1cc(\C=N\NC(=O)c2cc([nH]n2)C3CC3)ccc1O InChI=1S/C15H16N4O3/c1-22-14-6-9(2-5-13(14)20)8-16-19-15(21)12-7-11(17-18-12)10-3-4-10/h2,5-8,10,20H,3-4H2,1H3,(H,17,18)(H,19,21) FOSVMOOLLRITGF-UHFFFAOYSA-N CHEMBL444357 424162 COc1cc(\C=N\NC(=O)c2cc([nH]n2)C3CC3)ccc1O InChI=1S/C15H16N4O3/c1-22-14-6-9(2-5-13(14)20)8-16-19-15(21)12-7-11(17-18-12)10-3-4-10/h2,5-8,10,20H,3-4H2,1H3,(H,17,18)(H,19,21)/b16-8+ FOSVMOOLLRITGF-LZYBPNLTSA-N CHEMBL1173140 751464 COc1cc(\C=N\NC(=O)c2cnccn2)ccc1O InChI=1S/C13H12N4O3/c1-20-12-6-9(2-3-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19)/b16-7+ NUBCWGBHAYLKBS-FRKPEAEDSA-N CHEMBL1523443 1047327 COc1cc(\C=N\NC(=O)c2cnccn2)ccc1O InChI=1S/C13H12N4O3/c1-20-12-6-9(2-3-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19) NUBCWGBHAYLKBS-UHFFFAOYSA-N CHEMBL1173213 751467 COc1cc(\C=N\NC(=O)c2cnccn2)cc(OC)c1OC InChI=1S/C15H16N4O4/c1-21-12-6-10(7-13(22-2)14(12)23-3)8-18-19-15(20)11-9-16-4-5-17-11/h4-9H,1-3H3,(H,19,20)/b18-8+ FPBWXDUKTWKNMF-QGMBQPNBSA-N CHEMBL1585394 1109278 COc1cc(\C=N\NC(=O)c2cnccn2)cc(OC)c1OC InChI=1S/C15H16N4O4/c1-21-12-6-10(7-13(22-2)14(12)23-3)8-18-19-15(20)11-9-16-4-5-17-11/h4-9H,1-3H3,(H,19,20) FPBWXDUKTWKNMF-UHFFFAOYSA-N CHEMBL1351791 875675 COc1cc(\C=N\NC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC InChI=1S/C21H25N3O5/c1-27-17-11-16(12-18(28-2)21(17)29-3)14-23-24-20(26)10-9-19(25)22-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26) SMRZCBQGBSRNGT-UHFFFAOYSA-N CHEMBL1714386 1195117 COc1cc(\C=N\NC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC InChI=1S/C21H25N3O5/c1-27-17-11-16(12-18(28-2)21(17)29-3)14-23-24-20(26)10-9-19(25)22-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)/b23-14+ SMRZCBQGBSRNGT-OEAKJJBVSA-N CHEMBL1722849 1203580 COc1cc(\C=N\O)nc(c1)c2ccccn2 InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3 JCTRJRHLGOKMCF-UHFFFAOYSA-N CHEMBL1823037 1273124 COc1cc(\C=N\O)nc(c1)c2ccccn2 InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+ JCTRJRHLGOKMCF-RIYZIHGNSA-N CHEMBL1508087 1031971 COc1ccc(NS(=O)(=O)c2cc(ccc2N\N=C\c3c(C)[nH]c4ccccc34)[N+](=O)[O-])cc1 InChI=1S/C23H21N5O5S/c1-15-20(19-5-3-4-6-21(19)25-15)14-24-26-22-12-9-17(28(29)30)13-23(22)34(31,32)27-16-7-10-18(33-2)11-8-16/h3-14,25-27H,1-2H3 VEZYXSZHBCPZGV-UHFFFAOYSA-N CHEMBL1710009 1190740 COc1ccc(NS(=O)(=O)c2cc(ccc2N\N=C\c3c(C)[nH]c4ccccc34)[N+](=O)[O-])cc1 InChI=1S/C23H21N5O5S/c1-15-20(19-5-3-4-6-21(19)25-15)14-24-26-22-12-9-17(28(29)30)13-23(22)34(31,32)27-16-7-10-18(33-2)11-8-16/h3-14,25-27H,1-2H3/b24-14+ VEZYXSZHBCPZGV-ZVHZXABRSA-N CHEMBL1445706 969590 COc1ccc(OC2C(O)COC2\C=C\C#Cc3ccccc3)cc1 InChI=1S/C21H20O4/c1-23-17-11-13-18(14-12-17)25-21-19(22)15-24-20(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,6-8,10-14,19-22H,15H2,1H3/b10-6+ LNWBWFOEZWHHBR-UXBLZVDNSA-N CHEMBL1716132 1196863 COc1ccc(OC2C(O)COC2\C=C\C#Cc3ccccc3)cc1 InChI=1S/C21H20O4/c1-23-17-11-13-18(14-12-17)25-21-19(22)15-24-20(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,6-8,10-14,19-22H,15H2,1H3 LNWBWFOEZWHHBR-UHFFFAOYSA-N CHEMBL549560 660049 COc1ccc(OC)c(c1)c2nnc3ccc(nn23)c4ccc(OC)c(O[C@H]5CCOC5)c4 InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1 HQUIEUONYYTHEW-QGZVFWFLSA-N CHEMBL562050 654812 COc1ccc(OC)c(c1)c2nnc3ccc(nn23)c4ccc(OC)c(O[C@H]5CCOC5)c4 InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m0/s1 HQUIEUONYYTHEW-KRWDZBQOSA-N CHEMBL505561 613347 COc1ccc(OC)c(c1)[C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(c4)C(=O)OCc5cn(C[C@H]6O[C@@H]([C@H](OC(=O)c7ccccc7)[C@H](OC(=O)c8ccccc8)[C@@H]6OC(=O)c9ccccc9)c%10cc(OC)ccc%10OC)nn5)nn3)[C@H](OC(=O)c%11ccccc%11)[C@@H](OC(=O)c%12ccccc%12)[C@H]2OC(=O)c%13ccccc%13 InChI=1S/C84H72N6O22/c1-99-61-38-40-65(101-3)63(43-61)69-73(109-81(95)53-28-15-7-16-29-53)75(111-83(97)55-32-19-9-20-33-55)71(107-79(93)51-24-11-5-12-25-51)67(105-69)47-89-45-59(85-87-89)49-103-77(91)57-36-23-37-58(42-57)78(92)104-50-60-46-90(88-86-60)48-68-72(108-80(94)52-26-13-6-14-27-52)76(112-84(98)56-34-21-10-22-35-56)74(110-82(96)54-30-17-8-18-31-54)70(106-68)64-44-62(100-2)39-41-66(64)102-4/h5-46,67-76H,47-50H2,1-4H3/t67-,68-,69+,70+,71-,72-,73+,74+,75+,76+/m1/s1 FZOZCEQDTORGJJ-OXVJGABRSA-N CHEMBL508150 613348 COc1ccc(OC)c(c1)[C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(c4)C(=O)OCc5cn(C[C@H]6O[C@@H]([C@H](OC(=O)c7ccccc7)[C@H](OC(=O)c8ccccc8)[C@@H]6OC(=O)c9ccccc9)c%10cc(OC)ccc%10OC)nn5)nn3)[C@H](OC(=O)c%11ccccc%11)[C@@H](OC(=O)c%12ccccc%12)[C@H]2OC(=O)c%13ccccc%13 InChI=1S/C84H72N6O22/c1-99-61-38-40-65(101-3)63(43-61)69-73(109-81(95)53-28-15-7-16-29-53)75(111-83(97)55-32-19-9-20-33-55)71(107-79(93)51-24-11-5-12-25-51)67(105-69)47-89-45-59(85-87-89)49-103-77(91)57-36-23-37-58(42-57)78(92)104-50-60-46-90(88-86-60)48-68-72(108-80(94)52-26-13-6-14-27-52)76(112-84(98)56-34-21-10-22-35-56)74(110-82(96)54-30-17-8-18-31-54)70(106-68)64-44-62(100-2)39-41-66(64)102-4/h5-46,67-76H,47-50H2,1-4H3/t67-,68-,69+,70+,71+,72+,73+,74+,75+,76+/m1/s1 FZOZCEQDTORGJJ-SSLAOMQJSA-N CHEMBL1610327 1134211 COc1ccc(OC)c(c1)\N=C\2/SSN=C2Cl InChI=1S/C10H9ClN2O2S2/c1-14-6-3-4-8(15-2)7(5-6)12-10-9(11)13-17-16-10/h3-5H,1-2H3 DXMBBLQZGMHXSZ-UHFFFAOYSA-N CHEMBL1714415 1195146 COc1ccc(OC)c(c1)\N=C\2/SSN=C2Cl InChI=1S/C10H9ClN2O2S2/c1-14-6-3-4-8(15-2)7(5-6)12-10-9(11)13-17-16-10/h3-5H,1-2H3/b12-10- DXMBBLQZGMHXSZ-BENRWUELSA-N CHEMBL1508813 1032697 COc1ccc(O)c(\C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1 InChI=1S/C22H19BrN2O4/c1-28-20-9-10-21(26)17(12-20)13-24-25-22(27)16-5-7-19(8-6-16)29-14-15-3-2-4-18(23)11-15/h2-13,26H,14H2,1H3,(H,25,27) NMBZWZAYUOJWRS-UHFFFAOYSA-N CHEMBL1864040 1304611 COc1ccc(O)c(\C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1 InChI=1S/C22H19BrN2O4/c1-28-20-9-10-21(26)17(12-20)13-24-25-22(27)16-5-7-19(8-6-16)29-14-15-3-2-4-18(23)11-15/h2-13,26H,14H2,1H3,(H,25,27)/b24-13+ NMBZWZAYUOJWRS-ZMOGYAJESA-N CHEMBL1456145 980029 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6)c7ccccc7)cc1 InChI=1S/C43H43N3O4/c1-31(45-48-30-42-41(49-37-20-18-36(47-2)19-21-37)23-22-40(50-42)33-14-8-4-9-15-33)24-26-46-27-25-39-35(29-46)28-38(32-12-6-3-7-13-32)43(44-39)34-16-10-5-11-17-34/h3-23,28,40-42H,24-27,29-30H2,1-2H3/t40-,41-,42+/m0/s1 LBDOOMDUIFCAPU-WTQYMLSTSA-N CHEMBL507112 559101 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6)c7ccccc7)cc1 InChI=1S/C43H43N3O4/c1-31(45-48-30-42-41(49-37-20-18-36(47-2)19-21-37)23-22-40(50-42)33-14-8-4-9-15-33)24-26-46-27-25-39-35(29-46)28-38(32-12-6-3-7-13-32)43(44-39)34-16-10-5-11-17-34/h3-23,28,40-42H,24-27,29-30H2,1-2H3/b45-31+/t40-,41-,42+/m0/s1 LBDOOMDUIFCAPU-LOTZCKLESA-N CHEMBL1332636 856520 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34)c5ccccc5)cc1 InChI=1S/C34H41N3O4/c1-24-22-31-30(35-26(24)3)12-8-9-20-37(31)21-19-25(2)36-39-23-34-33(40-29-15-13-28(38-4)14-16-29)18-17-32(41-34)27-10-6-5-7-11-27/h5-7,10-11,13-18,22,32-34H,8-9,12,19-21,23H2,1-4H3/b36-25+/t32-,33-,34+/m0/s1 TVSSYJBDUOSZDL-PYLKZTEQSA-N CHEMBL1506995 1030879 COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34)c5ccccc5)cc1 InChI=1S/C34H41N3O4/c1-24-22-31-30(35-26(24)3)12-8-9-20-37(31)21-19-25(2)36-39-23-34-33(40-29-15-13-28(38-4)14-16-29)18-17-32(41-34)27-10-6-5-7-11-27/h5-7,10-11,13-18,22,32-34H,8-9,12,19-21,23H2,1-4H3/t32-,33-,34+/m0/s1 TVSSYJBDUOSZDL-DHWXLLNHSA-N CHEMBL1555036 1078920 COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13-,19-/m0/s1 INYYVPJSBIVGPH-JMERFSKESA-N CHEMBL248095 508548 COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INYYVPJSBIVGPH-QHRIQVFBSA-N CHEMBL485204 614769 COc1cc(Nc2nc(N[C@H]3CCCC[C@@H]3N)n4ccnc4c2C(=O)N)cc(OC)c1 InChI=1S/C21H27N7O3/c1-30-13-9-12(10-14(11-13)31-2)25-19-17(18(23)29)20-24-7-8-28(20)21(27-19)26-16-6-4-3-5-15(16)22/h7-11,15-16,25H,3-6,22H2,1-2H3,(H2,23,29)(H,26,27)/t15-,16+/m1/s1 DVAXQAPODFQWRX-CVEARBPZSA-N CHEMBL520842 614768 COc1cc(Nc2nc(N[C@H]3CCCC[C@@H]3N)n4ccnc4c2C(=O)N)cc(OC)c1 InChI=1S/C21H27N7O3/c1-30-13-9-12(10-14(11-13)31-2)25-19-17(18(23)29)20-24-7-8-28(20)21(27-19)26-16-6-4-3-5-15(16)22/h7-11,15-16,25H,3-6,22H2,1-2H3,(H2,23,29)(H,26,27)/t15-,16-/m0/s1 DVAXQAPODFQWRX-HOTGVXAUSA-N CHEMBL1318817 842701 COc1cc(\N=C\2/SSN=C2Cl)c(OC)cc1Cl InChI=1S/C10H8Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4H,1-2H3 VOQMETKMNGYFQC-UHFFFAOYSA-N CHEMBL1718013 1198744 COc1cc(\N=C\2/SSN=C2Cl)c(OC)cc1Cl InChI=1S/C10H8Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4H,1-2H3/b13-10- VOQMETKMNGYFQC-RAXLEYEMSA-N CHEMBL186909 411415 COc1cc(N)c(Cl)cc1C(=O)NC2C3CC4CC2CN(C4)C3 InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22)/t9?,10?,11?,16- LBXVOPLYLDLZEV-OQONKZOOSA-N CHEMBL295155 162518 COc1cc(N)c(Cl)cc1C(=O)NC2C3CC4CC2CN(C4)C3 InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22) LBXVOPLYLDLZEV-UHFFFAOYSA-N CHEMBL1381079 904963 COc1cc(NC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCC(C)CC4)O)CC2)cc(OC)c1 InChI=1S/C26H35N3O5/c1-16-8-10-29(11-9-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-19-12-20(33-2)14-21(13-19)34-3/h12-14,16-18,31H,4-11,15H2,1-3H3,(H,28,32) FQLFXIXQTSLRPN-UHFFFAOYSA-N CHEMBL1872520 1313091 COc1cc(NC(=O)C2CCC(C\N=C/3\C(=O)C(=C3N4CCC(C)CC4)O)CC2)cc(OC)c1 InChI=1S/C26H35N3O5/c1-16-8-10-29(11-9-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-19-12-20(33-2)14-21(13-19)34-3/h12-14,16-18,31H,4-11,15H2,1-3H3,(H,28,32)/b27-22+ FQLFXIXQTSLRPN-HPNDGRJYSA-N CHEMBL1361855 885739 COc1cc(N=Nc2cccc(c2)S(=O)(=O)N)c3ccccc3c1N InChI=1S/C17H16N4O3S/c1-24-16-10-15(13-7-2-3-8-14(13)17(16)18)21-20-11-5-4-6-12(9-11)25(19,22)23/h2-10H,18H2,1H3,(H2,19,22,23) SWMNSABUWYKPAU-UHFFFAOYSA-N CHEMBL1434821 958705 COc1cc(N=Nc2cccc(c2)S(=O)(=O)N)c3ccccc3c1N InChI=1S/C17H16N4O3S/c1-24-16-10-15(13-7-2-3-8-14(13)17(16)18)21-20-11-5-4-6-12(9-11)25(19,22)23/h2-10H,18H2,1H3,(H2,19,22,23)/b21-20- SWMNSABUWYKPAU-MRCUWXFGSA-N CHEMBL1336155 860039 COc1cc(O)c2c(O)c3C(=O)[C@@]4(O)C(=O)C(=C(O)C[C@]4(O)[C@@H](O)c3c5C[C@@]6(C(=CCCC6(C)C)C)c1c25)C(=O)N InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28+,29-,30-/m0/s1 SUWQGLGDFGHZNH-UUAGDVGUSA-N CHEMBL1604311 1128195 COc1cc(O)c2c(O)c3C(=O)[C@@]4(O)C(=O)C(=C(O)C[C@]4(O)[C@@H](O)c3c5C[C@@]6(C(=CCCC6(C)C)C)c1c25)C(=O)N InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28+,29?,30-/m0/s1 SUWQGLGDFGHZNH-FEVFIROASA-N CHEMBL1682510 1172568 COc1cc(OC)cc(c1)c2cn(C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)nn2 InChI=1S/C25H35N3O2/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-28-18-25(26-27-28)22-15-23(29-5)17-24(16-22)30-6/h9,11,13,15-18H,7-8,10,12,14H2,1-6H3/b20-11+,21-13? YHQFPHOBTLRYEX-XLMFLVLFSA-N CHEMBL1682512 1172570 COc1cc(OC)cc(c1)c2cn(C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)nn2 InChI=1S/C25H35N3O2/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-28-18-25(26-27-28)22-15-23(29-5)17-24(16-22)30-6/h9,11,13,15-18H,7-8,10,12,14H2,1-6H3/b20-11+,21-13+ YHQFPHOBTLRYEX-VZLKJUJQSA-N CHEMBL1898417 1338988 COc1cc(O)c(C(=O)\C=C\c2ccc3OCOc3c2)c(OC)c1 InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3 HAIRUBAWLBUWML-UHFFFAOYSA-N CHEMBL407578 529856 COc1cc(O)c(C(=O)\C=C\c2ccc3OCOc3c2)c(OC)c1 InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+ HAIRUBAWLBUWML-HWKANZROSA-N CHEMBL552102 663502 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c3O[C@@H]([C@H](O)Cc13)c4cc(O)cc(O)c4 InChI=1S/C25H22O7/c1-31-22-13-20(29)23(19(28)8-7-14-5-3-2-4-6-14)25-18(22)12-21(30)24(32-25)15-9-16(26)11-17(27)10-15/h2-11,13,21,24,26-27,29-30H,12H2,1H3/b8-7+/t21-,24+/m0/s1 BARBUPBDCQNXQJ-OGCRQELKSA-N CHEMBL561568 658236 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c3O[C@@H]([C@H](O)Cc13)c4cc(O)cc(O)c4 InChI=1S/C25H22O7/c1-31-22-13-20(29)23(19(28)8-7-14-5-3-2-4-6-14)25-18(22)12-21(30)24(32-25)15-9-16(26)11-17(27)10-15/h2-11,13,21,24,26-27,29-30H,12H2,1H3/b8-7+/t21-,24+/m1/s1 BARBUPBDCQNXQJ-BXDPLHIOSA-N CHEMBL1705800 1186531 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3 CUGDOWNTXKLQMD-UHFFFAOYSA-N CHEMBL317221 271847 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ CUGDOWNTXKLQMD-BQYQJAHWSA-N CHEMBL104255 271828 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ QKQLSQLKXBHUSO-CMDGGOBGSA-N CHEMBL1443930 967814 COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3 QKQLSQLKXBHUSO-UHFFFAOYSA-N CHEMBL524549 630227 COc1nc2c(CCN3CC[C@H](NCc4cc5CCOc5c(c4)C#N)[C@H](O)C3)ccnc2cc1F InChI=1S/C26H28FN5O3/c1-34-26-20(27)12-22-24(31-26)17(2-6-29-22)3-7-32-8-4-21(23(33)15-32)30-14-16-10-18-5-9-35-25(18)19(11-16)13-28/h2,6,10-12,21,23,30,33H,3-5,7-9,14-15H2,1H3/t21-,23+/m1/s1 JXJGYIRCWINEBP-GGAORHGYSA-N CHEMBL524550 630228 COc1nc2c(CCN3CC[C@H](NCc4cc5CCOc5c(c4)C#N)[C@H](O)C3)ccnc2cc1F InChI=1S/C26H28FN5O3/c1-34-26-20(27)12-22-24(31-26)17(2-6-29-22)3-7-32-8-4-21(23(33)15-32)30-14-16-10-18-5-9-35-25(18)19(11-16)13-28/h2,6,10-12,21,23,30,33H,3-5,7-9,14-15H2,1H3/t21-,23+/m0/s1 JXJGYIRCWINEBP-JTHBVZDNSA-N CHEMBL1256881 805874 COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCNS(=O)(=O)C)CC3.NS(=O)(=O)O InChI=1S/C19H26FN3O5S.H3NO3S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26;1-5(2,3)4/h3-4,11,13,21-22H,5-10,12H2,1-2H3;(H3,1,2,3,4) VQJFDBXITIOGJM-UHFFFAOYSA-N CHEMBL1566638 1090522 COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCNS(=O)(=O)C)CC3.NS(=O)(=O)O InChI=1S/C19H26FN3O5S.H3NO3S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26;1-5(2,3)4/h3-4,11,13,21-22H,5-10,12H2,1-2H3;(H3,1,2,3,4)/p+1 VQJFDBXITIOGJM-UHFFFAOYSA-O CHEMBL1539064 1062948 COc1[nH]c(\N=C\c2ccccc2)c(C#N)c1C#N InChI=1S/C14H10N4O/c1-19-14-12(8-16)11(7-15)13(18-14)17-9-10-5-3-2-4-6-10/h2-6,9,18H,1H3 LZFCMQGJYDDMEQ-UHFFFAOYSA-N CHEMBL1732424 1213155 COc1[nH]c(\N=C\c2ccccc2)c(C#N)c1C#N InChI=1S/C14H10N4O/c1-19-14-12(8-16)11(7-15)13(18-14)17-9-10-5-3-2-4-6-10/h2-6,9,18H,1H3/b17-9+ LZFCMQGJYDDMEQ-RQZCQDPDSA-N CHEMBL1173519 750116 COC[C@@]12CNC[C@@H](F)[C@]1(C2)c3ccc(Cl)c(Cl)c3 InChI=1S/C14H16Cl2FNO/c1-19-8-13-6-14(13,12(17)5-18-7-13)9-2-3-10(15)11(16)4-9/h2-4,12,18H,5-8H2,1H3/t12-,13+,14+/m0/s1 RNWPCCAJXHTPIS-BFHYXJOUSA-N CHEMBL1173520 750117 COC[C@@]12CNC[C@@H](F)[C@]1(C2)c3ccc(Cl)c(Cl)c3 InChI=1S/C14H16Cl2FNO/c1-19-8-13-6-14(13,12(17)5-18-7-13)9-2-3-10(15)11(16)4-9/h2-4,12,18H,5-8H2,1H3/t12-,13-,14-/m1/s1 RNWPCCAJXHTPIS-MGPQQGTHSA-N CHEMBL1173085 750218 COC[C@@]12CNC[C@@H](OC)[C@]1(C2)c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO2/c1-19-9-14-7-15(14,13(20-2)6-18-8-14)10-3-4-11(16)12(17)5-10/h3-5,13,18H,6-9H2,1-2H3/t13-,14+,15+/m0/s1 XPEGTFDNPKUQMC-RRFJBIMHSA-N CHEMBL1173086 750219 COC[C@@]12CNC[C@@H](OC)[C@]1(C2)c3ccc(Cl)c(Cl)c3 InChI=1S/C15H19Cl2NO2/c1-19-9-14-7-15(14,13(20-2)6-18-8-14)10-3-4-11(16)12(17)5-10/h3-5,13,18H,6-9H2,1-2H3/t13-,14-,15-/m1/s1 XPEGTFDNPKUQMC-RBSFLKMASA-N CHEMBL1479648 1003532 CO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccc(cc2)N(C)C)\O InChI=1S/C19H24N2O4/c1-11-15(18(22)24-5)17(16(12(2)20-11)19(23)25-6)13-7-9-14(10-8-13)21(3)4/h7-10,17,22H,1-6H3 JNJVTUXXUPAJIR-UHFFFAOYSA-N CHEMBL25019 132846 CO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccc(cc2)N(C)C)\O InChI=1S/C19H24N2O4/c1-11-15(18(22)24-5)17(16(12(2)20-11)19(23)25-6)13-7-9-14(10-8-13)21(3)4/h7-10,17,22H,1-6H3/b18-15- JNJVTUXXUPAJIR-SDXDJHTJSA-N CHEMBL1429156 953040 CO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccc(NC(=O)C)cc2)\O InChI=1S/C19H22N2O5/c1-10-15(18(23)25-4)17(16(11(2)20-10)19(24)26-5)13-6-8-14(9-7-13)21-12(3)22/h6-9,17,23H,1-5H3,(H,21,22) GWFBIOJMCSLYBK-UHFFFAOYSA-N CHEMBL307409 219314 CO\C(=C\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccc(NC(=O)C)cc2)\O InChI=1S/C19H22N2O5/c1-10-15(18(23)25-4)17(16(11(2)20-10)19(24)26-5)13-6-8-14(9-7-13)21-12(3)22/h6-9,17,23H,1-5H3,(H,21,22)/b18-15- GWFBIOJMCSLYBK-SDXDJHTJSA-N CHEMBL178154 401427 COCC1(O)[C@H](O)CC(=C\C=C/2\CCC[C@]3(C)C(CCC23)[C@@H](C)CCCC(C)(C)O)C[C@H]1O InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11-/t19-,22?,23?,24+,25+,27+,28-/m0/s1 ITDXDKBBUUFLQL-OHHDQJRTSA-N CHEMBL178565 401451 COCC1(O)[C@H](O)CC(=C\C=C/2\CCC[C@]3(C)C(CCC23)[C@@H](C)CCCC(C)(C)O)C[C@H]1O InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11-/t19-,22?,23?,24+,25+,27+,28+/m0/s1 ITDXDKBBUUFLQL-KYKNIDDUSA-N CHEMBL181222 401403 COCC1(O)[C@H](O)CC(=C\C=C/2\CCC[C@]3(C)C(CCC23)[C@H](C)CCCC(C)(C)O)C[C@H]1O InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11-/t19-,22?,23?,24-,25-,27-,28-/m1/s1 ITDXDKBBUUFLQL-RWEJURANSA-N CHEMBL181272 401504 COCC1(O)[C@H](O)CC(=C\C=C/2\CCC[C@]3(C)C(CCC23)[C@H](C)CCCC(C)(C)O)C[C@H]1O InChI=1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11-/t19-,22?,23?,24-,25-,27-,28+/m1/s1 ITDXDKBBUUFLQL-PPSCMWKPSA-N CHEMBL1365198 889082 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C5CC5 InChI=1S/C26H23N3O5/c1-26(34-25(32)22-14-27-20-7-3-4-8-21(20)28-22)23(30)13-16-12-18(6-5-11-33-2)29(17-9-10-17)15-19(16)24(26)31/h3-8,12-15,17H,9-11H2,1-2H3/b6-5+ GRKDHANNSMACDX-AATRIKPKSA-N CHEMBL1881289 1321860 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C5CC5 InChI=1S/C26H23N3O5/c1-26(34-25(32)22-14-27-20-7-3-4-8-21(20)28-22)23(30)13-16-12-18(6-5-11-33-2)29(17-9-10-17)15-19(16)24(26)31/h3-8,12-15,17H,9-11H2,1-2H3 GRKDHANNSMACDX-UHFFFAOYSA-N CHEMBL1363274 887158 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc5c[nH]c6ccccc56 InChI=1S/C33H28N4O5/c1-33(42-32(40)29-19-35-27-11-5-6-12-28(27)36-29)30(38)17-22-16-23(8-7-15-41-2)37(20-25(22)31(33)39)14-13-21-18-34-26-10-4-3-9-24(21)26/h3-12,16-20,34H,13-15H2,1-2H3/b8-7+ ZWQXFULGUWZXPI-BQYQJAHWSA-N CHEMBL1720060 1200791 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc5c[nH]c6ccccc56 InChI=1S/C33H28N4O5/c1-33(42-32(40)29-19-35-27-11-5-6-12-28(27)36-29)30(38)17-22-16-23(8-7-15-41-2)37(20-25(22)31(33)39)14-13-21-18-34-26-10-4-3-9-24(21)26/h3-12,16-20,34H,13-15H2,1-2H3 ZWQXFULGUWZXPI-UHFFFAOYSA-N CHEMBL1358537 882421 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C InChI=1S/C27H27N3O5/c1-17(2)15-30-16-20-18(12-19(30)8-7-11-34-4)13-24(31)27(3,25(20)32)35-26(33)23-14-28-21-9-5-6-10-22(21)29-23/h5-10,12-14,16-17H,11,15H2,1-4H3/b8-7+ RIPPDBOEFLPTMU-BQYQJAHWSA-N CHEMBL1723537 1204268 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC(C)C InChI=1S/C27H27N3O5/c1-17(2)15-30-16-20-18(12-19(30)8-7-11-34-4)13-24(31)27(3,25(20)32)35-26(33)23-14-28-21-9-5-6-10-22(21)29-23/h5-10,12-14,16-17H,11,15H2,1-4H3 RIPPDBOEFLPTMU-UHFFFAOYSA-N CHEMBL1411955 935839 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO InChI=1S/C27H27N3O6/c1-27(36-26(34)23-16-28-21-9-3-4-10-22(21)29-23)24(32)15-18-14-19(8-7-13-35-2)30(11-5-6-12-31)17-20(18)25(27)33/h3-4,7-10,14-17,31H,5-6,11-13H2,1-2H3/b8-7+ MRHPVCRIYDAZGJ-BQYQJAHWSA-N CHEMBL1880323 1320894 COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO InChI=1S/C27H27N3O6/c1-27(36-26(34)23-16-28-21-9-3-4-10-22(21)29-23)24(32)15-18-14-19(8-7-13-35-2)30(11-5-6-12-31)17-20(18)25(27)33/h3-4,7-10,14-17,31H,5-6,11-13H2,1-2H3 MRHPVCRIYDAZGJ-UHFFFAOYSA-N CHEMBL1795909 1258953 COCCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1 InChI=1S/C26H33Cl2N3O3/c1-30-10-8-18(14-24(30)32)21-7-9-29-15-22(21)26(33)31(20-5-6-20)16-19-12-17(4-3-11-34-2)13-23(27)25(19)28/h8,10,12-14,20-22,29H,3-7,9,11,15-16H2,1-2H3/t21-,22+/m1/s1 AMGBGCLXZDYDOH-YADHBBJMSA-N CHEMBL1824503 1274605 COCCCc1cc(Cl)c(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)c1 InChI=1S/C26H33Cl2N3O3/c1-30-10-8-18(14-24(30)32)21-7-9-29-15-22(21)26(33)31(20-5-6-20)16-19-12-17(4-3-11-34-2)13-23(27)25(19)28/h8,10,12-14,20-22,29H,3-7,9,11,15-16H2,1-2H3/t21-,22+/m1/s1 AMGBGCLXZDYDOH-YADHBBJMSA-N CHEMBL1796063 1259109 COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(Br)c1C InChI=1S/C27H36BrN3O3/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3/t23-,24+/m1/s1 HELJPBHTIIYJPZ-RPWUZVMVSA-N CHEMBL1824502 1274604 COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(Br)c1C InChI=1S/C27H36BrN3O3/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3/t23-,24+/m1/s1 HELJPBHTIIYJPZ-RPWUZVMVSA-N CHEMBL1517965 1041849 COC(C(C)\C=C\CCO)c1ccccc1Br InChI=1S/C14H19BrO2/c1-11(7-5-6-10-16)14(17-2)12-8-3-4-9-13(12)15/h3-5,7-9,11,14,16H,6,10H2,1-2H3/b7-5+ YXRMVXHKSKJZSV-FNORWQNLSA-N CHEMBL1891521 1332092 COC(C(C)\C=C\CCO)c1ccccc1Br InChI=1S/C14H19BrO2/c1-11(7-5-6-10-16)14(17-2)12-8-3-4-9-13(12)15/h3-5,7-9,11,14,16H,6,10H2,1-2H3 YXRMVXHKSKJZSV-UHFFFAOYSA-N CHEMBL1554798 1078682 COC(C(C)\C=C\CC(=O)OC)c1ccccc1Br InChI=1S/C15H19BrO3/c1-11(7-6-10-14(17)18-2)15(19-3)12-8-4-5-9-13(12)16/h4-9,11,15H,10H2,1-3H3/b7-6+ WPCOPGOEBYZGMO-VOTSOKGWSA-N CHEMBL1705927 1186658 COC(C(C)\C=C\CC(=O)OC)c1ccccc1Br InChI=1S/C15H19BrO3/c1-11(7-6-10-14(17)18-2)15(19-3)12-8-4-5-9-13(12)16/h4-9,11,15H,10H2,1-3H3 WPCOPGOEBYZGMO-UHFFFAOYSA-N CHEMBL1621884 1144835 COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 CJOFXWAVKWHTFT-UHFFFAOYSA-N CHEMBL814 154722 COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+ CJOFXWAVKWHTFT-XSFVSMFZSA-N CHEMBL1409 445595 COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(=O)O InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1- LFMYNZPAVPMEGP-PIDGMYBPSA-N CHEMBL1445476 969360 COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(=O)O InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- LFMYNZPAVPMEGP-BTJKTKAUSA-N CHEMBL600650 696884 COCC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-18-5-4-10-11-7-17-8-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14+/m1/s1 BXLPJBBGUWSXLS-GYSYKLTISA-N CHEMBL611670 696820 COCC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-18-5-4-10-11-7-17-8-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14-/m0/s1 BXLPJBBGUWSXLS-MJVIPROJSA-N CHEMBL1355041 878925 COCCCN1\C(=N\c2ccccc2)\SC=C1c3ccc(cc3)S(=O)(=O)N4CCOCC4 InChI=1S/C23H27N3O4S2/c1-29-15-5-12-26-22(18-31-23(26)24-20-6-3-2-4-7-20)19-8-10-21(11-9-19)32(27,28)25-13-16-30-17-14-25/h2-4,6-11,18H,5,12-17H2,1H3/b24-23- UYKWWWBGNUBPCF-VHXPQNKSSA-N CHEMBL1530477 1054361 COCCCN1\C(=N\c2ccccc2)\SC=C1c3ccc(cc3)S(=O)(=O)N4CCOCC4 InChI=1S/C23H27N3O4S2/c1-29-15-5-12-26-22(18-31-23(26)24-20-6-3-2-4-7-20)19-8-10-21(11-9-19)32(27,28)25-13-16-30-17-14-25/h2-4,6-11,18H,5,12-17H2,1H3 UYKWWWBGNUBPCF-UHFFFAOYSA-N CHEMBL1459998 983882 COCC(C)N1\C(=N\c2ccc(OC(F)F)cc2)\SC=C1c3ccc4OCC(=O)Nc4c3 InChI=1S/C22H21F2N3O4S/c1-13(10-29-2)27-18(14-3-8-19-17(9-14)26-20(28)11-30-19)12-32-22(27)25-15-4-6-16(7-5-15)31-21(23)24/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,28) ATGVBFOSNBQTJV-UHFFFAOYSA-N CHEMBL1716038 1196769 COCC(C)N1\C(=N\c2ccc(OC(F)F)cc2)\SC=C1c3ccc4OCC(=O)Nc4c3 InChI=1S/C22H21F2N3O4S/c1-13(10-29-2)27-18(14-3-8-19-17(9-14)26-20(28)11-30-19)12-32-22(27)25-15-4-6-16(7-5-15)31-21(23)24/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,28)/b25-22- ATGVBFOSNBQTJV-LVWGJNHUSA-N CHEMBL1352980 876864 COCCCNC(=O)c1c(N)n(\N=C\c2ccccn2)c3nc4ccccc4nc13 InChI=1S/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29) JSJXZDYLRJZPLA-UHFFFAOYSA-N CHEMBL1725507 1206238 COCCCNC(=O)c1c(N)n(\N=C\c2ccccn2)c3nc4ccccc4nc13 InChI=1S/C21H21N7O2/c1-30-12-6-11-24-21(29)17-18-20(27-16-9-3-2-8-15(16)26-18)28(19(17)22)25-13-14-7-4-5-10-23-14/h2-5,7-10,13H,6,11-12,22H2,1H3,(H,24,29)/b25-13+ JSJXZDYLRJZPLA-DHRITJCHSA-N CHEMBL1384393 908277 COCCCNC(=O)c1c(N)n(\N=C\c2cccnc2)c3nc4ccccc4nc13 InChI=1S/C21H21N7O2/c1-30-11-5-10-24-21(29)17-18-20(27-16-8-3-2-7-15(16)26-18)28(19(17)22)25-13-14-6-4-9-23-12-14/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,24,29) DWGMIRCNXBJFEY-UHFFFAOYSA-N CHEMBL1716992 1197723 COCCCNC(=O)c1c(N)n(\N=C\c2cccnc2)c3nc4ccccc4nc13 InChI=1S/C21H21N7O2/c1-30-11-5-10-24-21(29)17-18-20(27-16-8-3-2-7-15(16)26-18)28(19(17)22)25-13-14-6-4-9-23-12-14/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,24,29)/b25-13+ DWGMIRCNXBJFEY-DHRITJCHSA-N CHEMBL449340 573075 COC[C@@H]1CCCN1C(=O)C2=C(C)Nc3ccnn3C2c4ccc(Cl)c(Cl)c4 InChI=1S/C20H22Cl2N4O2/c1-12-18(20(27)25-9-3-4-14(25)11-28-2)19(26-17(24-12)7-8-23-26)13-5-6-15(21)16(22)10-13/h5-8,10,14,19,24H,3-4,9,11H2,1-2H3/t14-,19?/m1/s1 YUQIGBKAJHYJLB-MJTSIZKDSA-N CHEMBL520586 573076 COC[C@@H]1CCCN1C(=O)C2=C(C)Nc3ccnn3C2c4ccc(Cl)c(Cl)c4 InChI=1S/C20H22Cl2N4O2/c1-12-18(20(27)25-9-3-4-14(25)11-28-2)19(26-17(24-12)7-8-23-26)13-5-6-15(21)16(22)10-13/h5-8,10,14,19,24H,3-4,9,11H2,1-2H3/t14-,19?/m0/s1 YUQIGBKAJHYJLB-KTQQKIMGSA-N CHEMBL598215 696818 COC[C@@H]1[C@H]2CNC[C@]12c3ccc4ccccc4c3 InChI=1S/C17H19NO/c1-19-10-16-15-9-18-11-17(15,16)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18H,9-11H2,1H3/t15-,16-,17+/m1/s1 VNJFIBFHISUZRV-ZACQAIPSSA-N CHEMBL611379 696817 COC[C@@H]1[C@H]2CNC[C@]12c3ccc4ccccc4c3 InChI=1S/C17H19NO/c1-19-10-16-15-9-18-11-17(15,16)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-16,18H,9-11H2,1H3/t15-,16-,17+/m0/s1 VNJFIBFHISUZRV-YESZJQIVSA-N CHEMBL599638 696473 COC[C@@H]1[C@@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C13H15Cl2NO/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m1/s1 RMFDASBXQBLDIL-BREBYQMCSA-N CHEMBL603540 696472 COC[C@@H]1[C@@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C13H15Cl2NO/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10+,13+/m0/s1 RMFDASBXQBLDIL-OPQQBVKSSA-N CHEMBL1172381 750837 COC[C@@H]1[C@@H]2CNCC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-18-8-11-10-7-17-5-4-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14+/m0/s1 CJOKQBSVKKHHCD-COPLHBTASA-N CHEMBL1173342 750898 COC[C@@H]1[C@@H]2CNCC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H17Cl2NO/c1-18-8-11-10-7-17-5-4-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11+,14+/m0/s1 CJOKQBSVKKHHCD-MISXGVKJSA-N CHEMBL559437 659603 COC[C@H](C1CC1)N2C=C(Cl)N=C(Nc3cc(C)c(OC)cc3C)C2=O InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m0/s1 DLFAZPBXJQLULP-HNNXBMFYSA-N CHEMBL560036 654382 COC[C@H](C1CC1)N2C=C(Cl)N=C(Nc3cc(C)c(OC)cc3C)C2=O InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m1/s1 DLFAZPBXJQLULP-OAHLLOKOSA-N CHEMBL1381664 905548 COCCN1\C(=N\C(=O)c2nc3ccccc3s2)\Sc4cc(ccc14)S(=O)(=O)C InChI=1S/C19H17N3O4S3/c1-26-10-9-22-14-8-7-12(29(2,24)25)11-16(14)28-19(22)21-17(23)18-20-13-5-3-4-6-15(13)27-18/h3-8,11H,9-10H2,1-2H3 AOJSCWKSOJMOIS-UHFFFAOYSA-N CHEMBL590457 689810 COCCN1\C(=N\C(=O)c2nc3ccccc3s2)\Sc4cc(ccc14)S(=O)(=O)C InChI=1S/C19H17N3O4S3/c1-26-10-9-22-14-8-7-12(29(2,24)25)11-16(14)28-19(22)21-17(23)18-20-13-5-3-4-6-15(13)27-18/h3-8,11H,9-10H2,1-2H3/b21-19- AOJSCWKSOJMOIS-VZCXRCSSSA-N CHEMBL1557126 1081010 COCCN1C(=O)C(CC(=O)Nc2ccc(cc2)C(=O)C)S/C/1=N/c3ccccc3 InChI=1S/C22H23N3O4S/c1-15(26)16-8-10-18(11-9-16)23-20(27)14-19-21(28)25(12-13-29-2)22(30-19)24-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,23,27) XBKJPCKNPNZOTI-UHFFFAOYSA-N CHEMBL1863823 1304394 COCCN1C(=O)C(CC(=O)Nc2ccc(cc2)C(=O)C)S/C/1=N/c3ccccc3 InChI=1S/C22H23N3O4S/c1-15(26)16-8-10-18(11-9-16)23-20(27)14-19-21(28)25(12-13-29-2)22(30-19)24-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,23,27)/b24-22+ XBKJPCKNPNZOTI-ZNTNEXAZSA-N CHEMBL607281 709632 CO[C@@H]1CC2[C@@H]([C@H](C[C@H]1N2C)OC(=O)c3ccccc3)C(=O)OC InChI=1S/C18H23NO5/c1-19-12-9-15(24-17(20)11-7-5-4-6-8-11)16(18(21)23-3)13(19)10-14(12)22-2/h4-8,12-16H,9-10H2,1-3H3/t12-,13?,14-,15-,16+/m0/s1 VNEKUWYFDGAWFS-QQOZWVEPSA-N CHEMBL607337 709636 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InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23+,24-,25-,28+,31-,32?/m0/s1 OPQNCARIZFLNLF-BAVHKTNWSA-N CHEMBL1198809 772759 CO[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17/h11-15,18H,2-8,10H2,1H3/t11-,12+,13+,14-,15-/m0/s1 DGFODDFZJTVDBE-QRTUWBSPSA-N CHEMBL1198816 772766 CO[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17/h11-15,18H,2-8,10H2,1H3/t11-,12+,13-,14-,15+/m0/s1 DGFODDFZJTVDBE-AIEDFZFUSA-N CHEMBL1198808 772758 CO[C@@H]1C[C@H]2C[C@H](C[C@H]2C1)NCC(=O)N3CCC[C@H]3C#N InChI=1S/C16H25N3O2/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17/h11-15,18H,2-8,10H2,1H3/t11-,12+,13-,14-,15-/m0/s1 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VHNFNHMRSQZOLD-FIZKIRAISA-N CHEMBL1172810 750063 CO[C@@H]1C[C@@H]2N3C[C@H](O)[C@]2(C=C1)c4cc5OCOc5cc4C3 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16-,17+/m1/s1 YGPRSGKVLATIHT-BEMMVCDISA-N CHEMBL1221865 788295 CO[C@@H]1C[C@@H]2N3C[C@H](O)[C@]2(C=C1)c4cc5OCOc5cc4C3 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17+/m0/s1 YGPRSGKVLATIHT-GNCDUGFZSA-N CHEMBL1331703 855587 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40?,44+/m0/s1 QJJXYPPXXYFBGM-HHRHWXIDSA-N CHEMBL1518873 1042757 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 QJJXYPPXXYFBGM-KVDYWLTISA-N CHEMBL269732 100924 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CO[C@@H]1O[C@H](OC)[C@](O)([C@@H]1O)[C@H]2C[C@]3(C)[C@@H](CC[C@]4(C)[C@H](C[C@@H](OC(=O)C)C(=O)[C@H]34)C(=O)OC)C(=O)O2 InChI=1S/C25H36O12/c1-11(26)35-14-9-13(19(29)32-4)23(2)8-7-12-20(30)36-15(10-24(12,3)17(23)16(14)27)25(31)18(28)21(33-5)37-22(25)34-6/h12-15,17-18,21-22,28,31H,7-10H2,1-6H3/t12-,13-,14-,15-,17-,18+,21+,22-,23-,24-,25+/m0/s1 QEBAQEQKIKWXTO-XBKODSCSSA-N CHEMBL560302 656324 CO[C@@H]1O[C@H](OC)[C@](O)([C@@H]1O)[C@H]2C[C@]3(C)[C@@H](CC[C@]4(C)[C@H](C[C@@H](OC(=O)C)C(=O)[C@H]34)C(=O)OC)C(=O)O2 InChI=1S/C25H36O12/c1-11(26)35-14-9-13(19(29)32-4)23(2)8-7-12-20(30)36-15(10-24(12,3)17(23)16(14)27)25(31)18(28)21(33-5)37-22(25)34-6/h12-15,17-18,21-22,28,31H,7-10H2,1-6H3/t12-,13-,14-,15-,17-,18+,21-,22+,23-,24-,25+/m0/s1 QEBAQEQKIKWXTO-QYGCUGILSA-N CHEMBL300226 177792 COC(=O)C1C2CC[C@H](C[C@@H]1c3ccc(I)cc3)N2C InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15?/m1/s1 SIIICDNNMDMWCI-LMRVLLHPSA-N CHEMBL301268 188402 COC(=O)C1C2CC[C@H](C[C@@H]1c3ccc(I)cc3)N2C InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15?/m0/s1 SIIICDNNMDMWCI-HESLUPGFSA-N CHEMBL1513364 1037248 COCOc1cccc2c(OCOC)c3C4=C(CCCC4)\C(=N/N[S+](=O)(C)[O-])\c3c(OCOC)c12 InChI=1S/C24H30N2O8S/c1-29-12-32-18-11-7-10-17-19(18)24(34-14-31-3)21-20(23(17)33-13-30-2)15-8-5-6-9-16(15)22(21)25-26-35(4,27)28/h7,10-11H,5-6,8-9,12-14H2,1-4H3,(H-,26,27,28)/b25-22+ FRHRQZIMKQQHKS-YYDJUVGSSA-N CHEMBL1705463 1186194 COCOc1cccc2c(OCOC)c3C4=C(CCCC4)\C(=N/N[S+](=O)(C)[O-])\c3c(OCOC)c12 InChI=1S/C24H30N2O8S/c1-29-12-32-18-11-7-10-17-19(18)24(34-14-31-3)21-20(23(17)33-13-30-2)15-8-5-6-9-16(15)22(21)25-26-35(4,27)28/h7,10-11H,5-6,8-9,12-14H2,1-4H3,(H-,26,27,28) FRHRQZIMKQQHKS-UHFFFAOYSA-N CHEMBL319838 271889 COC(=O)C1CCC(CC1)Nc2cnc3cc(OC)c(OC)cc3n2 InChI=1S/C18H23N3O4/c1-23-15-8-13-14(9-16(15)24-2)21-17(10-19-13)20-12-6-4-11(5-7-12)18(22)25-3/h8-12H,4-7H2,1-3H3,(H,20,21)/t11-,12? 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VTHKBKBAVJAPGJ-KYOSRNDESA-N CHEMBL475804 576346 COC(=O)[C@@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccccc2C InChI=1S/C15H18N2O2/c1-10-6-4-5-7-12(10)13-11(9-16)8-15(2,17-13)14(18)19-3/h4-7,11,13,17H,8H2,1-3H3/t11-,13+,15-/m0/s1 VTHKBKBAVJAPGJ-LNSITVRQSA-N CHEMBL475622 576271 COC(=O)[C@@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccccc2Cl InChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-9(8-16)12(17-14)10-5-3-4-6-11(10)15/h3-6,9,12,17H,7H2,1-2H3/t9-,12-,14+/m1/s1 UHVUQJOYVLIDLW-IUPBHXKESA-N CHEMBL515138 576277 COC(=O)[C@@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccccc2Cl InChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-9(8-16)12(17-14)10-5-3-4-6-11(10)15/h3-6,9,12,17H,7H2,1-2H3/t9-,12+,14-/m0/s1 UHVUQJOYVLIDLW-BHYNMZESSA-N CHEMBL514353 576345 COC(=O)[C@@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccc(Cl)cc2 InChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-10(8-16)12(17-14)9-3-5-11(15)6-4-9/h3-6,10,12,17H,7H2,1-2H3/t10-,12-,14-/m0/s1 DEVUHRQNUQKCEA-JKOKRWQUSA-N CHEMBL515765 576272 COC(=O)[C@@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccc(Cl)cc2 InChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-10(8-16)12(17-14)9-3-5-11(15)6-4-9/h3-6,10,12,17H,7H2,1-2H3/t10-,12+,14+/m1/s1 DEVUHRQNUQKCEA-OSMZGAPFSA-N CHEMBL1555158 1079042 COCOc1ccc(OC)cc1C(=O)\C=C\c2ccc(OC)c(Br)c2 InChI=1S/C19H19BrO5/c1-22-12-25-18-9-6-14(23-2)11-15(18)17(21)7-4-13-5-8-19(24-3)16(20)10-13/h4-11H,12H2,1-3H3/b7-4+ KDTDAJDICNDUFT-QPJJXVBHSA-N CHEMBL1712049 1192780 COCOc1ccc(OC)cc1C(=O)\C=C\c2ccc(OC)c(Br)c2 InChI=1S/C19H19BrO5/c1-22-12-25-18-9-6-14(23-2)11-15(18)17(21)7-4-13-5-8-19(24-3)16(20)10-13/h4-11H,12H2,1-3H3 KDTDAJDICNDUFT-UHFFFAOYSA-N CHEMBL1398392 922276 COCOC1C(C)C(=O)N2C1C(Oc3ccc(OC)cc23)\C=C\C InChI=1S/C18H23NO5/c1-5-6-15-16-17(23-10-21-3)11(2)18(20)19(16)13-9-12(22-4)7-8-14(13)24-15/h5-9,11,15-17H,10H2,1-4H3/b6-5+ BSKPAPARTCMSGM-AATRIKPKSA-N CHEMBL1732417 1213148 COCOC1C(C)C(=O)N2C1C(Oc3ccc(OC)cc23)\C=C\C InChI=1S/C18H23NO5/c1-5-6-15-16-17(23-10-21-3)11(2)18(20)19(16)13-9-12(22-4)7-8-14(13)24-15/h5-9,11,15-17H,10H2,1-4H3 BSKPAPARTCMSGM-UHFFFAOYSA-N CHEMBL1451057 974941 COCOc1cc(OC)ccc1C(=O)\C=C\c2ccc3OCOc3c2 InChI=1S/C19H18O6/c1-21-11-23-18-10-14(22-2)5-6-15(18)16(20)7-3-13-4-8-17-19(9-13)25-12-24-17/h3-10H,11-12H2,1-2H3/b7-3+ RXJXFVXIDAILKB-XVNBXDOJSA-N CHEMBL1704531 1185262 COCOc1cc(OC)ccc1C(=O)\C=C\c2ccc3OCOc3c2 InChI=1S/C19H18O6/c1-21-11-23-18-10-14(22-2)5-6-15(18)16(20)7-3-13-4-8-17-19(9-13)25-12-24-17/h3-10H,11-12H2,1-2H3 RXJXFVXIDAILKB-UHFFFAOYSA-N CHEMBL1529448 1053332 COCOc1cc(OC)ccc1C(=O)\C=C\c2ccc(cc2)[N+](=O)[O-] InChI=1S/C18H17NO6/c1-23-12-25-18-11-15(24-2)8-9-16(18)17(20)10-5-13-3-6-14(7-4-13)19(21)22/h3-11H,12H2,1-2H3/b10-5+ FWWOBXXUALDLAJ-BJMVGYQFSA-N CHEMBL1717949 1198680 COCOc1cc(OC)ccc1C(=O)\C=C\c2ccc(cc2)[N+](=O)[O-] InChI=1S/C18H17NO6/c1-23-12-25-18-11-15(24-2)8-9-16(18)17(20)10-5-13-3-6-14(7-4-13)19(21)22/h3-11H,12H2,1-2H3 FWWOBXXUALDLAJ-UHFFFAOYSA-N CHEMBL1734215 1214946 COC(=O)C1=C(C(=O)OC)[C@]2(O[C@@H]1C=C2)[C@H]3C\C=C/CN[C@@H](Cc4ccccc4)C(=O)N3Cc5ccccc5 InChI=1S/C31H32N2O6/c1-37-29(35)26-24-16-17-31(39-24,27(26)30(36)38-2)25-15-9-10-18-32-23(19-21-11-5-3-6-12-21)28(34)33(25)20-22-13-7-4-8-14-22/h3-14,16-17,23-25,32H,15,18-20H2,1-2H3/t23-,24+,25+,31+/m0/s1 LVHSODJZDMKEQD-DTTPJGKXSA-N CHEMBL1900429 1341000 COC(=O)C1=C(C(=O)OC)[C@]2(O[C@@H]1C=C2)[C@H]3C\C=C/CN[C@@H](Cc4ccccc4)C(=O)N3Cc5ccccc5 InChI=1S/C31H32N2O6/c1-37-29(35)26-24-16-17-31(39-24,27(26)30(36)38-2)25-15-9-10-18-32-23(19-21-11-5-3-6-12-21)28(34)33(25)20-22-13-7-4-8-14-22/h3-14,16-17,23-25,32H,15,18-20H2,1-2H3/b10-9-/t23-,24+,25+,31+/m0/s1 LVHSODJZDMKEQD-MTPAGKDGSA-N CHEMBL604255 697559 COC(=O)C1=C(C)O[P@](=O)(CC[C@@H]1COCc2ccccc2)OC InChI=1S/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24+/m0/s1 DACCJWKHNMNUQB-IZHWHUGBSA-N CHEMBL606034 697558 COC(=O)C1=C(C)O[P@](=O)(CC[C@@H]1COCc2ccccc2)OC InChI=1S/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/m0/s1 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OEEUGRMNVFZVEG-UHFFFAOYSA-N CHEMBL220243 464136 COC(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 InChI=1S/C17H17NO3/c1-11-6-15(19)7-12(2)16(11)5-4-13-8-14(10-18-9-13)17(20)21-3/h4-10,19H,1-3H3/b5-4+ OEEUGRMNVFZVEG-SNAWJCMRSA-N CHEMBL478733 607304 COC(=O)C[C@]1(C)C[C@](C)(CC(C)CC\C=C\CC\C=C\c2ccccc2)OO1 InChI=1S/C25H36O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h5,7,9,11-13,15-17,21H,6,8,10,14,18-20H2,1-4H3/b7-5+,15-11+/t21?,24-,25-/m1/s1 GHRPFHNYOPGKTO-QTLOYSHFSA-N CHEMBL515627 607536 COC(=O)C[C@]1(C)C[C@](C)(CC(C)CC\C=C\CC\C=C\c2ccccc2)OO1 InChI=1S/C25H36O4/c1-21(18-24(2)20-25(3,29-28-24)19-23(26)27-4)14-10-7-5-6-8-11-15-22-16-12-9-13-17-22/h5,7,9,11-13,15-17,21H,6,8,10,14,18-20H2,1-4H3/b7-5+,15-11+/t21?,24-,25+/m1/s1 GHRPFHNYOPGKTO-LEGLXJMISA-N CHEMBL1358292 882176 COC(=O)CC1N(C(=O)OC)C(=Cc2ccccc12)\C=C\c3ccc4OCOc4c3 InChI=1S/C23H21NO6/c1-27-22(25)13-19-18-6-4-3-5-16(18)12-17(24(19)23(26)28-2)9-7-15-8-10-20-21(11-15)30-14-29-20/h3-12,19H,13-14H2,1-2H3/b9-7+ BADWNVHEGXMHGT-VQHVLOKHSA-N CHEMBL1697983 1178714 COC(=O)CC1N(C(=O)OC)C(=Cc2ccccc12)\C=C\c3ccc4OCOc4c3 InChI=1S/C23H21NO6/c1-27-22(25)13-19-18-6-4-3-5-16(18)12-17(24(19)23(26)28-2)9-7-15-8-10-20-21(11-15)30-14-29-20/h3-12,19H,13-14H2,1-2H3 BADWNVHEGXMHGT-UHFFFAOYSA-N CHEMBL1709192 1189923 COC(=O)C(C1N(C(=O)OC)C(=Cc2ccccc12)\C=C\C)C(=O)OC InChI=1S/C19H21NO6/c1-5-8-13-11-12-9-6-7-10-14(12)16(20(13)19(23)26-4)15(17(21)24-2)18(22)25-3/h5-11,15-16H,1-4H3 KIFSNTZKPAYVOZ-UHFFFAOYSA-N CHEMBL1882130 1322701 COC(=O)C(C1N(C(=O)OC)C(=Cc2ccccc12)\C=C\C)C(=O)OC InChI=1S/C19H21NO6/c1-5-8-13-11-12-9-6-7-10-14(12)16(20(13)19(23)26-4)15(17(21)24-2)18(22)25-3/h5-11,15-16H,1-4H3/b8-5+ KIFSNTZKPAYVOZ-VMPITWQZSA-N CHEMBL539643 654534 COC(=O)\C(=C/C[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(OC)c6C=C[C@](C)(CC[C@@H](O)C(C)(C)O)Oc6c(CC=C(C)C)c5O[C@]134)C2=O)\C InChI=1S/C40H50O10/c1-21(2)11-12-24-31-25(14-16-38(8,48-31)17-15-28(41)36(4,5)45)32(46-9)29-30(42)26-19-23-20-27-37(6,7)50-39(34(23)43,40(26,27)49-33(24)29)18-13-22(3)35(44)47-10/h11,13-14,16,19,23,27-28,41,45H,12,15,17-18,20H2,1-10H3/b22-13-/t23-,27+,28-,38+,39+,40-/m1/s1 AJXMDFCZUSBHIM-UEQGAANESA-N CHEMBL553392 665053 COC(=O)\C(=C/C[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(OC)c6C=C[C@](C)(CC[C@@H](O)C(C)(C)O)Oc6c(CC=C(C)C)c5O[C@]134)C2=O)\C InChI=1S/C40H50O10/c1-21(2)11-12-24-31-25(14-16-38(8,48-31)17-15-28(41)36(4,5)45)32(46-9)29-30(42)26-19-23-20-27-37(6,7)50-39(34(23)43,40(26,27)49-33(24)29)18-13-22(3)35(44)47-10/h11,13-14,16,19,23,27-28,41,45H,12,15,17-18,20H2,1-10H3/b22-13-/t23-,27+,28+,38+,39+,40-/m1/s1 AJXMDFCZUSBHIM-BLMJQLFQSA-N CHEMBL1253610 803065 COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OOC6(CCC(C)CC6)OO5 InChI=1S/C34H54O8/c1-21-13-15-33(16-14-21)39-41-34(42-40-33)18-17-31(4)24(20-34)8-9-25-27-11-10-26(22(2)7-12-30(36)37-6)32(27,5)29(19-28(25)31)38-23(3)35/h21-22,24-29H,7-20H2,1-6H3/t21-,22-,24-,25+,26-,27+,28+,29+,31+,32-,33?,34?/m1/s1 SXFNSYBNGDDIAZ-LMZGDYEVSA-N CHEMBL388890 489553 COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OOC6(CCC(C)CC6)OO5 InChI=1S/C34H54O8/c1-21-13-15-33(16-14-21)39-41-34(42-40-33)18-17-31(4)24(20-34)8-9-25-27-11-10-26(22(2)7-12-30(36)37-6)32(27,5)29(19-28(25)31)38-23(3)35/h21-22,24-29H,7-20H2,1-6H3/t21?,22-,24-,25+,26-,27+,28+,29+,31+,32-,33?,34?/m1/s1 SXFNSYBNGDDIAZ-XTEGXTSGSA-N CHEMBL478559 607570 COC(=O)C[C@@H]1OO[C@@](CCCCCCCCCCCCC\C=C\C=C\C)(OC)C=C1 InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26+/m0/s1 JYPVJTWYQWZBBU-DTDOLLENSA-N CHEMBL478560 607571 COC(=O)C[C@@H]1OO[C@@](CCCCCCCCCCCCC\C=C\C=C\C)(OC)C=C1 InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26-/m0/s1 JYPVJTWYQWZBBU-FHVMDFCWSA-N CHEMBL1324871 848755 COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6O[C@@](C)([C@@H](O)[C@@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O InChI=1S/C29H31NO12/c1-28(39)8-13(32)14-9(18(28)26(38)40-5)6-10-15(21(14)34)22(35)16-12(31)7-11-24(17(16)20(10)33)41-27-23(36)19(30(3)4)25(37)29(11,2)42-27/h6-7,13,18-19,23,25,27,31-32,34,36-37,39H,8H2,1-5H3/t13-,18-,19+,23+,25-,27-,28-,29+/m0/s1 UEAXJNKEWITCAW-ZNZGKLETSA-N CHEMBL1328785 852669 COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6O[C@@](C)([C@@H](O)[C@@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O InChI=1S/C29H31NO12/c1-28(39)8-13(32)14-9(18(28)26(38)40-5)6-10-15(21(14)34)22(35)16-12(31)7-11-24(17(16)20(10)33)41-27-23(36)19(30(3)4)25(37)29(11,2)42-27/h6-7,13,18-19,23,25,27,31-32,34,36-37,39H,8H2,1-5H3/t13-,18-,19+,23+,25-,27?,28-,29+/m0/s1 UEAXJNKEWITCAW-MJMNNJEJSA-N CHEMBL488744 600173 COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccc(cc4)[N+](=O)[O-] InChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-4-2-3-5-15(13)20-18(14)17(21-16)11-6-8-12(9-7-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17-/m0/s1 PMTFLAWFQMHLPS-IRXDYDNUSA-N CHEMBL490658 600174 COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccc(cc4)[N+](=O)[O-] InChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-4-2-3-5-15(13)20-18(14)17(21-16)11-6-8-12(9-7-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17+/m0/s1 PMTFLAWFQMHLPS-DLBZAZTESA-N CHEMBL488544 600111 COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4cccc(c4)[N+](=O)[O-] InChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(9-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17+/m0/s1 WTZMWVYGTPUZFA-DLBZAZTESA-N CHEMBL507818 600110 COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4cccc(c4)[N+](=O)[O-] InChI=1S/C19H17N3O4/c1-26-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(9-11)22(24)25/h2-9,16-17,20-21H,10H2,1H3/t16-,17-/m0/s1 WTZMWVYGTPUZFA-IRXDYDNUSA-N CHEMBL492333 577929 COC(=O)[C@H]1CCCCN1C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 InChI=1S/C26H34N6O6S/c1-38-26(35)22-10-2-3-13-32(22)25(34)21(15-17-6-4-7-18(14-17)24(28)29)31-39(36,37)20-9-5-8-19(16-20)30-23(33)11-12-27/h4-9,14,16,21-22,31H,2-3,10-13,15,27H2,1H3,(H3,28,29)(H,30,33)/t21-,22+/m0/s1 DFJXDNJQGLNAPO-FCHUYYIVSA-N CHEMBL492334 577930 COC(=O)[C@H]1CCCCN1C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 InChI=1S/C26H34N6O6S/c1-38-26(35)22-10-2-3-13-32(22)25(34)21(15-17-6-4-7-18(14-17)24(28)29)31-39(36,37)20-9-5-8-19(16-20)30-23(33)11-12-27/h4-9,14,16,21-22,31H,2-3,10-13,15,27H2,1H3,(H3,28,29)(H,30,33)/t21-,22-/m0/s1 DFJXDNJQGLNAPO-VXKWHMMOSA-N CHEMBL483957 623407 COC(=O)[C@@H]1CC[C@H]1NC(=O)[C@H]2CC[C@H]2NC(=O)OCc3ccccc3 InChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14-,15+,16+/m0/s1 KOBVCLORGCSZKP-CAOSSQGBSA-N CHEMBL483958 623408 COC(=O)[C@@H]1CC[C@H]1NC(=O)[C@H]2CC[C@H]2NC(=O)OCc3ccccc3 InChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14-,15+,16+/m1/s1 KOBVCLORGCSZKP-WCVJEAGWSA-N CHEMBL1407053 930937 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N\OC[C@@H](O)COCc3occc3)cc2)c4ccc(C)cc4 InChI=1S/C31H36N2O7/c1-21-6-11-24(12-7-21)29-22(2)8-15-28(31(36)37-3)33(29)30(35)25-13-9-23(10-14-25)17-32-40-19-26(34)18-38-20-27-5-4-16-39-27/h4-7,9-14,16-17,22,26,28-29,34H,8,15,18-20H2,1-3H3/t22-,26-,28-,29-/m0/s1 OQCFXCFCTBPZFC-CJBSCAABSA-N CHEMBL1865547 1306118 COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N\OC[C@@H](O)COCc3occc3)cc2)c4ccc(C)cc4 InChI=1S/C31H36N2O7/c1-21-6-11-24(12-7-21)29-22(2)8-15-28(31(36)37-3)33(29)30(35)25-13-9-23(10-14-25)17-32-40-19-26(34)18-38-20-27-5-4-16-39-27/h4-7,9-14,16-17,22,26,28-29,34H,8,15,18-20H2,1-3H3/b32-17+/t22-,26-,28-,29-/m0/s1 OQCFXCFCTBPZFC-QPHSKYNGSA-N CHEMBL562839 659848 COC(=O)[C@H]1CCCN(Cc2cc3cc4OCOc4cc3c5cc(OC)ccc25)C1 InChI=1S/C24H25NO5/c1-27-18-5-6-19-17(13-25-7-3-4-15(12-25)24(26)28-2)8-16-9-22-23(30-14-29-22)11-20(16)21(19)10-18/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3/t15-/m0/s1 ZIILVVBPMAUITD-HNNXBMFYSA-N CHEMBL563775 666961 COC(=O)[C@H]1CCCN(Cc2cc3cc4OCOc4cc3c5cc(OC)ccc25)C1 InChI=1S/C24H25NO5/c1-27-18-5-6-19-17(13-25-7-3-4-15(12-25)24(26)28-2)8-16-9-22-23(30-14-29-22)11-20(16)21(19)10-18/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3/t15-/m1/s1 ZIILVVBPMAUITD-OAHLLOKOSA-N CHEMBL492810 577571 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2ccccc2 InChI=1S/C13H14N2O2/c1-17-13(16)11-7-10(8-14)12(15-11)9-5-3-2-4-6-9/h2-6,10-12,15H,7H2,1H3/t10-,11-,12-/m0/s1 XJYOFMULFRBUDM-SRVKXCTJSA-N CHEMBL499775 577644 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2ccccc2 InChI=1S/C13H14N2O2/c1-17-13(16)11-7-10(8-14)12(15-11)9-5-3-2-4-6-9/h2-6,10-12,15H,7H2,1H3/t10-,11+,12+/m1/s1 XJYOFMULFRBUDM-WOPDTQHZSA-N CHEMBL450512 577569 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2ccccc2F InChI=1S/C13H13FN2O2/c1-18-13(17)11-6-8(7-15)12(16-11)9-4-2-3-5-10(9)14/h2-5,8,11-12,16H,6H2,1H3/t8-,11+,12-/m1/s1 YKLOPUFKUNHLQC-JFUSQASVSA-N CHEMBL493523 577640 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2ccccc2F InChI=1S/C13H13FN2O2/c1-18-13(17)11-6-8(7-15)12(16-11)9-4-2-3-5-10(9)14/h2-5,8,11-12,16H,6H2,1H3/t8-,11-,12+/m0/s1 YKLOPUFKUNHLQC-KPXOXKRLSA-N CHEMBL475463 576275 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(Cl)c2 InChI=1S/C13H13ClN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11-,12-/m0/s1 KGSXCTBYKMQVMH-DLOVCJGASA-N CHEMBL493121 577570 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(Cl)c2 InChI=1S/C13H13ClN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11+,12+/m1/s1 KGSXCTBYKMQVMH-USWWRNFRSA-N CHEMBL505446 577645 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(F)c2 InChI=1S/C13H13FN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11+,12+/m1/s1 CRWLAFWGXCWMFZ-USWWRNFRSA-N CHEMBL526706 576274 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(F)c2 InChI=1S/C13H13FN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11-,12-/m0/s1 CRWLAFWGXCWMFZ-DLOVCJGASA-N CHEMBL475464 576276 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(F)c2F InChI=1S/C13H12F2N2O2/c1-19-13(18)10-5-7(6-16)12(17-10)8-3-2-4-9(14)11(8)15/h2-4,7,10,12,17H,5H2,1H3/t7-,10-,12+/m0/s1 RXHXGCGJNQMBMR-VIRWGQHYSA-N CHEMBL493526 577646 COC(=O)[C@H]1C[C@@H](C#N)[C@@H](N1)c2cccc(F)c2F InChI=1S/C13H12F2N2O2/c1-19-13(18)10-5-7(6-16)12(17-10)8-3-2-4-9(14)11(8)15/h2-4,7,10,12,17H,5H2,1H3/t7-,10+,12-/m1/s1 RXHXGCGJNQMBMR-INNHCVQGSA-N CHEMBL608242 709313 COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@@H]3C(O)CCN3C(=O)OC(C)(C)C)C(=O)N1 InChI=1S/C26H35N3O11S/c1-12-17(31)8-18(32)13-10-41-11-15(23(35)38-5)28-21(33)14(9-39-24(36)19(12)13)27-22(34)20-16(30)6-7-29(20)25(37)40-26(2,3)4/h8,14-16,20,30-32H,6-7,9-11H2,1-5H3,(H,27,34)(H,28,33)/t14?,15-,16?,20+/m0/s1 CMFGDGTXTZRHEE-QDOBKRIMSA-N CHEMBL608243 709314 COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@@H]3C(O)CCN3C(=O)OC(C)(C)C)C(=O)N1 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COC(=O)[C@H]1N=C1\C=C\CCCCCCCCC\C=C(\Cl)/Br InChI=1S/C17H25BrClNO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+,15-13+/t16-/m1/s1 PNCBLYHQLSBUMX-NXMVVQHNSA-N CHEMBL1765650 1240675 COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2 InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/t17-/m1/s1 XHALVRQBZGZHFE-QGZVFWFLSA-N CHEMBL241405 506977 COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2 InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1 XHALVRQBZGZHFE-BBOMDTFKSA-N CHEMBL498535 611101 COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC(=O)C(C)(C)CCCC(=O)C)OO1 InChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16+,20+/m1/s1 OQQQVWCMVDRPGR-GUXCAODWSA-N CHEMBL516133 607306 COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC(=O)C(C)(C)CCCC(=O)C)OO1 InChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16-,20+/m1/s1 OQQQVWCMVDRPGR-QINHECLXSA-N CHEMBL1162938 744469 COC(=O)[C@@H](NC(=O)C[C@@]12C[C@H](C)C[C@H](O1)[C@@H]3O[C@]4(C[C@H]3O2)NC[C@@H](C)C[C@H]4C)c5ccccc5 InChI=1S/C27H38N2O6/c1-16-11-20-24-21(13-27(35-24)18(3)10-17(2)15-28-27)34-26(12-16,33-20)14-22(30)29-23(25(31)32-4)19-8-6-5-7-9-19/h5-9,16-18,20-21,23-24,28H,10-15H2,1-4H3,(H,29,30)/t16-,17+,18-,20-,21+,23-,24+,26-,27-/m0/s1 BTQNBSWHFDSMEU-ZLCIZLJRSA-N CHEMBL1162939 744470 COC(=O)[C@@H](NC(=O)C[C@@]12C[C@H](C)C[C@H](O1)[C@@H]3O[C@]4(C[C@H]3O2)NC[C@@H](C)C[C@H]4C)c5ccccc5 InChI=1S/C27H38N2O6/c1-16-11-20-24-21(13-27(35-24)18(3)10-17(2)15-28-27)34-26(12-16,33-20)14-22(30)29-23(25(31)32-4)19-8-6-5-7-9-19/h5-9,16-18,20-21,23-24,28H,10-15H2,1-4H3,(H,29,30)/t16-,17+,18-,20-,21+,23+,24+,26-,27-/m1/s1 BTQNBSWHFDSMEU-CJTSSQAQSA-N CHEMBL550807 660889 COC(=O)[C@@H](NP(=O)(OCCOCn1cnc2C(=O)NC(=Nc12)N)Oc3cccc4ccccc34)C(C)C InChI=1S/C24H29N6O7P/c1-15(2)19(23(32)34-3)29-38(33,37-18-10-6-8-16-7-4-5-9-17(16)18)36-12-11-35-14-30-13-26-20-21(30)27-24(25)28-22(20)31/h4-10,13,15,19H,11-12,14H2,1-3H3,(H,29,33)(H3,25,27,28,31)/t19-,38?/m0/s1 NDYNKZQRVAZFLE-BLVCMUQISA-N CHEMBL561199 659109 COC(=O)[C@@H](NP(=O)(OCCOCn1cnc2C(=O)NC(=Nc12)N)Oc3cccc4ccccc34)C(C)C InChI=1S/C24H29N6O7P/c1-15(2)19(23(32)34-3)29-38(33,37-18-10-6-8-16-7-4-5-9-17(16)18)36-12-11-35-14-30-13-26-20-21(30)27-24(25)28-22(20)31/h4-10,13,15,19H,11-12,14H2,1-3H3,(H,29,33)(H3,25,27,28,31)/t19-,38?/m1/s1 NDYNKZQRVAZFLE-BPSLJCBUSA-N CHEMBL484586 613953 COC(=O)[C@@H](O)CCn1cnc2c(N)ncnc12 InChI=1S/C10H13N5O3/c1-18-10(17)6(16)2-3-15-5-14-7-8(11)12-4-13-9(7)15/h4-6,16H,2-3H2,1H3,(H2,11,12,13)/t6-/m1/s1 HNKGMGPCSSJYOT-ZCFIWIBFSA-N CHEMBL500359 613952 COC(=O)[C@@H](O)CCn1cnc2c(N)ncnc12 InChI=1S/C10H13N5O3/c1-18-10(17)6(16)2-3-15-5-14-7-8(11)12-4-13-9(7)15/h4-6,16H,2-3H2,1H3,(H2,11,12,13)/t6-/m0/s1 HNKGMGPCSSJYOT-LURJTMIESA-N CHEMBL1724276 1205007 COC(=O)N1C(C\C(=C\C(=O)C)\C)c2ccccc2C=C1C InChI=1S/C18H21NO3/c1-12(9-14(3)20)10-17-16-8-6-5-7-15(16)11-13(2)19(17)18(21)22-4/h5-9,11,17H,10H2,1-4H3 BYGKZTHTCSIWEU-UHFFFAOYSA-N CHEMBL1727790 1208521 COC(=O)N1C(C\C(=C\C(=O)C)\C)c2ccccc2C=C1C InChI=1S/C18H21NO3/c1-12(9-14(3)20)10-17-16-8-6-5-7-15(16)11-13(2)19(17)18(21)22-4/h5-9,11,17H,10H2,1-4H3/b12-9+ BYGKZTHTCSIWEU-FMIVXFBMSA-N CHEMBL1484784 1008668 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1\C=C\c3ccc4OCOc4c3 InChI=1S/C23H21NO5/c1-15(25)11-20-19-6-4-3-5-17(19)13-18(24(20)23(26)27-2)9-7-16-8-10-21-22(12-16)29-14-28-21/h3-10,12-13,20H,11,14H2,1-2H3/b9-7+ ROEHQZPCHKHHIC-VQHVLOKHSA-N CHEMBL1734843 1215574 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1\C=C\c3ccc4OCOc4c3 InChI=1S/C23H21NO5/c1-15(25)11-20-19-6-4-3-5-17(19)13-18(24(20)23(26)27-2)9-7-16-8-10-21-22(12-16)29-14-28-21/h3-10,12-13,20H,11,14H2,1-2H3 ROEHQZPCHKHHIC-UHFFFAOYSA-N CHEMBL1589838 1113722 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1\C=C\C=C\c3ccc(OC)cc3 InChI=1S/C25H25NO4/c1-18(27)16-24-23-11-7-5-9-20(23)17-21(26(24)25(28)30-3)10-6-4-8-19-12-14-22(29-2)15-13-19/h4-15,17,24H,16H2,1-3H3/b8-4+,10-6+ PSOQXJJOHWTUNT-GZFKCFCKSA-N CHEMBL1716160 1196891 COC(=O)N1C(CC(=O)C)c2ccccc2C=C1\C=C\C=C\c3ccc(OC)cc3 InChI=1S/C25H25NO4/c1-18(27)16-24-23-11-7-5-9-20(23)17-21(26(24)25(28)30-3)10-6-4-8-19-12-14-22(29-2)15-13-19/h4-15,17,24H,16H2,1-3H3 PSOQXJJOHWTUNT-UHFFFAOYSA-N CHEMBL211413 452959 COC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C12H14N6O8/c1-25-12(19)14-4-6-15(7-5-14)18(24)13-26-11-3-2-9(16(20)21)8-10(11)17(22)23/h2-3,8H,4-7H2,1H3/b18-13+ VUWQXQXCPDFPCD-QGOAFFKASA-N CHEMBL512379 613169 COC(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] InChI=1S/C12H14N6O8/c1-25-12(19)14-4-6-15(7-5-14)18(24)13-26-11-3-2-9(16(20)21)8-10(11)17(22)23/h2-3,8H,4-7H2,1H3/b18-13- VUWQXQXCPDFPCD-AQTBWJFISA-N CHEMBL559585 658461 COC(=O)Nc1ccc2c(c1)sc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1 KRVMUJILUZQWCW-QGZVFWFLSA-N CHEMBL562373 658353 COC(=O)Nc1ccc2c(c1)sc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1 KRVMUJILUZQWCW-KRWDZBQOSA-N CHEMBL549970 660153 COC(=O)Nc1ccc2c(c1)sc3ccc(cc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-15-14(9-12)13-6-4-11(8-16(13)28-15)20-19(24)27-3/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1 HJAMHEUHISNRJU-KRWDZBQOSA-N CHEMBL561310 656632 COC(=O)Nc1ccc2c(c1)sc3ccc(cc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-15-14(9-12)13-6-4-11(8-16(13)28-15)20-19(24)27-3/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1 HJAMHEUHISNRJU-QGZVFWFLSA-N CHEMBL493958 577077 COC(=O)Nc1ccc2c(oc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O)c1 InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1 SKLOAVPDSDQCQV-KRWDZBQOSA-N CHEMBL550562 665579 COC(=O)Nc1ccc2c(oc3cc(ccc23)S(=O)(=O)N[C@@H](C(C)C)C(=O)O)c1 InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-7-14-13-6-4-11(20-19(24)27-3)8-15(13)28-16(14)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1 SKLOAVPDSDQCQV-QGZVFWFLSA-N CHEMBL561311 656633 COC(=O)Nc1ccc2sc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1 ALKUUIDKRJZTBK-QGZVFWFLSA-N CHEMBL561312 656634 COC(=O)Nc1ccc2sc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(=O)O InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1 ALKUUIDKRJZTBK-KRWDZBQOSA-N CHEMBL1870742 1311313 COC(=O)NC(\C=C\c1ccccc1)C(C(=O)C)C(=O)OC InChI=1S/C16H19NO5/c1-11(18)14(15(19)21-2)13(17-16(20)22-3)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3,(H,17,20) UGRJGXUZAFZMOI-UHFFFAOYSA-N CHEMBL1906553 1347124 COC(=O)NC(\C=C\c1ccccc1)C(C(=O)C)C(=O)OC InChI=1S/C16H19NO5/c1-11(18)14(15(19)21-2)13(17-16(20)22-3)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3,(H,17,20)/b10-9+ UGRJGXUZAFZMOI-MDZDMXLPSA-N CHEMBL1475108 998992 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2ccccc2 InChI=1S/C21H24N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4-13,19,22H,14H2,1-3H3,(H,23,25)/b18-15- HSRIITUXGBDJPO-SDXDJHTJSA-N CHEMBL1707149 1187880 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2ccccc2 InChI=1S/C21H24N2O4/c1-15(22-14-16-10-6-4-7-11-16)18(20(24)26-2)19(23-21(25)27-3)17-12-8-5-9-13-17/h4-13,19,22H,14H2,1-3H3,(H,23,25) HSRIITUXGBDJPO-UHFFFAOYSA-N CHEMBL1493040 1016924 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2cccc(C)c2 InChI=1S/C22H26N2O4/c1-15-9-8-12-18(13-15)20(24-22(26)28-4)19(21(25)27-3)16(2)23-14-17-10-6-5-7-11-17/h5-13,20,23H,14H2,1-4H3,(H,24,26)/b19-16- LQLQOLAZMOPFKY-MNDPQUGUSA-N CHEMBL1720431 1201162 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2cccc(C)c2 InChI=1S/C22H26N2O4/c1-15-9-8-12-18(13-15)20(24-22(26)28-4)19(21(25)27-3)16(2)23-14-17-10-6-5-7-11-17/h5-13,20,23H,14H2,1-4H3,(H,24,26) LQLQOLAZMOPFKY-UHFFFAOYSA-N CHEMBL1438138 962022 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2cccs2 InChI=1S/C19H22N2O4S/c1-13(20-12-14-8-5-4-6-9-14)16(18(22)24-2)17(21-19(23)25-3)15-10-7-11-26-15/h4-11,17,20H,12H2,1-3H3,(H,21,23)/b16-13- GYMVPSPYGOGQDI-SSZFMOIBSA-N CHEMBL1880639 1321210 COC(=O)NC(\C(=C(/C)\NCc1ccccc1)\C(=O)OC)c2cccs2 InChI=1S/C19H22N2O4S/c1-13(20-12-14-8-5-4-6-9-14)16(18(22)24-2)17(21-19(23)25-3)15-10-7-11-26-15/h4-11,17,20H,12H2,1-3H3,(H,21,23) GYMVPSPYGOGQDI-UHFFFAOYSA-N CHEMBL1318062 841946 COC(=O)N\N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-] InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16) OVGGLBAWFMIPPY-UHFFFAOYSA-N CHEMBL13779 113526 COC(=O)N\N=C\c1c[n+]([O-])c2ccccc2[n+]1[O-] InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+ OVGGLBAWFMIPPY-WUXMJOGZSA-N CHEMBL1312894 836778 COC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C7H7N3O5/c1-14-7(11)9-8-4-5-2-3-6(15-5)10(12)13/h2-4H,1H3,(H,9,11) NUIDVSZQRVQJAJ-UHFFFAOYSA-N CHEMBL1474782 998666 COC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C7H7N3O5/c1-14-7(11)9-8-4-5-2-3-6(15-5)10(12)13/h2-4H,1H3,(H,9,11)/b8-4+ NUIDVSZQRVQJAJ-XBXARRHUSA-N CHEMBL1270589 809833 CO\N=C\1/CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)C1(C)C InChI=1S/C31H47NO4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-36-8)21(33)17-19-20-18-28(4,25(34)35)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3,(H,34,35)/b32-23+/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1 ZVNAOYPTGIUYRO-NLXZVWKGSA-N CHEMBL589418 698533 CO\N=C\1/CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)C1(C)C InChI=1S/C31H47NO4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32-36-8)21(33)17-19-20-18-28(4,25(34)35)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3,(H,34,35)/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1 ZVNAOYPTGIUYRO-GJIZTULQSA-N CHEMBL561031 654330 C(O\N=C\1/C[C@H](S[C@H](C1)c2ccccc2)c3ccccc3)c4ccccc4 InChI=1S/C24H23NOS/c1-4-10-19(11-5-1)18-26-25-22-16-23(20-12-6-2-7-13-20)27-24(17-22)21-14-8-3-9-15-21/h1-15,23-24H,16-18H2/b25-22-/t23-,24+/m0/s1 OOCRJFRTLQORLS-LJSCUKOSSA-N CHEMBL564711 661393 C(O\N=C\1/C[C@H](S[C@H](C1)c2ccccc2)c3ccccc3)c4ccccc4 InChI=1S/C24H23NOS/c1-4-10-19(11-5-1)18-26-25-22-16-23(20-12-6-2-7-13-20)27-24(17-22)21-14-8-3-9-15-21/h1-15,23-24H,16-18H2/t23-,24-/m0/s1 OOCRJFRTLQORLS-ZEQRLZLVSA-N CHEMBL102 112504 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3csc(N)n3 InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1 GPRBEKHLDVQUJE-VINNURBNSA-N CHEMBL1622795 1145746 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3csc(N)n3 InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/t10-,14-/m1/s1 GPRBEKHLDVQUJE-QMTHXVAHSA-N CHEMBL1620506 1143457 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3 InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14-/m1/s1 JFPVXVDWJQMJEE-QMTHXVAHSA-N CHEMBL466 104500 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3 InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1 JFPVXVDWJQMJEE-SWWZKJRFSA-N CHEMBL1795565 1258606 CO\N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)\c2cccs2 InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22) PMZACNGXOXJZRR-UHFFFAOYSA-N CHEMBL1795566 1258607 CO\N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)\c2cccs2 InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14- PMZACNGXOXJZRR-RGEXLXHISA-N CHEMBL590031 697556 CO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1 InChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m0/s1 JBANMOPKOHITOL-ZIDLFYJRSA-N CHEMBL592433 697557 CO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1 InChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15+/m0/s1 JBANMOPKOHITOL-NZFNHWASSA-N CHEMBL562802 667950 CSc1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C17H24N2OS/c1-21-16-8-3-2-7-15(16)17(20)19(12-13-5-4-6-13)14-9-10-18-11-14/h2-3,7-8,13-14,18H,4-6,9-12H2,1H3/t14-/m1/s1 MQFMYYCALRUDSV-CQSZACIVSA-N CHEMBL564059 662579 CSc1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C17H24N2OS/c1-21-16-8-3-2-7-15(16)17(20)19(12-13-5-4-6-13)14-9-10-18-11-14/h2-3,7-8,13-14,18H,4-6,9-12H2,1H3/t14-/m0/s1 MQFMYYCALRUDSV-AWEZNQCLSA-N CHEMBL1088977 721368 C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 MEFKEPWMEQBLKI-AIRLBKTGSA-N CHEMBL1235831 798181 C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1 MEFKEPWMEQBLKI-FCKMPRQPSA-N CHEMBL599241 696735 CSC[C@@H]1[C@@H]2CNC[C@@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C13H15Cl2NS/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m0/s1 UJQCJTWDIZLQBH-OUJBWJOFSA-N CHEMBL599242 696736 CSC[C@@H]1[C@@H]2CNC[C@@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C13H15Cl2NS/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m1/s1 UJQCJTWDIZLQBH-BREBYQMCSA-N CHEMBL574588 670814 C[S+]([O-])c1ccc(cc1)c2coc3ccc(cc23)c4oc(C)cc4 InChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m0/s1 WAODYHWCESZZOF-DEOSSOPVSA-N CHEMBL574591 670900 C[S+]([O-])c1ccc(cc1)c2coc3ccc(cc23)c4oc(C)cc4 InChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3 WAODYHWCESZZOF-UHFFFAOYSA-N CHEMBL1627201 1150092 C[S+]([O-])CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1 SUVMJBTUFCVSAD-JTQLQIEISA-N CHEMBL48802 175869 C[S+]([O-])CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 SUVMJBTUFCVSAD-UHFFFAOYSA-N CHEMBL551819 660913 CS(=O)(=O)c1ccc(cc1)[C@H](CCNC(=O)c2ccc(O)nc2)c3ccc(F)cc3 InChI=1S/C22H21FN2O4S/c1-30(28,29)19-9-4-16(5-10-19)20(15-2-7-18(23)8-3-15)12-13-24-22(27)17-6-11-21(26)25-14-17/h2-11,14,20H,12-13H2,1H3,(H,24,27)(H,25,26)/t20-/m1/s1 MZFCKIHKZFJAOJ-HXUWFJFHSA-N CHEMBL562082 655678 CS(=O)(=O)c1ccc(cc1)[C@H](CCNC(=O)c2ccc(O)nc2)c3ccc(F)cc3 InChI=1S/C22H21FN2O4S/c1-30(28,29)19-9-4-16(5-10-19)20(15-2-7-18(23)8-3-15)12-13-24-22(27)17-6-11-21(26)25-14-17/h2-11,14,20H,12-13H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1 MZFCKIHKZFJAOJ-FQEVSTJZSA-N CHEMBL551911 663579 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C22H22N2O6S2/c1-32(27,28)18-7-5-15(6-8-18)29-16-11-14(21(26)24-22-23-9-10-31-22)12-17(13-16)30-20-4-2-3-19(20)25/h5-13,19-20,25H,2-4H2,1H3,(H,23,24,26)/t19-,20+/m1/s1 LLIQCVSOVKHPJR-UXHICEINSA-N CHEMBL555131 663619 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C22H22N2O6S2/c1-32(27,28)18-7-5-15(6-8-18)29-16-11-14(21(26)24-22-23-9-10-31-22)12-17(13-16)30-20-4-2-3-19(20)25/h5-13,19-20,25H,2-4H2,1H3,(H,23,24,26)/t19-,20+/m0/s1 LLIQCVSOVKHPJR-VQTJNVASSA-N CHEMBL562577 660133 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C22H22N2O6S2/c1-32(27,28)18-7-5-15(6-8-18)29-16-11-14(21(26)24-22-23-9-10-31-22)12-17(13-16)30-20-4-2-3-19(20)25/h5-13,19-20,25H,2-4H2,1H3,(H,23,24,26)/t19-,20-/m1/s1 LLIQCVSOVKHPJR-WOJBJXKFSA-N CHEMBL564282 656577 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C22H22N2O6S2/c1-32(27,28)18-7-5-15(6-8-18)29-16-11-14(21(26)24-22-23-9-10-31-22)12-17(13-16)30-20-4-2-3-19(20)25/h5-13,19-20,25H,2-4H2,1H3,(H,23,24,26)/t19-,20-/m0/s1 LLIQCVSOVKHPJR-PMACEKPBSA-N CHEMBL550443 661938 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCOC3)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C21H20N2O6S2/c1-31(25,26)19-4-2-15(3-5-19)28-17-10-14(20(24)23-21-22-7-9-30-21)11-18(12-17)29-16-6-8-27-13-16/h2-5,7,9-12,16H,6,8,13H2,1H3,(H,22,23,24)/t16-/m1/s1 UQHVRVYGEAIGAH-MRXNPFEDSA-N CHEMBL564270 667229 CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCOC3)cc(c2)C(=O)Nc4nccs4)cc1 InChI=1S/C21H20N2O6S2/c1-31(25,26)19-4-2-15(3-5-19)28-17-10-14(20(24)23-21-22-7-9-30-21)11-18(12-17)29-16-6-8-27-13-16/h2-5,7,9-12,16H,6,8,13H2,1H3,(H,22,23,24)/t16-/m0/s1 UQHVRVYGEAIGAH-INIZCTEOSA-N CHEMBL492582 578407 CS(=O)(=O)N1C[C@@]2(CC[C@@H](CC2)C(=O)Nc3ccc(cc3)c4ccccc4)c5ccccc15 InChI=1S/C27H28N2O3S/c1-33(31,32)29-19-27(24-9-5-6-10-25(24)29)17-15-22(16-18-27)26(30)28-23-13-11-21(12-14-23)20-7-3-2-4-8-20/h2-14,22H,15-19H2,1H3,(H,28,30)/t22-,27- TVIMSZUYSVNLTK-MGFGWZDJSA-N CHEMBL522321 578408 CS(=O)(=O)N1C[C@@]2(CC[C@@H](CC2)C(=O)Nc3ccc(cc3)c4ccccc4)c5ccccc15 InChI=1S/C27H28N2O3S/c1-33(31,32)29-19-27(24-9-5-6-10-25(24)29)17-15-22(16-18-27)26(30)28-23-13-11-21(12-14-23)20-7-3-2-4-8-20/h2-14,22H,15-19H2,1H3,(H,28,30)/t22-,27+ TVIMSZUYSVNLTK-JAQLMMITSA-N CHEMBL124129 305892 CS(=O)(=O)O.NC(=N)Nc1ccc(OC(=O)c2ccc(cc2)N=Nc3ccccc3)cc1 InChI=1S/C20H17N5O2.CH4O3S/c21-20(22)23-15-10-12-18(13-11-15)27-19(26)14-6-8-17(9-7-14)25-24-16-4-2-1-3-5-16;1-5(2,3)4/h1-13H,(H4,21,22,23);1H3,(H,2,3,4)/b25-24+; WPYGKEMBFLNWCH-QREUMGABSA-N CHEMBL126175 305940 CS(=O)(=O)O.NC(=N)Nc1ccc(OC(=O)c2ccc(cc2)N=Nc3ccccc3)cc1 InChI=1S/C20H17N5O2.CH4O3S/c21-20(22)23-15-10-12-18(13-11-15)27-19(26)14-6-8-17(9-7-14)25-24-16-4-2-1-3-5-16;1-5(2,3)4/h1-13H,(H4,21,22,23);1H3,(H,2,3,4)/b25-24-; WPYGKEMBFLNWCH-BJFQDICYSA-N CHEMBL562475 655599 Fc1ccc2cc(CN3CC[C@@H](C3)NC(=O)c4ccccc4c5ccccc5)ccc2c1 InChI=1S/C28H25FN2O/c29-24-13-12-22-16-20(10-11-23(22)17-24)18-31-15-14-25(19-31)30-28(32)27-9-5-4-8-26(27)21-6-2-1-3-7-21/h1-13,16-17,25H,14-15,18-19H2,(H,30,32)/t25-/m1/s1 FGPQEWJLDPWKKV-RUZDIDTESA-N CHEMBL563319 659064 Fc1ccc2cc(CN3CC[C@@H](C3)NC(=O)c4ccccc4c5ccccc5)ccc2c1 InChI=1S/C28H25FN2O/c29-24-13-12-22-16-20(10-11-23(22)17-24)18-31-15-14-25(19-31)30-28(32)27-9-5-4-8-26(27)21-6-2-1-3-7-21/h1-13,16-17,25H,14-15,18-19H2,(H,30,32)/t25-/m0/s1 FGPQEWJLDPWKKV-VWLOTQADSA-N CHEMBL1213741 785587 Fc1ccc(cc1C(F)(F)F)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17F4N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+ YBOFICOZSWCDDN-QURGRASLSA-N CHEMBL489777 591943 Fc1ccc(cc1C(F)(F)F)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17F4N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21- YBOFICOZSWCDDN-DQRAZIAOSA-N CHEMBL1517816 1041700 Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\c2cc(Br)ccc2OC(=O)\C=C\c3occc3 InChI=1S/C23H17BrFN3O5/c24-17-5-9-20(33-22(30)10-8-19-2-1-11-32-19)16(12-17)13-27-28-21(29)14-26-23(31)15-3-6-18(25)7-4-15/h1-13H,14H2,(H,26,31)(H,28,29)/b10-8+,27-13? NFPHZQQMOMPARX-MNYGGTNSSA-N CHEMBL1896831 1337402 Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\c2cc(Br)ccc2OC(=O)\C=C\c3occc3 InChI=1S/C23H17BrFN3O5/c24-17-5-9-20(33-22(30)10-8-19-2-1-11-32-19)16(12-17)13-27-28-21(29)14-26-23(31)15-3-6-18(25)7-4-15/h1-13H,14H2,(H,26,31)(H,28,29)/b10-8+,27-13+ NFPHZQQMOMPARX-NVUYGVFISA-N CHEMBL550359 665539 Fc1ccccc1C(=O)N[C@H]2CCCc3c2[nH]c4ccc(Cl)cc34 InChI=1S/C19H16ClFN2O/c20-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)23-19(24)13-4-1-2-6-15(13)21/h1-2,4,6,8-10,17,22H,3,5,7H2,(H,23,24)/t17-/m1/s1 TXFFKXTVYMUXME-QGZVFWFLSA-N CHEMBL562454 654991 Fc1ccccc1C(=O)N[C@H]2CCCc3c2[nH]c4ccc(Cl)cc34 InChI=1S/C19H16ClFN2O/c20-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)23-19(24)13-4-1-2-6-15(13)21/h1-2,4,6,8-10,17,22H,3,5,7H2,(H,23,24)/t17-/m0/s1 TXFFKXTVYMUXME-KRWDZBQOSA-N CHEMBL1522632 1046516 Fc1ccc(cc1)N2C(=C(C#N)C#N)S\C(=C/c3cn(nc3c4cccnc4)c5ccccc5)\C2=O InChI=1S/C27H15FN6OS/c28-21-8-10-23(11-9-21)34-26(35)24(36-27(34)20(14-29)15-30)13-19-17-33(22-6-2-1-3-7-22)32-25(19)18-5-4-12-31-16-18/h1-13,16-17H OWRUZZRYKPZFQN-UHFFFAOYSA-N CHEMBL1874114 1314685 Fc1ccc(cc1)N2C(=C(C#N)C#N)S\C(=C/c3cn(nc3c4cccnc4)c5ccccc5)\C2=O InChI=1S/C27H15FN6OS/c28-21-8-10-23(11-9-21)34-26(35)24(36-27(34)20(14-29)15-30)13-19-17-33(22-6-2-1-3-7-22)32-25(19)18-5-4-12-31-16-18/h1-13,16-17H/b24-13- OWRUZZRYKPZFQN-CFRMEGHHSA-N CHEMBL552115 663842 Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3ccc(Cl)s3)N4C=CC=CC4=O InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m0/s1 IYGIXVNAMZPBDK-AWEZNQCLSA-N CHEMBL557915 667487 Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3ccc(Cl)s3)N4C=CC=CC4=O InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1 IYGIXVNAMZPBDK-CQSZACIVSA-N CHEMBL1214604 786459 Fc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18FN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17+ PXJIQDLTNKHFRN-ISLYRVAYSA-N CHEMBL502222 591938 Fc1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18FN3/c16-12-6-8-13(9-7-12)17-18-14-4-3-11-19-10-2-1-5-15(14)19/h6-9H,1-5,10-11H2/b18-17- PXJIQDLTNKHFRN-ZCXUNETKSA-N CHEMBL606703 710069 Fc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20FN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m1/s1 GVIWHMYQGQFKBU-OAHLLOKOSA-N CHEMBL606869 710083 Fc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H20FN3O2S/c20-14-3-6-17(7-4-14)26(24,25)23-16-5-8-19-18(11-16)13(12-22-19)10-15-2-1-9-21-15/h3-8,11-12,15,21-23H,1-2,9-10H2/t15-/m0/s1 GVIWHMYQGQFKBU-HNNXBMFYSA-N CHEMBL1863936 1304507 Fc1cccc(\C=C\2/Cc3ccccc3C2=O)c1 InChI=1S/C16H11FO/c17-14-6-3-4-11(9-14)8-13-10-12-5-1-2-7-15(12)16(13)18/h1-9H,10H2 JMCDWSXNAOUYOU-UHFFFAOYSA-N CHEMBL282962 138966 Fc1cccc(\C=C\2/Cc3ccccc3C2=O)c1 InChI=1S/C16H11FO/c17-14-6-3-4-11(9-14)8-13-10-12-5-1-2-7-15(12)16(13)18/h1-9H,10H2/b13-8+ JMCDWSXNAOUYOU-MDWZMJQESA-N CHEMBL1796939 1259993 Fc1cccc(CCN2COc3cc4C(=O)N5CCCC5Oc4cc3C2=O)c1 InChI=1S/C21H19FN2O4/c22-14-4-1-3-13(9-14)6-8-23-12-27-17-10-16-18(11-15(17)20(23)25)28-19-5-2-7-24(19)21(16)26/h1,3-4,9-11,19H,2,5-8,12H2 ZIKNBGOCKMBXMD-UHFFFAOYSA-N CHEMBL1835452 1279507 Fc1cccc(CCN2COc3cc4C(=O)N5CCCC5Oc4cc3C2=O)c1 InChI=1S/C21H19FN2O4/c22-14-4-1-3-13(9-14)6-8-23-12-27-17-10-16-18(11-15(17)20(23)25)28-19-5-2-7-24(19)21(16)26/h1,3-4,9-11,19H,2,5-8,12H2 ZIKNBGOCKMBXMD-UHFFFAOYSA-N CHEMBL1566055 1089939 Fc1cccc(Cl)c1\C=N\NC(=O)C(=O)N2CCCCCC2 InChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21) XNAKUXDXBISHQG-UHFFFAOYSA-N CHEMBL222698 471381 Fc1cccc(Cl)c1\C=N\NC(=O)C(=O)N2CCCCCC2 InChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21)/b18-10+ XNAKUXDXBISHQG-VCHYOVAHSA-N CHEMBL1740048 1219099 Fc1cccc(\C=N\N=C\c2cccc(F)c2)c1 InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H YYMCVDNIIFNDJK-UHFFFAOYSA-N CHEMBL371811 417045 Fc1cccc(\C=N\N=C\c2cccc(F)c2)c1 InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H/b17-9+,18-10+ YYMCVDNIIFNDJK-BEQMOXJMSA-N CHEMBL1450687 974571 Fc1cccc(\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4)c1 InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26) NCWJNVZGQDGGJK-UHFFFAOYSA-N CHEMBL1706577 1187308 Fc1cccc(\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4)c1 InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26)/b23-13+ NCWJNVZGQDGGJK-YDZHTSKRSA-N CHEMBL522483 591373 Fc1cccc(F)c1O[C@H]([C@H]2CNCCO2)C3=CCCC3 InChI=1S/C16H19F2NO2/c17-12-6-3-7-13(18)16(12)21-15(11-4-1-2-5-11)14-10-19-8-9-20-14/h3-4,6-7,14-15,19H,1-2,5,8-10H2/t14-,15-/m0/s1 UKCDLIWPLWMDCP-GJZGRUSLSA-N CHEMBL523636 591374 Fc1cccc(F)c1O[C@H]([C@H]2CNCCO2)C3=CCCC3 InChI=1S/C16H19F2NO2/c17-12-6-3-7-13(18)16(12)21-15(11-4-1-2-5-11)14-10-19-8-9-20-14/h3-4,6-7,14-15,19H,1-2,5,8-10H2/t14-,15+/m0/s1 UKCDLIWPLWMDCP-LSDHHAIUSA-N CHEMBL606705 710071 Fc1ccc(c(F)c1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H19F2N3O2S/c20-13-3-6-19(17(21)9-13)27(25,26)24-15-4-5-18-16(10-15)12(11-23-18)8-14-2-1-7-22-14/h3-6,9-11,14,22-24H,1-2,7-8H2/t14-/m1/s1 HVHSZVFAMQRUIS-CQSZACIVSA-N CHEMBL606871 710085 Fc1ccc(c(F)c1)S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4)c3c2 InChI=1S/C19H19F2N3O2S/c20-13-3-6-19(17(21)9-13)27(25,26)24-15-4-5-18-16(10-15)12(11-23-18)8-14-2-1-7-22-14/h3-6,9-11,14,22-24H,1-2,7-8H2/t14-/m0/s1 HVHSZVFAMQRUIS-AWEZNQCLSA-N CHEMBL1328773 852657 Fc1ccc(\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4)cc1 InChI=1S/C21H14FN3O2/c22-15-9-7-14(8-10-15)13-23-25-21(26)17-12-19(20-6-3-11-27-20)24-18-5-2-1-4-16(17)18/h1-13H,(H,25,26) RFAKOGFXPBSUBF-UHFFFAOYSA-N CHEMBL1704267 1184998 Fc1ccc(\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4)cc1 InChI=1S/C21H14FN3O2/c22-15-9-7-14(8-10-15)13-23-25-21(26)17-12-19(20-6-3-11-27-20)24-18-5-2-1-4-16(17)18/h1-13H,(H,25,26)/b23-13+ RFAKOGFXPBSUBF-YDZHTSKRSA-N CHEMBL1869107 1309678 Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18) SVYYQPLGBPBEQO-UHFFFAOYSA-N CHEMBL496992 595031 Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+ SVYYQPLGBPBEQO-CXUHLZMHSA-N CHEMBL1083060 730910 Fc1ccc(\C=N\NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 InChI=1S/C17H15BrFN3O2/c18-13-3-7-15(8-4-13)21-16(23)9-10-17(24)22-20-11-12-1-5-14(19)6-2-12/h1-8,11H,9-10H2,(H,21,23)(H,22,24)/b20-11+ XVSFAKOGMOXKJI-RGVLZGJSSA-N CHEMBL1711928 1192659 Fc1ccc(\C=N\NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 InChI=1S/C17H15BrFN3O2/c18-13-3-7-15(8-4-13)21-16(23)9-10-17(24)22-20-11-12-1-5-14(19)6-2-12/h1-8,11H,9-10H2,(H,21,23)(H,22,24) XVSFAKOGMOXKJI-UHFFFAOYSA-N CHEMBL1213743 785589 FC(F)(F)c1cc(ccc1Br)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17BrF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+ WCMUEKDJFWJLTB-QURGRASLSA-N CHEMBL448063 592005 FC(F)(F)c1cc(ccc1Br)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17BrF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21- WCMUEKDJFWJLTB-DQRAZIAOSA-N CHEMBL521856 577989 FC(F)(F)c1ccccc1c2ccc(CN3CCO[C@H](C3)c4ccccc4)cc2 InChI=1S/C24H22F3NO/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-28-14-15-29-23(17-28)20-6-2-1-3-7-20/h1-13,23H,14-17H2/t23-/m0/s1 JGFCVRSCIFSRKJ-QHCPKHFHSA-N CHEMBL523039 577988 FC(F)(F)c1ccccc1c2ccc(CN3CCO[C@H](C3)c4ccccc4)cc2 InChI=1S/C24H22F3NO/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-28-14-15-29-23(17-28)20-6-2-1-3-7-20/h1-13,23H,14-17H2/t23-/m1/s1 JGFCVRSCIFSRKJ-HSZRJFAPSA-N CHEMBL1213740 785586 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=NC2=C3CCCCN3CCC2 InChI=1S/C17H17F6N3/c18-16(19,20)11-8-12(17(21,22)23)10-13(9-11)24-25-14-4-3-7-26-6-2-1-5-15(14)26/h8-10H,1-7H2/b25-24+ JBCCITJESZIZHD-OCOZRVBESA-N CHEMBL489776 591942 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=NC2=C3CCCCN3CCC2 InChI=1S/C17H17F6N3/c18-16(19,20)11-8-12(17(21,22)23)10-13(9-11)24-25-14-4-3-7-26-6-2-1-5-15(14)26/h8-10H,1-7H2/b25-24- JBCCITJESZIZHD-IZHYLOQSSA-N CHEMBL1213742 785588 FC(F)(F)c1cc(ccc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17ClF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21+ BWQKCLCDJDLDKH-QURGRASLSA-N CHEMBL522098 591944 FC(F)(F)c1cc(ccc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H17ClF3N3/c17-13-7-6-11(10-12(13)16(18,19)20)21-22-14-4-3-9-23-8-2-1-5-15(14)23/h6-7,10H,1-5,8-9H2/b22-21- BWQKCLCDJDLDKH-DQRAZIAOSA-N CHEMBL1214814 786671 FC(F)(F)c1cc(ccc1Cl)N=NC2=C3CCCN3CCC2 InChI=1S/C15H15ClF3N3/c16-12-6-5-10(9-11(12)15(17,18)19)20-21-13-3-1-7-22-8-2-4-14(13)22/h5-6,9H,1-4,7-8H2/b21-20+ UXGVEROISSGXOR-QZQOTICOSA-N CHEMBL478860 590857 FC(F)(F)c1cc(ccc1Cl)N=NC2=C3CCCN3CCC2 InChI=1S/C15H15ClF3N3/c16-12-6-5-10(9-11(12)15(17,18)19)20-21-13-3-1-7-22-8-2-4-14(13)22/h5-6,9H,1-4,7-8H2/b21-20- UXGVEROISSGXOR-MRCUWXFGSA-N CHEMBL552338 664274 FC(F)(F)c1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-6-14(15)16(23)22(11-12-4-3-5-12)13-8-9-21-10-13/h1-2,6-7,12-13,21H,3-5,8-11H2/t13-/m0/s1 SWADTMSKMJUFBO-ZDUSSCGKSA-N CHEMBL563384 660798 FC(F)(F)c1ccccc1C(=O)N(CC2CCC2)[C@@H]3CCNC3 InChI=1S/C17H21F3N2O/c18-17(19,20)15-7-2-1-6-14(15)16(23)22(11-12-4-3-5-12)13-8-9-21-10-13/h1-2,6-7,12-13,21H,3-5,8-11H2/t13-/m1/s1 SWADTMSKMJUFBO-CYBMUJFWSA-N CHEMBL1213679 785525 FC(F)(F)c1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H18F3N3/c17-16(18,19)12-5-3-6-13(11-12)20-21-14-7-4-10-22-9-2-1-8-15(14)22/h3,5-6,11H,1-2,4,7-10H2/b21-20+ QOTRWUUOEDYCCE-QZQOTICOSA-N CHEMBL489779 592002 FC(F)(F)c1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C16H18F3N3/c17-16(18,19)12-5-3-6-13(11-12)20-21-14-7-4-10-22-9-2-1-8-15(14)22/h3,5-6,11H,1-2,4,7-10H2/b21-20- QOTRWUUOEDYCCE-MRCUWXFGSA-N CHEMBL1564335 1088219 FC(F)(F)c1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C14H10F3N3O/c15-14(16,17)12-3-1-10(2-4-12)9-19-20-13(21)11-5-7-18-8-6-11/h1-9H,(H,20,21) UNITXRAYZDCKIU-UHFFFAOYSA-N CHEMBL158597 364672 FC(F)(F)c1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C14H10F3N3O/c15-14(16,17)12-3-1-10(2-4-12)9-19-20-13(21)11-5-7-18-8-6-11/h1-9H,(H,20,21)/b19-9+ UNITXRAYZDCKIU-DJKKODMXSA-N CHEMBL597190 696604 FC(F)(F)COC[C@@H]1[C@@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13-6-20-4-9(13)10(13)5-21-7-14(17,18)19/h1-3,9-10,20H,4-7H2/t9-,10-,13+/m1/s1 VTIJRYTVJGTTAJ-BREBYQMCSA-N CHEMBL598202 696603 FC(F)(F)COC[C@@H]1[C@@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13-6-20-4-9(13)10(13)5-21-7-14(17,18)19/h1-3,9-10,20H,4-7H2/t9-,10-,13+/m0/s1 VTIJRYTVJGTTAJ-OUJBWJOFSA-N CHEMBL608527 708573 [I-].C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S.HI/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3;/h8-10H,4-7H2,1-3H3;1H/q+1;/p-1/t8-,9?,10+,14?;/m0./s1 PUJOJSPRKCGQLP-WBQPASPMSA-M CHEMBL608528 708574 [I-].C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S.HI/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3;/h8-10H,4-7H2,1-3H3;1H/q+1;/p-1/t8-,9-,10+,14?;/m1./s1 PUJOJSPRKCGQLP-MVIVJBSLSA-M CHEMBL608529 708575 [I-].C[C@H]1O[C@H](C[S+]1[O-])[C@@H]2CCC[N+]2(C)C InChI=1S/C10H20NO2S.HI/c1-8-13-10(7-14(8)12)9-5-4-6-11(9,2)3;/h8-10H,4-7H2,1-3H3;1H/q+1;/p-1/t8-,9?,10+,14?;/m1./s1 PUJOJSPRKCGQLP-KHRYYTQRSA-M CHEMBL277930 125058 [I-].CC[N+]1(C\C\2=C\CCCCCC2)CCC(CC1)NC(=O)C3c4cc(Cl)ccc4Oc5ccc(Cl)cc35 InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+; FOAFBMYSXIGAOX-LQGGPMKRSA-N CHEMBL34626 145675 [I-].CC[N+]1(C\C\2=C\CCCCCC2)CCC(CC1)NC(=O)C3c4cc(Cl)ccc4Oc5ccc(Cl)cc35 InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;/t24-,34?; FOAFBMYSXIGAOX-CJCAHDPRSA-N CHEMBL1627017 1149908 [Na+].CCN(CC)[N+](=N[O-])[O-] InChI=1S/C4H11N3O2.Na/c1-3-6(4-2)7(9)5-8;/h8H,3-4H2,1-2H3;/q;+1/p-1/b7-5+; AITOFAVTGFDHHI-GZOLSCHFSA-M CHEMBL397560 506502 [Na+].CCN(CC)[N+](=N[O-])[O-] InChI=1S/C4H11N3O2.Na/c1-3-6(4-2)7(9)5-8;/h8H,3-4H2,1-2H3;/q;+1/p-1/b7-5-; AITOFAVTGFDHHI-YJOCEBFMSA-M CHEMBL1200960 774911 [Na+].CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)/c3occc3 InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9+;/t10-,14-;/m1./s1 URDOHUPGIOGTKV-KKVPMTEMSA-M CHEMBL1425907 949791 [Na+].CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)/c3occc3 InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/t10-,14-;/m1./s1 URDOHUPGIOGTKV-BWTUWSSMSA-M CHEMBL1563123 1087007 [Na+].[Na+].CCc1c(C)c2C=C3N4C(=Cc5c(C)c(CCC(=O)[O-])c6C7=C8N9C(=Cc1n2[Cu]49n56)C(=C8C(=O)C7C(=O)[O-])C)C(=C3C=C)C InChI=1S/C34H33N4O5.Cu.2Na/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;;;/h7,11-13,30H,1,8-10H2,2-6H3,(H5-,35,36,37,38,39,40,41,42,43);;;/q-1;+4;2*+1/p-5/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-;;; RPNOVDHETSKFQT-VUWKBHBHSA-I CHEMBL1869164 1309735 [Na+].[Na+].CCc1c(C)c2C=C3N4C(=Cc5c(C)c(CCC(=O)[O-])c6C7=C8N9C(=Cc1n2[Cu]49n56)C(=C8C(=O)C7C(=O)[O-])C)C(=C3C=C)C InChI=1S/C34H33N4O5.Cu.2Na/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;;;/h7,11-13,30H,1,8-10H2,2-6H3,(H5-,35,36,37,38,39,40,41,42,43);;;/q-1;+4;2*+1/p-5/b21-11-,22-12-,23-11+,24-13-,25-12-,26-13-,31-29+;;; RPNOVDHETSKFQT-AVJZPEKOSA-I CHEMBL1257080 806075 [Na+].[Na+].[Na+].Cc1nc(N=Nc2ccc(cc2)C(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17+;;; VCUDBCPCDKEAKO-GLCFPVLVSA-K CHEMBL1316080 839964 [Na+].[Na+].[Na+].Cc1nc(N=Nc2ccc(cc2)C(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17-;;; VCUDBCPCDKEAKO-IJRZPAASSA-K CHEMBL1256476 805463 [Na+].[Na+].[Na+].[Na+].Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4/b21-20+;;;; XHWIRFKQZFSILU-MKMLRUMESA-J CHEMBL1490919 1014803 [Na+].[Na+].[Na+].[Na+].Cc1nc(N=Nc2cc(c3cc(cc(c3c2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4/b21-20-;;;; XHWIRFKQZFSILU-GSYLNVQSSA-J CHEMBL1256743 805735 [Na+].[Na+].[Na+].[Na+].Cc1nc(N=Nc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-16+;;;; KURWUCJJNVPCHT-PGXCWKBOSA-J CHEMBL1473612 997496 [Na+].[Na+].[Na+].[Na+].Cc1nc(N=Nc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-16-;;;; KURWUCJJNVPCHT-OFKAHKJXSA-J CHEMBL1318708 842592 [Na+].[Na+].[Na+].[Na+].COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c4 InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37-,40-38-;;;; BPHHNXJPFPEJOF-MCOZZWBDSA-J CHEMBL296966 163889 [Na+].[Na+].[Na+].[Na+].COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c4 InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;; BPHHNXJPFPEJOF-GPTZEZBUSA-J CHEMBL478715 607563 [Na+].[O-]C(=O)C[C@@H]1CC[C@@H](OO1)[C@@H]2CC[C@H](CCCCCCCC\C=C/C=C/CCCC=C)O2 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PQIVNPSNBZBPKU-UJZWIBGLSA-N CHEMBL1503519 1027403 Nc1nc(cn1\N=C\c2ccccc2)c3ccccc3 InChI=1S/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19) WWRNHYJLVIXUEJ-UHFFFAOYSA-N CHEMBL598204 696658 Nc1nc(cn1\N=C\c2ccccc2)c3ccccc3 InChI=1S/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19)/b18-11+ WWRNHYJLVIXUEJ-WOJGMQOQSA-N CHEMBL1539108 1062992 Nc1nccnc1C(=O)N\N=C\c2occc2 InChI=1S/C10H9N5O2/c11-9-8(12-3-4-13-9)10(16)15-14-6-7-2-1-5-17-7/h1-6H,(H2,11,13)(H,15,16) WXWFKTCRHHDZGX-UHFFFAOYSA-N CHEMBL512387 571155 Nc1nccnc1C(=O)N\N=C\c2occc2 InChI=1S/C10H9N5O2/c11-9-8(12-3-4-13-9)10(16)15-14-6-7-2-1-5-17-7/h1-6H,(H2,11,13)(H,15,16)/b14-6+ WXWFKTCRHHDZGX-MKMNVTDBSA-N CHEMBL482465 600673 Nc1ncnc2c1ncn2C[C@H](CF)OCP(=O)(O)O InChI=1S/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)/t6-/m0/s1 BFZJTDBFUROXJA-LURJTMIESA-N CHEMBL519667 600672 Nc1ncnc2c1ncn2C[C@H](CF)OCP(=O)(O)O InChI=1S/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)/t6-/m1/s1 BFZJTDBFUROXJA-ZCFIWIBFSA-N CHEMBL555425 658217 Nc1ncnc2c1ncn2C[C@@H](O)CSCCO InChI=1S/C10H15N5O2S/c11-9-8-10(13-5-12-9)15(6-14-8)3-7(17)4-18-2-1-16/h5-7,16-17H,1-4H2,(H2,11,12,13)/t7-/m0/s1 FFHGPPAUHFYNQM-ZETCQYMHSA-N CHEMBL560770 658218 Nc1ncnc2c1ncn2C[C@@H](O)CSCCO InChI=1S/C10H15N5O2S/c11-9-8-10(13-5-12-9)15(6-14-8)3-7(17)4-18-2-1-16/h5-7,16-17H,1-4H2,(H2,11,12,13)/t7-/m1/s1 FFHGPPAUHFYNQM-SSDOTTSWSA-N CHEMBL562689 654658 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CSC[C@H]4CCCN4)[C@@H](O)[C@@H]3O InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9-,11-,12-,15-/m1/s1 KRSALZDJVWCEKY-NENBDWHOSA-N CHEMBL563782 666987 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CSC[C@H]4CCCN4)[C@@H](O)[C@@H]3O InChI=1S/C15H22N6O3S/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(24-15)5-25-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H2,16,18,19)/t8-,9+,11+,12+,15+/m0/s1 KRSALZDJVWCEKY-OPYVMVOTSA-N CHEMBL551100 663382 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CCNC4)[C@@H](O)[C@@H]3O InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8+,10+,11+,14+/m0/s1 OFJQITMYJIEZGC-TWBCTODHSA-N CHEMBL564052 665165 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CCNC4)[C@@H](O)[C@@H]3O InChI=1S/C14H20N6O3S/c15-12-9-13(18-5-17-12)20(6-19-9)14-11(22)10(21)8(23-14)4-24-7-1-2-16-3-7/h5-8,10-11,14,16,21-22H,1-4H2,(H2,15,17,18)/t7-,8-,10-,11-,14-/m1/s1 OFJQITMYJIEZGC-BAYCTPFLSA-N CHEMBL550440 661849 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CCN[C@H](C4)C(=O)O)[C@@H](O)[C@@H]3O InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8-,9+,11+,12+,15+/m0/s1 PPAKVYRRHNXOLG-TVDBPQCTSA-N CHEMBL551787 660023 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CCN[C@H](C4)C(=O)O)[C@@H](O)[C@@H]3O InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9-,11-,12-,15-/m1/s1 PPAKVYRRHNXOLG-CYZRSLADSA-N CHEMBL563888 665302 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CCN[C@H](C4)C(=O)O)[C@@H](O)[C@@H]3O InChI=1S/C16H22N6O5S/c17-13-10-14(20-5-19-13)22(6-21-10)15-12(24)11(23)9(27-15)4-28-7-1-2-18-8(3-7)16(25)26/h5-9,11-12,15,18,23-24H,1-4H2,(H,25,26)(H2,17,19,20)/t7-,8+,9+,11+,12+,15+/m0/s1 PPAKVYRRHNXOLG-IBCGMDAMSA-N CHEMBL557902 667127 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CN[C@H](C4)C(=O)O)[C@@H](O)[C@@H]3O InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7-,8+,10+,11+,14+/m0/s1 MEKRNVYIIASAEQ-YECHIGJVSA-N CHEMBL563230 663498 Nc1ncnc2c1ncn2[C@H]3O[C@@H](CS[C@@H]4CN[C@H](C4)C(=O)O)[C@@H](O)[C@@H]3O InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7+,8-,10-,11-,14-/m1/s1 MEKRNVYIIASAEQ-RZBSXSLJSA-N CHEMBL1254197 803658 Nc1nc(N)c(N=Nc2ccc(c(O)c2)[As](=O)(O)O)c(N)n1 InChI=1S/C10H12AsN7O4/c12-8-7(9(13)16-10(14)15-8)18-17-4-1-2-5(6(19)3-4)11(20,21)22/h1-3,19H,(H2,20,21,22)(H6,12,13,14,15,16) KDRNTLJSSMMJLN-UHFFFAOYSA-N CHEMBL1317510 841394 Nc1nc(N)c(N=Nc2ccc(c(O)c2)[As](=O)(O)O)c(N)n1 InChI=1S/C10H12AsN7O4/c12-8-7(9(13)16-10(14)15-8)18-17-4-1-2-5(6(19)3-4)11(20,21)22/h1-3,19H,(H2,20,21,22)(H6,12,13,14,15,16)/b18-17- KDRNTLJSSMMJLN-ZCXUNETKSA-N CHEMBL1814641 1269686 N=C1NC(=O)C(Cc2ccccc2)S1 InChI=1S/C10H10N2OS/c11-10-12-9(13)8(14-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13) ROFCBCGLJWSTNB-UHFFFAOYSA-N CHEMBL1823811 1273906 N=C1NC(=O)C(Cc2ccccc2)S1 InChI=1S/C10H10N2OS/c11-10-12-9(13)8(14-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13) ROFCBCGLJWSTNB-UHFFFAOYSA-N CHEMBL219724 470078 NC1=NC(=O)N(C[C@H](CO)OCP(=O)(O)O)C=N1 InChI=1S/C7H13N4O6P/c8-6-9-3-11(7(13)10-6)1-5(2-12)17-4-18(14,15)16/h3,5,12H,1-2,4H2,(H2,8,10,13)(H2,14,15,16)/t5-/m0/s1 JEYKGEGRFZIHCQ-YFKPBYRVSA-N CHEMBL374733 470105 NC1=NC(=O)N(C[C@H](CO)OCP(=O)(O)O)C=N1 InChI=1S/C7H13N4O6P/c8-6-9-3-11(7(13)10-6)1-5(2-12)17-4-18(14,15)16/h3,5,12H,1-2,4H2,(H2,8,10,13)(H2,14,15,16)/t5-/m1/s1 JEYKGEGRFZIHCQ-RXMQYKEDSA-N CHEMBL1401417 925301 Nc1n[nH]c(N)c1N=Nc2ccccc2 InChI=1S/C9H10N6/c10-8-7(9(11)15-14-8)13-12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,14,15) BLXRKDXUWQFGAW-UHFFFAOYSA-N CHEMBL384625 461525 Nc1n[nH]c(N)c1N=Nc2ccccc2 InChI=1S/C9H10N6/c10-8-7(9(11)15-14-8)13-12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,14,15)/b13-12+ BLXRKDXUWQFGAW-OUKQBFOZSA-N CHEMBL1823556 1273648 Nc1n[nH]c(N)c1N=Nc2ccc(O)cc2 InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12- AYZRKFOEZQBUEA-SEYXRHQNSA-N CHEMBL215205 461609 Nc1n[nH]c(N)c1N=Nc2ccc(O)cc2 InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+ AYZRKFOEZQBUEA-OUKQBFOZSA-N CHEMBL1525664 1049548 Nc1nnnn1\N=C\c2cc(Cl)cc(Cl)c2OCc3ccc(Cl)cc3Cl InChI=1S/C15H10Cl4N6O/c16-10-2-1-8(12(18)4-10)7-26-14-9(3-11(17)5-13(14)19)6-21-25-15(20)22-23-24-25/h1-6H,7H2,(H2,20,22,24) NIQVUGRQBIXLRJ-UHFFFAOYSA-N CHEMBL1874415 1314986 Nc1nnnn1\N=C\c2cc(Cl)cc(Cl)c2OCc3ccc(Cl)cc3Cl InChI=1S/C15H10Cl4N6O/c16-10-2-1-8(12(18)4-10)7-26-14-9(3-11(17)5-13(14)19)6-21-25-15(20)22-23-24-25/h1-6H,7H2,(H2,20,22,24)/b21-6+ NIQVUGRQBIXLRJ-AERZKKPOSA-N CHEMBL1538735 1062619 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccccc3Cl)c2CN4CCOCC4 InChI=1S/C17H18ClN9O3/c18-12-4-2-1-3-11(12)9-20-22-17(28)14-13(10-26-5-7-29-8-6-26)27(25-21-14)16-15(19)23-30-24-16/h1-4,9H,5-8,10H2,(H2,19,23)(H,22,28) QCPGDOTWXLJKAI-UHFFFAOYSA-N CHEMBL1871132 1311703 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccccc3Cl)c2CN4CCOCC4 InChI=1S/C17H18ClN9O3/c18-12-4-2-1-3-11(12)9-20-22-17(28)14-13(10-26-5-7-29-8-6-26)27(25-21-14)16-15(19)23-30-24-16/h1-4,9H,5-8,10H2,(H2,19,23)(H,22,28)/b20-9+ QCPGDOTWXLJKAI-AWQFTUOYSA-N CHEMBL1465248 989132 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccccc3F)c2c4cccs4 InChI=1S/C16H11FN8O2S/c17-10-5-2-1-4-9(10)8-19-21-16(26)12-13(11-6-3-7-28-11)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26) MWZHRSWMGHYMNE-UHFFFAOYSA-N CHEMBL1896181 1336752 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccccc3F)c2c4cccs4 InChI=1S/C16H11FN8O2S/c17-10-5-2-1-4-9(10)8-19-21-16(26)12-13(11-6-3-7-28-11)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-8+ MWZHRSWMGHYMNE-UFWORHAWSA-N CHEMBL1579078 1102962 Nc1nonc1n2nnc(C(=O)N\N=C\c3cccc(Cl)c3)c2CSc4ccc(Cl)cc4 InChI=1S/C19H14Cl2N8O2S/c20-12-4-6-14(7-5-12)32-10-15-16(24-28-29(15)18-17(22)26-31-27-18)19(30)25-23-9-11-2-1-3-13(21)8-11/h1-9H,10H2,(H2,22,26)(H,25,30) LDQXYWMYZSUTQV-UHFFFAOYSA-N CHEMBL1900830 1341401 Nc1nonc1n2nnc(C(=O)N\N=C\c3cccc(Cl)c3)c2CSc4ccc(Cl)cc4 InChI=1S/C19H14Cl2N8O2S/c20-12-4-6-14(7-5-12)32-10-15-16(24-28-29(15)18-17(22)26-31-27-18)19(30)25-23-9-11-2-1-3-13(21)8-11/h1-9H,10H2,(H2,22,26)(H,25,30)/b23-9+ LDQXYWMYZSUTQV-NUGSKGIGSA-N CHEMBL1386517 910401 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccc(OCc4ccc(F)cc4)cc3)c2COc5ccccc5 InChI=1S/C26H21FN8O4/c27-19-10-6-18(7-11-19)15-37-21-12-8-17(9-13-21)14-29-31-26(36)23-22(16-38-20-4-2-1-3-5-20)35(34-30-23)25-24(28)32-39-33-25/h1-14H,15-16H2,(H2,28,32)(H,31,36) ZXLIZQLAAJZZOT-UHFFFAOYSA-N CHEMBL1888628 1329199 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccc(OCc4ccc(F)cc4)cc3)c2COc5ccccc5 InChI=1S/C26H21FN8O4/c27-19-10-6-18(7-11-19)15-37-21-12-8-17(9-13-21)14-29-31-26(36)23-22(16-38-20-4-2-1-3-5-20)35(34-30-23)25-24(28)32-39-33-25/h1-14H,15-16H2,(H2,28,32)(H,31,36)/b29-14+ ZXLIZQLAAJZZOT-IPPBACCNSA-N CHEMBL1734682 1215413 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccncc3)c2CN4CCCCC4 InChI=1S/C17H20N10O2/c18-15-16(24-29-23-15)27-13(11-26-8-2-1-3-9-26)14(21-25-27)17(28)22-20-10-12-4-6-19-7-5-12/h4-7,10H,1-3,8-9,11H2,(H2,18,23)(H,22,28) NPRZEIPPEOHGJW-UHFFFAOYSA-N CHEMBL325353 285453 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccncc3)c2CN4CCCCC4 InChI=1S/C17H20N10O2/c18-15-16(24-29-23-15)27-13(11-26-8-2-1-3-9-26)14(21-25-27)17(28)22-20-10-12-4-6-19-7-5-12/h4-7,10H,1-3,8-9,11H2,(H2,18,23)(H,22,28)/b20-10+ NPRZEIPPEOHGJW-KEBDBYFISA-N CHEMBL287677 141838 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1 CLPFFLWZZBQMAO-CQSZACIVSA-N CHEMBL31215 142899 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1 CLPFFLWZZBQMAO-AWEZNQCLSA-N CHEMBL494128 577825 NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCC[C@@H]3C(=O)O InChI=1S/C25H32N6O6S/c26-11-10-22(32)29-18-7-4-8-19(15-18)38(36,37)30-20(14-16-5-3-6-17(13-16)23(27)28)24(33)31-12-2-1-9-21(31)25(34)35/h3-8,13,15,20-21,30H,1-2,9-12,14,26H2,(H3,27,28)(H,29,32)(H,34,35)/t20-,21+/m0/s1 KYJCNIIMJGJXRZ-LEWJYISDSA-N CHEMBL495010 578002 NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCC[C@@H]3C(=O)O InChI=1S/C25H32N6O6S/c26-11-10-22(32)29-18-7-4-8-19(15-18)38(36,37)30-20(14-16-5-3-6-17(13-16)23(27)28)24(33)31-12-2-1-9-21(31)25(34)35/h3-8,13,15,20-21,30H,1-2,9-12,14,26H2,(H3,27,28)(H,29,32)(H,34,35)/t20-,21-/m0/s1 KYJCNIIMJGJXRZ-SFTDATJTSA-N CHEMBL1358023 881907 NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20-/m0/s1 QLJOSZATCBCBDR-KLONBWLYSA-N CHEMBL291143 159721 NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1 QLJOSZATCBCBDR-DFKUFRTHSA-N CHEMBL551323 663989 N[C@H]1CC[C@H]2SC[C@@H](C#N)N2C1=O InChI=1S/C8H11N3OS/c9-3-5-4-13-7-2-1-6(10)8(12)11(5)7/h5-7H,1-2,4,10H2/t5-,6-,7+/m1/s1 YBMIIKPMBYMROG-QYNIQEEDSA-N CHEMBL87265 662295 N[C@H]1CC[C@H]2SC[C@@H](C#N)N2C1=O InChI=1S/C8H11N3OS/c9-3-5-4-13-7-2-1-6(10)8(12)11(5)7/h5-7H,1-2,4,10H2/t5-,6+,7+/m1/s1 YBMIIKPMBYMROG-VQVTYTSYSA-N CHEMBL494354 578104 N[C@@H]1CC[C@H](CC1)Nc2cncc(n2)c3cccc(\C=C\C(=O)O)c3 InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16- GPICQYUBSFLTRN-OIQFLZLASA-N CHEMBL494355 578105 N[C@@H]1CC[C@H](CC1)Nc2cncc(n2)c3cccc(\C=C\C(=O)O)c3 InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16+ GPICQYUBSFLTRN-CQTVFXNMSA-N CHEMBL598229 697087 N[C@H]1CCN(C1)c2ccc3[nH]nc(c3c2)S(=O)(=O)c4cccc5ccccc45 InChI=1S/C21H20N4O2S/c22-15-10-11-25(13-15)16-8-9-19-18(12-16)21(24-23-19)28(26,27)20-7-3-5-14-4-1-2-6-17(14)20/h1-9,12,15H,10-11,13,22H2,(H,23,24)/t15-/m0/s1 OPTAOWZLDMSBKX-HNNXBMFYSA-N CHEMBL604102 697088 N[C@H]1CCN(C1)c2ccc3[nH]nc(c3c2)S(=O)(=O)c4cccc5ccccc45 InChI=1S/C21H20N4O2S/c22-15-10-11-25(13-15)16-8-9-19-18(12-16)21(24-23-19)28(26,27)20-7-3-5-14-4-1-2-6-17(14)20/h1-9,12,15H,10-11,13,22H2,(H,23,24)/t15-/m1/s1 OPTAOWZLDMSBKX-OAHLLOKOSA-N CHEMBL1173271 751112 N[C@H]1CCN(C1)c2ncnc3[nH]cc(Cl)c23 InChI=1S/C10H12ClN5/c11-7-3-13-9-8(7)10(15-5-14-9)16-2-1-6(12)4-16/h3,5-6H,1-2,4,12H2,(H,13,14,15)/t6-/m0/s1 KJNBPCKVXWYSHP-LURJTMIESA-N CHEMBL1173272 751113 N[C@H]1CCN(C1)c2ncnc3[nH]cc(Cl)c23 InChI=1S/C10H12ClN5/c11-7-3-13-9-8(7)10(15-5-14-9)16-2-1-6(12)4-16/h3,5-6H,1-2,4,12H2,(H,13,14,15)/t6-/m1/s1 KJNBPCKVXWYSHP-ZCFIWIBFSA-N CHEMBL108821 279239 N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 PNUZDKCDAWUEGK-CYZMBNFOSA-N CHEMBL607108 709606 N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m1/s1 PNUZDKCDAWUEGK-WXHSDQCUSA-N CHEMBL607110 709608 N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13-/m0/s1 PNUZDKCDAWUEGK-UHTWSYAYSA-N CHEMBL607160 709609 N[C@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@H]5F)c4c3Cl)C(=O)O InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13-/m1/s1 PNUZDKCDAWUEGK-KGYLQXTDSA-N CHEMBL541684 655167 N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC1=O)C(c3ccccc3)c4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N InChI=1S/C52H69N15O11S2/c53-32-27-79-80-28-37(51(78)67-23-11-19-38(67)49(76)62-33(18-10-22-59-52(57)58)45(72)60-26-41(56)70)65-48(75)36(25-40(55)69)63-46(73)34(20-21-39(54)68)61-47(74)35(24-29-12-4-1-5-13-29)64-50(77)43(66-44(32)71)42(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,32-38,42-43H,10-11,18-28,53H2,(H2,54,68)(H2,55,69)(H2,56,70)(H,60,72)(H,61,74)(H,62,76)(H,63,73)(H,64,77)(H,65,75)(H,66,71)(H4,57,58,59)/t32-,33+,34-,35-,36-,37-,38-,43+/m0/s1 QWCLNIWZFMOXIL-KAHKYXGFSA-N CHEMBL555488 656873 N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC1=O)C(c3ccccc3)c4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N InChI=1S/C52H69N15O11S2/c53-32-27-79-80-28-37(51(78)67-23-11-19-38(67)49(76)62-33(18-10-22-59-52(57)58)45(72)60-26-41(56)70)65-48(75)36(25-40(55)69)63-46(73)34(20-21-39(54)68)61-47(74)35(24-29-12-4-1-5-13-29)64-50(77)43(66-44(32)71)42(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,32-38,42-43H,10-11,18-28,53H2,(H2,54,68)(H2,55,69)(H2,56,70)(H,60,72)(H,61,74)(H,62,76)(H,63,73)(H,64,77)(H,65,75)(H,66,71)(H4,57,58,59)/t32-,33-,34-,35-,36-,37-,38-,43+/m0/s1 QWCLNIWZFMOXIL-ZPYHCLEISA-N CHEMBL108438 279462 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1 XXPXQEQOAZMUDD-HOTGVXAUSA-N CHEMBL590275 697928 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16+/m0/s1 XXPXQEQOAZMUDD-JKSUJKDBSA-N CHEMBL590276 697929 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m1/s1 XXPXQEQOAZMUDD-HZPDHXFCSA-N CHEMBL592133 697372 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16+/m1/s1 XXPXQEQOAZMUDD-CVEARBPZSA-N CHEMBL1442851 966735 N[C@H]([C@@H]1C[C@H]1C(=O)O)C(=O)O InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3-,4-/m1/s1 GZOVEPYOCJWRFC-BXXZVTAOSA-N CHEMBL371622 420563 N[C@H]([C@@H]1C[C@H]1C(=O)O)C(=O)O InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3-,4?/m1/s1 GZOVEPYOCJWRFC-HERZVMAMSA-N CHEMBL563982 655320 N[C@@H](CNC(=O)c1cc2ccccc2[nH]1)C(=O)O InChI=1S/C12H13N3O3/c13-8(12(17)18)6-14-11(16)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,15H,6,13H2,(H,14,16)(H,17,18)/t8-/m1/s1 SEXPLBPIHNOLMH-MRVPVSSYSA-N CHEMBL564584 665877 N[C@@H](CNC(=O)c1cc2ccccc2[nH]1)C(=O)O InChI=1S/C12H13N3O3/c13-8(12(17)18)6-14-11(16)10-5-7-3-1-2-4-9(7)15-10/h1-5,8,15H,6,13H2,(H,14,16)(H,17,18)/t8-/m0/s1 SEXPLBPIHNOLMH-QMMMGPOBSA-N CHEMBL150055 348508 N[C@H](COc1ccccc1)c2ccccc2 InChI=1S/C14H15NO/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10,14H,11,15H2/t14-/m0/s1 VPMNXCAPTJKWHO-AWEZNQCLSA-N CHEMBL443041 347985 N[C@H](COc1ccccc1)c2ccccc2 InChI=1S/C14H15NO/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10,14H,11,15H2/t14-/m1/s1 VPMNXCAPTJKWHO-CQSZACIVSA-N CHEMBL151508 348761 N[C@H](COc1ccc(Cl)cc1)c2ccccc2 InChI=1S/C14H14ClNO/c15-12-6-8-13(9-7-12)17-10-14(16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1 FQAYHCZZIQWNJB-CQSZACIVSA-N CHEMBL357719 348790 N[C@H](COc1ccc(Cl)cc1)c2ccccc2 InChI=1S/C14H14ClNO/c15-12-6-8-13(9-7-12)17-10-14(16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m0/s1 FQAYHCZZIQWNJB-AWEZNQCLSA-N CHEMBL589329 697408 N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)c2ccccc2 InChI=1S/C17H19N3O2/c18-15(13-9-5-2-6-10-13)17(22)20-14(16(19)21)11-12-7-3-1-4-8-12/h1-10,14-15H,11,18H2,(H2,19,21)(H,20,22)/t14-,15+/m0/s1 VQZQYTKOFREFCL-LSDHHAIUSA-N CHEMBL605906 697407 N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)c2ccccc2 InChI=1S/C17H19N3O2/c18-15(13-9-5-2-6-10-13)17(22)20-14(16(19)21)11-12-7-3-1-4-8-12/h1-10,14-15H,11,18H2,(H2,19,21)(H,20,22)/t14-,15-/m0/s1 VQZQYTKOFREFCL-GJZGRUSLSA-N CHEMBL1190214 764164 NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 InChI=1S/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21)/b24-23+ NKCSZKQZGVWLRM-WCWDXBQESA-N CHEMBL1436467 960351 NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 InChI=1S/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21)/b24-23- NKCSZKQZGVWLRM-VHXPQNKSSA-N CHEMBL1713952 1194683 NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 InChI=1S/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21) NKCSZKQZGVWLRM-UHFFFAOYSA-N CHEMBL539993 654233 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NCC(=O)O)cc1.OC(=O)C(F)(F)F InChI=1S/C22H25N5O4S.C2HF3O2/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30;3-2(4,5)1(6)7/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30);(H,6,7)/t16-;/m0./s1 NKTJKVISRFDCFS-NTISSMGPSA-N CHEMBL549809 661284 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NCC(=O)O)cc1.OC(=O)C(F)(F)F InChI=1S/C22H25N5O4S.C2HF3O2/c23-21(24)15-7-5-14(6-8-15)11-26-19(28)9-10-27-17-3-1-2-4-18(17)32-13-16(22(27)31)25-12-20(29)30;3-2(4,5)1(6)7/h1-8,16,25H,9-13H2,(H3,23,24)(H,26,28)(H,29,30);(H,6,7)/t16-;/m1./s1 NKTJKVISRFDCFS-PKLMIRHRSA-N CHEMBL538970 654222 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NC(=O)CCC(=O)O)cc1.OC(=O)C(F)(F)F InChI=1S/C24H27N5O5S.C2HF3O2/c25-23(26)16-7-5-15(6-8-16)13-27-20(30)11-12-29-18-3-1-2-4-19(18)35-14-17(24(29)34)28-21(31)9-10-22(32)33;3-2(4,5)1(6)7/h1-8,17H,9-14H2,(H3,25,26)(H,27,30)(H,28,31)(H,32,33);(H,6,7)/t17-;/m1./s1 NZQPQNQGWUSMJK-UNTBIKODSA-N CHEMBL540172 657699 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NC(=O)CCC(=O)O)cc1.OC(=O)C(F)(F)F InChI=1S/C24H27N5O5S.C2HF3O2/c25-23(26)16-7-5-15(6-8-16)13-27-20(30)11-12-29-18-3-1-2-4-19(18)35-14-17(24(29)34)28-21(31)9-10-22(32)33;3-2(4,5)1(6)7/h1-8,17H,9-14H2,(H3,25,26)(H,27,30)(H,28,31)(H,32,33);(H,6,7)/t17-;/m0./s1 NZQPQNQGWUSMJK-LMOVPXPDSA-N CHEMBL540925 655985 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NS(=O)(=O)Cc4ccccc4)cc1.OC(=O)C(F)(F)F InChI=1S/C27H29N5O4S2.C2HF3O2/c28-26(29)21-12-10-19(11-13-21)16-30-25(33)14-15-32-23-8-4-5-9-24(23)37-17-22(27(32)34)31-38(35,36)18-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-13,22,31H,14-18H2,(H3,28,29)(H,30,33);(H,6,7)/t22-;/m1./s1 FKGDBTMNKZJMIZ-VZYDHVRKSA-N CHEMBL553644 659446 NC(=N)c1ccc(CNC(=O)CCN2C(=O)[C@H](CSc3ccccc23)NS(=O)(=O)Cc4ccccc4)cc1.OC(=O)C(F)(F)F InChI=1S/C27H29N5O4S2.C2HF3O2/c28-26(29)21-12-10-19(11-13-21)16-30-25(33)14-15-32-23-8-4-5-9-24(23)37-17-22(27(32)34)31-38(35,36)18-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-13,22,31H,14-18H2,(H3,28,29)(H,30,33);(H,6,7)/t22-;/m0./s1 FKGDBTMNKZJMIZ-FTBISJDPSA-N CHEMBL1623870 1146821 NC(=N)Nc1ccc2[nH]c3[C@@H]4Oc5c(O)ccc6C[C@H]7N(CC8CC8)CC[C@@]4(c56)[C@@]7(O)Cc3c2c1 InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27?/m1/s1 VLNHDKDBGWXJEE-NZCRITTJSA-N CHEMBL485832 547055 NC(=N)Nc1ccc2[nH]c3[C@@H]4Oc5c(O)ccc6C[C@H]7N(CC8CC8)CC[C@@]4(c56)[C@@]7(O)Cc3c2c1 InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1 VLNHDKDBGWXJEE-GYHUNEDQSA-N CHEMBL1708853 1189584 NC(=N)Nc1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C17H15N3/c18-17(19)20-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)14/h1-11H,(H4,18,19,20) BOGIJBDMOQJRFY-UHFFFAOYSA-N CHEMBL1887373 1327944 NC(=N)Nc1ccc(\C=C\2/C=Cc3ccccc23)cc1 InChI=1S/C17H15N3/c18-17(19)20-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)14/h1-11H,(H4,18,19,20)/b14-11+ BOGIJBDMOQJRFY-SDNWHVSQSA-N CHEMBL1180366 754316 NC(=N)Nc1ccc(OC(=O)c2ccc(cc2)N=Nc3ccccc3)cc1 InChI=1S/C20H17N5O2/c21-20(22)23-15-10-12-18(13-11-15)27-19(26)14-6-8-17(9-7-14)25-24-16-4-2-1-3-5-16/h1-13H,(H4,21,22,23)/b25-24+ IXMHYHXZICGYQS-OCOZRVBESA-N CHEMBL1180431 754381 NC(=N)Nc1ccc(OC(=O)c2ccc(cc2)N=Nc3ccccc3)cc1 InChI=1S/C20H17N5O2/c21-20(22)23-15-10-12-18(13-11-15)27-19(26)14-6-8-17(9-7-14)25-24-16-4-2-1-3-5-16/h1-13H,(H4,21,22,23)/b25-24- IXMHYHXZICGYQS-IZHYLOQSSA-N CHEMBL540460 660712 NC(=N)NCCCCNC(=O)[C@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc4c[nH]c5cc(Br)ccc45)C(=O)N1CCCCNC(=N)N InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32-/m1/s1 AFCHPUCHYPXZGZ-WHODAWOQSA-N CHEMBL552882 655478 NC(=N)NCCCCNC(=O)[C@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc4c[nH]c5cc(Br)ccc45)C(=O)N1CCCCNC(=N)N InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31-,32+/m1/s1 AFCHPUCHYPXZGZ-WBKIGWJKSA-N CHEMBL555030 660713 NC(=N)NCCCCNC(=O)[C@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc4c[nH]c5cc(Br)ccc45)C(=O)N1CCCCNC(=N)N InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32+/m1/s1 AFCHPUCHYPXZGZ-GWTOPCPNSA-N CHEMBL1183425 757375 NC(=N)N\N=C\c1ccccc1 InChI=1S/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)/b11-6+ WNPXUCYRKHVMAD-IZZDOVSWSA-N CHEMBL1536610 1060494 NC(=N)N\N=C\c1ccccc1 InChI=1S/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12) WNPXUCYRKHVMAD-UHFFFAOYSA-N CHEMBL1387993 911877 NC(=N)N\N=C\c1cccc(c1O)[N+](=O)[O-] InChI=1S/C8H9N5O3/c9-8(10)12-11-4-5-2-1-3-6(7(5)14)13(15)16/h1-4,14H,(H4,9,10,12) PCNNLOVIGMCHFN-UHFFFAOYSA-N CHEMBL1626797 1149688 NC(=N)N\N=C\c1cccc(c1O)[N+](=O)[O-] InChI=1S/C8H9N5O3/c9-8(10)12-11-4-5-2-1-3-6(7(5)14)13(15)16/h1-4,14H,(H4,9,10,12)/b11-4+ PCNNLOVIGMCHFN-NYYWCZLTSA-N CHEMBL1600805 1124689 NC(=N)N\N=C\c1ccc(Cl)c(Cl)c1 InChI=1S/C8H8Cl2N4/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14) QITKCQWRUKVTKJ-UHFFFAOYSA-N CHEMBL572531 673323 NC(=N)N\N=C\c1ccc(Cl)c(Cl)c1 InChI=1S/C8H8Cl2N4/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+ QITKCQWRUKVTKJ-YIXHJXPBSA-N CHEMBL1478990 1002874 NC(=N)N\N=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 InChI=1S/C15H14Cl2N4O/c16-12-4-3-11(14(17)7-12)9-22-13-5-1-10(2-6-13)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21) WDJCNXSMIWVYFP-UHFFFAOYSA-N CHEMBL591404 689561 NC(=N)N\N=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 InChI=1S/C15H14Cl2N4O/c16-12-4-3-11(14(17)7-12)9-22-13-5-1-10(2-6-13)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+ WDJCNXSMIWVYFP-DNTJNYDQSA-N CHEMBL1906998 1347584 NC(=N)N\N=C\c1ccnc2ccccc12 InChI=1S/C11H11N5/c12-11(13)16-15-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-7H,(H4,12,13,16) JNKWYJCBUQSJBN-UHFFFAOYSA-N CHEMBL34325 145679 NC(=N)N\N=C\c1ccnc2ccccc12 InChI=1S/C11H11N5/c12-11(13)16-15-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-7H,(H4,12,13,16)/b15-7+ JNKWYJCBUQSJBN-VIZOYTHASA-N CHEMBL208773 453717 NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc3c[nH]c4ccc(F)cc34)C5CCC5 InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)/t18-/m1/s1 PTXOOZZUDQZJHO-GOSISDBHSA-N CHEMBL208774 453718 NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc3c[nH]c4ccc(F)cc34)C5CCC5 InChI=1S/C25H27F2N3O2/c26-16-6-9-23-20(11-16)15(13-29-23)3-2-10-30(17-4-1-5-17)18-12-21-19(25(28)31)7-8-22(27)24(21)32-14-18/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)/t18-/m0/s1 PTXOOZZUDQZJHO-SFHVURJKSA-N CHEMBL1493707 1017591 NC(=O)\C(=C/c1ccncc1)\c2cccc3ccccc23 InChI=1S/C18H14N2O/c19-18(21)17(12-13-8-10-20-11-9-13)16-7-3-5-14-4-1-2-6-15(14)16/h1-12H,(H2,19,21)/b17-12- OZICVIHHJDBMNI-ATVHPVEESA-N CHEMBL1526164 1050048 NC(=O)\C(=C/c1ccncc1)\c2cccc3ccccc23 InChI=1S/C18H14N2O/c19-18(21)17(12-13-8-10-20-11-9-13)16-7-3-5-14-4-1-2-6-15(14)16/h1-12H,(H2,19,21) OZICVIHHJDBMNI-UHFFFAOYSA-N CHEMBL136344 325483 NC(=O)\C(=C\c1cc(O)c(O)c(O)c1)\C#N InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16)/b6-1+ IZDSLPGXLRWXIF-LZCJLJQNSA-N CHEMBL1550082 1073966 NC(=O)\C(=C\c1cc(O)c(O)c(O)c1)\C#N InChI=1S/C10H8N2O4/c11-4-6(10(12)16)1-5-2-7(13)9(15)8(14)3-5/h1-3,13-15H,(H2,12,16) IZDSLPGXLRWXIF-UHFFFAOYSA-N CHEMBL1506620 1030504 NC(=O)\C(=C\c1c[nH]c2ccccc12)\C#N InChI=1S/C12H9N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16) NLJUQIIPXVMEAA-UHFFFAOYSA-N CHEMBL66390 209134 NC(=O)\C(=C\c1c[nH]c2ccccc12)\C#N InChI=1S/C12H9N3O/c13-6-8(12(14)16)5-9-7-15-11-4-2-1-3-10(9)11/h1-5,7,15H,(H2,14,16)/b8-5+ NLJUQIIPXVMEAA-VMPITWQZSA-N CHEMBL538934 662238 NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)C(c4ccccc4)c5ccccc5 InChI=1S/C52H68N14O11S2/c53-39(67)21-20-34-46(72)62-36(27-40(54)68)48(74)64-37(51(77)66-24-11-19-38(66)49(75)61-33(18-10-23-58-52(56)57)45(71)59-28-41(55)69)29-79-78-25-22-42(70)65-44(43(31-14-6-2-7-15-31)32-16-8-3-9-17-32)50(76)63-35(47(73)60-34)26-30-12-4-1-5-13-30/h1-9,12-17,33-38,43-44H,10-11,18-29H2,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,73)(H,61,75)(H,62,72)(H,63,76)(H,64,74)(H,65,70)(H4,56,57,58)/t33-,34-,35-,36-,37-,38-,44+/m0/s1 HGNJZHKQNIASIY-MIKGUVKESA-N CHEMBL541246 665732 NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)C(c4ccccc4)c5ccccc5 InChI=1S/C52H68N14O11S2/c53-39(67)21-20-34-46(72)62-36(27-40(54)68)48(74)64-37(51(77)66-24-11-19-38(66)49(75)61-33(18-10-23-58-52(56)57)45(71)59-28-41(55)69)29-79-78-25-22-42(70)65-44(43(31-14-6-2-7-15-31)32-16-8-3-9-17-32)50(76)63-35(47(73)60-34)26-30-12-4-1-5-13-30/h1-9,12-17,33-38,43-44H,10-11,18-29H2,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,73)(H,61,75)(H,62,72)(H,63,76)(H,64,74)(H,65,70)(H4,56,57,58)/t33-,34+,35+,36+,37+,38+,44-/m1/s1 HGNJZHKQNIASIY-AWKBIXBLSA-N CHEMBL1627249 1150140 NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)C[S+]([O-])C[C@@H](NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC1=O)C(=O)N InChI=1S/C38H46N7O12PS/c39-31(46)19-29-35(50)42-27(18-23-8-11-24-6-2-3-7-25(24)16-23)34(49)43-30(33(40)48)20-59(56)21-32(47)41-28(17-22-9-12-26(13-10-22)57-58(53,54)55)36(51)45-38(37(52)44-29)14-4-1-5-15-38/h2-3,6-13,16,27-30H,1,4-5,14-15,17-21H2,(H2,39,46)(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H2,53,54,55)/t27-,28-,29-,30-,59+/m1/s1 DAQPYJWTQOPFTE-GCEYQMQLSA-N CHEMBL1627286 1150177 NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)C[S+]([O-])C[C@@H](NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC1=O)C(=O)N InChI=1S/C38H46N7O12PS/c39-31(46)19-29-35(50)42-27(18-23-8-11-24-6-2-3-7-25(24)16-23)34(49)43-30(33(40)48)20-59(56)21-32(47)41-28(17-22-9-12-26(13-10-22)57-58(53,54)55)36(51)45-38(37(52)44-29)14-4-1-5-15-38/h2-3,6-13,16,27-30H,1,4-5,14-15,17-21H2,(H2,39,46)(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)(H2,53,54,55)/t27-,28-,29-,30-,59-/m1/s1 DAQPYJWTQOPFTE-WIZCKABBSA-N CHEMBL1627267 1150158 NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)C[S+]([O-])C[C@@H](NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N InChI=1S/C36H45N8O12PS/c37-29(45)16-27-33(49)41-26(15-21-17-39-24-7-3-2-6-23(21)24)32(48)42-28(31(38)47)18-58(55)19-30(46)40-25(14-20-8-10-22(11-9-20)56-57(52,53)54)34(50)44-36(35(51)43-27)12-4-1-5-13-36/h2-3,6-11,17,25-28,39H,1,4-5,12-16,18-19H2,(H2,37,45)(H2,38,47)(H,40,46)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H2,52,53,54)/t25-,26-,27-,28-,58-/m1/s1 KTTGKKNCOFLFGY-DSACKZJQSA-N CHEMBL1627288 1150179 NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)C[S+]([O-])C[C@@H](NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N InChI=1S/C36H45N8O12PS/c37-29(45)16-27-33(49)41-26(15-21-17-39-24-7-3-2-6-23(21)24)32(48)42-28(31(38)47)18-58(55)19-30(46)40-25(14-20-8-10-22(11-9-20)56-57(52,53)54)34(50)44-36(35(51)43-27)12-4-1-5-13-36/h2-3,6-11,17,25-28,39H,1,4-5,12-16,18-19H2,(H2,37,45)(H2,38,47)(H,40,46)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H2,52,53,54)/t25-,26-,27-,28-,58+/m1/s1 KTTGKKNCOFLFGY-SVVIVGKKSA-N CHEMBL1197354 771304 NC(=O)C[n+]1cccc(\C=N\O)c1 InChI=1S/C8H9N3O2/c9-8(12)6-11-3-1-2-7(5-11)4-10-13/h1-5H,6H2,(H2-,9,12,13)/p+1/b10-4+ ATNMOTQBQHVJQU-ONNFQVAWSA-O CHEMBL1740076 1219127 NC(=O)C[n+]1cccc(\C=N\O)c1 InChI=1S/C8H9N3O2/c9-8(12)6-11-3-1-2-7(5-11)4-10-13/h1-5H,6H2,(H2-,9,12,13)/p+1 ATNMOTQBQHVJQU-UHFFFAOYSA-O CHEMBL1328273 852157 NC(=O)N\N=C\C1=C(Sc2nnnn2c3ccccc3)N=C4C=CC=CN4C1=O InChI=1S/C17H13N9O2S/c18-16(28)21-19-10-12-14(20-13-8-4-5-9-25(13)15(12)27)29-17-22-23-24-26(17)11-6-2-1-3-7-11/h1-10H,(H3,18,21,28) AQIVCURBYYRGPO-UHFFFAOYSA-N CHEMBL1870032 1310603 NC(=O)N\N=C\C1=C(Sc2nnnn2c3ccccc3)N=C4C=CC=CN4C1=O InChI=1S/C17H13N9O2S/c18-16(28)21-19-10-12-14(20-13-8-4-5-9-25(13)15(12)27)29-17-22-23-24-26(17)11-6-2-1-3-7-11/h1-10H,(H3,18,21,28)/b19-10+ AQIVCURBYYRGPO-VXLYETTFSA-N CHEMBL1603968 1127852 NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11) IAIWVQXQOWNYOU-UHFFFAOYSA-N CHEMBL869 170239 NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-] InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ IAIWVQXQOWNYOU-FPYGCLRLSA-N CHEMBL1541935 1065819 NC(=O)N\N=C\C=C\c1ccccc1 InChI=1S/C10H11N3O/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8? PZZOBYAGIHBRPI-MCOJTXNVSA-N CHEMBL74635 214630 NC(=O)N\N=C\C=C\c1ccccc1 InChI=1S/C10H11N3O/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8+ PZZOBYAGIHBRPI-HCFISPQYSA-N CHEMBL1871310 1311881 NC(=O)N\N=C\CCc1ccccc1 InChI=1S/C10H13N3O/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H3,11,13,14) PZXJVYVSIYGNKN-UHFFFAOYSA-N CHEMBL310308 214900 NC(=O)N\N=C\CCc1ccccc1 InChI=1S/C10H13N3O/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H3,11,13,14)/b12-8+ PZXJVYVSIYGNKN-XYOKQWHBSA-N CHEMBL1408526 932410 NC(=S)\C(=C/c1ccc(O)c(O)c1)\C#N InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15) ZGHQGWOETPXKLY-UHFFFAOYSA-N CHEMBL508329 584887 NC(=S)\C(=C/c1ccc(O)c(O)c1)\C#N InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3- ZGHQGWOETPXKLY-CLTKARDFSA-N CHEMBL1495416 1019300 NC(=S)N=Nc1c(O)[nH]c2ccccc12 InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15) PEYNLAQGUNUQLY-UHFFFAOYSA-N CHEMBL333137 293960 NC(=S)N=Nc1c(O)[nH]c2ccccc12 InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)/b13-12+ PEYNLAQGUNUQLY-OUKQBFOZSA-N CHEMBL119756 294031 NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12 InChI=1S/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+ RSUWLJIANWBTGS-BUHFOSPRSA-N CHEMBL1563490 1087374 NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12 InChI=1S/C9H7FN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16) RSUWLJIANWBTGS-UHFFFAOYSA-N CHEMBL1608661 1132545 N(\N=C\c1cccnc1)c2ccccn2 InChI=1S/C11H10N4/c1-2-7-13-11(5-1)15-14-9-10-4-3-6-12-8-10/h1-9H,(H,13,15) ZMTRKIYGCKYPTF-UHFFFAOYSA-N CHEMBL68997 209027 N(\N=C\c1cccnc1)c2ccccn2 InChI=1S/C11H10N4/c1-2-7-13-11(5-1)15-14-9-10-4-3-6-12-8-10/h1-9H,(H,13,15)/b14-9+ ZMTRKIYGCKYPTF-NTEUORMPSA-N CHEMBL1398319 922203 NS(=O)(=O)c1ccc(cc1)N=Nc2cccnc2O InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H,13,16)(H2,12,17,18)/b15-14- YMXPGZWXEOXPLM-PFONDFGASA-N CHEMBL487047 552894 NS(=O)(=O)c1ccc(cc1)N=Nc2cccnc2O InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H,13,16)(H2,12,17,18)/b15-14+ YMXPGZWXEOXPLM-CCEZHUSRSA-N CHEMBL1364972 888856 NS(=O)(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O InChI=1S/C13H11N3O5S/c14-22(20,21)10-4-1-8(2-5-10)15-16-9-3-6-12(17)11(7-9)13(18)19/h1-7,17H,(H,18,19)(H2,14,20,21)/b16-15- NBSRUZQXRUNPNY-NXVVXOECSA-N CHEMBL377353 456922 NS(=O)(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O InChI=1S/C13H11N3O5S/c14-22(20,21)10-4-1-8(2-5-10)15-16-9-3-6-12(17)11(7-9)13(18)19/h1-7,17H,(H,18,19)(H2,14,20,21)/b16-15+ NBSRUZQXRUNPNY-FOCLMDBBSA-N CHEMBL1476714 1000598 NS(=O)(=O)c1ccc(cc1)N=Nc2cnc(O)c(O)c2 InChI=1S/C11H10N4O4S/c12-20(18,19)9-3-1-7(2-4-9)14-15-8-5-10(16)11(17)13-6-8/h1-6,16H,(H,13,17)(H2,12,18,19)/b15-14- YAEIFDMGOZPQFZ-PFONDFGASA-N CHEMBL1522155 1046039 NS(=O)(=O)c1ccc(cc1)N=Nc2cnc(O)c(O)c2 InChI=1S/C11H10N4O4S/c12-20(18,19)9-3-1-7(2-4-9)14-15-8-5-10(16)11(17)13-6-8/h1-6,16H,(H,13,17)(H2,12,18,19) YAEIFDMGOZPQFZ-UHFFFAOYSA-N CHEMBL519423 552957 NS(=O)(=O)c1ccc(cc1)N=Nc2cnc(O)c(O)c2 InChI=1S/C11H10N4O4S/c12-20(18,19)9-3-1-7(2-4-9)14-15-8-5-10(16)11(17)13-6-8/h1-6,16H,(H,13,17)(H2,12,18,19)/b15-14+ YAEIFDMGOZPQFZ-CCEZHUSRSA-N CHEMBL1335615 859499 NS(=O)(=O)c1ccc(cc1)N=Nc2c(O)c(cc3ccccc23)C(=O)O InChI=1S/C17H13N3O5S/c18-26(24,25)12-7-5-11(6-8-12)19-20-15-13-4-2-1-3-10(13)9-14(16(15)21)17(22)23/h1-9,21H,(H,22,23)(H2,18,24,25) NBQJKNSAKITVLO-UHFFFAOYSA-N CHEMBL1741990 1220876 NS(=O)(=O)c1ccc(cc1)N=Nc2c(O)c(cc3ccccc23)C(=O)O InChI=1S/C17H13N3O5S/c18-26(24,25)12-7-5-11(6-8-12)19-20-15-13-4-2-1-3-10(13)9-14(16(15)21)17(22)23/h1-9,21H,(H,22,23)(H2,18,24,25)/b20-19- NBQJKNSAKITVLO-VXPUYCOJSA-N CHEMBL1532112 1055996 NS(=O)(=O)c1ccc(cc1)N=Nc2c(O)[nH]c3ccc(Br)cc23 InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,17,20H,(H2,16,21,22) IWDDMLCHUYBHHD-UHFFFAOYSA-N CHEMBL81961 236814 NS(=O)(=O)c1ccc(cc1)N=Nc2c(O)[nH]c3ccc(Br)cc23 InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,17,20H,(H2,16,21,22)/b19-18+ IWDDMLCHUYBHHD-VHEBQXMUSA-N CHEMBL1269954 809191 NS(=O)(=O)c1ccc(cc1)N=Nc2ncccc2O InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-11-10(16)2-1-7-13-11/h1-7,16H,(H2,12,17,18)/b15-14+ NXIPTBOTZGWDOZ-CCEZHUSRSA-N CHEMBL1565914 1089798 NS(=O)(=O)c1ccc(cc1)N=Nc2ncccc2O InChI=1S/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-11-10(16)2-1-7-13-11/h1-7,16H,(H2,12,17,18)/b15-14- NXIPTBOTZGWDOZ-PFONDFGASA-N CHEMBL1353434 877318 Oc1c(Br)cc(Br)cc1\C=N\c2cccc(NC(=O)c3occc3)c2 InChI=1S/C18H12Br2N2O3/c19-12-7-11(17(23)15(20)8-12)10-21-13-3-1-4-14(9-13)22-18(24)16-5-2-6-25-16/h1-10,23H,(H,22,24) IFMBFHZZIVZGTG-UHFFFAOYSA-N CHEMBL1870697 1311268 Oc1c(Br)cc(Br)cc1\C=N\c2cccc(NC(=O)c3occc3)c2 InChI=1S/C18H12Br2N2O3/c19-12-7-11(17(23)15(20)8-12)10-21-13-3-1-4-14(9-13)22-18(24)16-5-2-6-25-16/h1-10,23H,(H,22,24)/b21-10+ IFMBFHZZIVZGTG-UFFVCSGVSA-N CHEMBL1505380 1029264 Oc1c(Br)cc(cc1\C=N\Nc2nnnn2c3cccc4ccccc34)[N+](=O)[O-] InChI=1S/C18H12BrN7O3/c19-15-9-13(26(28)29)8-12(17(15)27)10-20-21-18-22-23-24-25(18)16-7-3-5-11-4-1-2-6-14(11)16/h1-10,27H,(H,21,22,24) PKCIVCICLRDWFO-UHFFFAOYSA-N CHEMBL1705092 1185823 Oc1c(Br)cc(cc1\C=N\Nc2nnnn2c3cccc4ccccc34)[N+](=O)[O-] InChI=1S/C18H12BrN7O3/c19-15-9-13(26(28)29)8-12(17(15)27)10-20-21-18-22-23-24-25(18)16-7-3-5-11-4-1-2-6-14(11)16/h1-10,27H,(H,21,22,24)/b20-10+ PKCIVCICLRDWFO-KEBDBYFISA-N CHEMBL1880739 1321310 Oc1c(Br)cc(\C=C\2/C(=O)Nc3ccc(I)cc23)cc1Br InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21) LMXYVLFTZRPNRV-UHFFFAOYSA-N CHEMBL72365 216377 Oc1c(Br)cc(\C=C\2/C(=O)Nc3ccc(I)cc23)cc1Br InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3- LMXYVLFTZRPNRV-KMKOMSMNSA-N CHEMBL1528360 1052244 Oc1c(Br)cc(\C=N\NC(=O)c2cccnc2)cc1Br InChI=1S/C13H9Br2N3O2/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(20)9-2-1-3-16-7-9/h1-7,19H,(H,18,20) HZJJUKVYCGGFJN-UHFFFAOYSA-N CHEMBL499562 576171 Oc1c(Br)cc(\C=N\NC(=O)c2cccnc2)cc1Br InChI=1S/C13H9Br2N3O2/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(20)9-2-1-3-16-7-9/h1-7,19H,(H,18,20)/b17-6+ HZJJUKVYCGGFJN-UBKPWBPPSA-N CHEMBL1543355 1067239 Oc1c(Br)cc(\C=N\NC(=O)c2cccnc2)c(O)c1Br InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21) PYVJEAZDEZTGIS-UHFFFAOYSA-N CHEMBL514988 576170 Oc1c(Br)cc(\C=N\NC(=O)c2cccnc2)c(O)c1Br InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+ PYVJEAZDEZTGIS-UBKPWBPPSA-N CHEMBL1448387 972271 Oc1cc2C[C@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 WZUVPPKBWHMQCE-CJNGLKHVSA-N CHEMBL1529966 1053850 Oc1cc2C[C@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16?/m1/s1 WZUVPPKBWHMQCE-JBZHPUCOSA-N CHEMBL1519464 1043348 Oc1cc2ccccc2cc1C(=O)N\N=C\c3oc(cc3)c4ccc(cc4)S(=O)(=O)Nc5ncccn5 InChI=1S/C26H19N5O5S/c32-23-15-19-5-2-1-4-18(19)14-22(23)25(33)30-29-16-20-8-11-24(36-20)17-6-9-21(10-7-17)37(34,35)31-26-27-12-3-13-28-26/h1-16,32H,(H,30,33)(H,27,28,31) RUMPAMJMDBPTGC-UHFFFAOYSA-N CHEMBL1699206 1179937 Oc1cc2ccccc2cc1C(=O)N\N=C\c3oc(cc3)c4ccc(cc4)S(=O)(=O)Nc5ncccn5 InChI=1S/C26H19N5O5S/c32-23-15-19-5-2-1-4-18(19)14-22(23)25(33)30-29-16-20-8-11-24(36-20)17-6-9-21(10-7-17)37(34,35)31-26-27-12-3-13-28-26/h1-16,32H,(H,30,33)(H,27,28,31)/b29-16+ RUMPAMJMDBPTGC-MUFRIFMGSA-N CHEMBL523080 622880 O=C1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H](N1)C6=O)c5c4)c3 InChI=1S/C27H21N5O3/c28-13-19-5-4-17-10-25(19)35-21-7-6-18-2-1-3-24(22(18)12-21)32-9-8-23(27(32)34)30-26(33)11-20-14-29-16-31(20)15-17/h1-7,10,12,14,16,23H,8-9,11,15H2,(H,30,33)/t23-/m0/s1 RBZQXEMPWMGPEK-QHCPKHFHSA-N CHEMBL524082 622881 O=C1Cc2cncn2Cc3ccc(C#N)c(Oc4ccc5cccc(N6CC[C@@H](N1)C6=O)c5c4)c3 InChI=1S/C27H21N5O3/c28-13-19-5-4-17-10-25(19)35-21-7-6-18-2-1-3-24(22(18)12-21)32-9-8-23(27(32)34)30-26(33)11-20-14-29-16-31(20)15-17/h1-7,10,12,14,16,23H,8-9,11,15H2,(H,30,33)/t23-/m1/s1 RBZQXEMPWMGPEK-HSZRJFAPSA-N CHEMBL175321 393753 Oc1ccc2\C(=C\3/C(=O)Nc4ccccc34)\CCc2c1 InChI=1S/C17H13NO2/c19-11-6-8-12-10(9-11)5-7-13(12)16-14-3-1-2-4-15(14)18-17(16)20/h1-4,6,8-9,19H,5,7H2,(H,18,20)/b16-13- VZCJCGYMMSXPBM-SSZFMOIBSA-N CHEMBL1886709 1327280 Oc1ccc2\C(=C\3/C(=O)Nc4ccccc34)\CCc2c1 InChI=1S/C17H13NO2/c19-11-6-8-12-10(9-11)5-7-13(12)16-14-3-1-2-4-15(14)18-17(16)20/h1-4,6,8-9,19H,5,7H2,(H,18,20) VZCJCGYMMSXPBM-UHFFFAOYSA-N CHEMBL1354834 878718 Oc1ccc2CC3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7c(C[C@@]36O)c8ccccc8n7Cc9ccccc9 InChI=1S/C33H32N2O3/c36-26-13-12-22-16-27-33(37)17-24-23-8-4-5-9-25(23)35(19-20-6-2-1-3-7-20)29(24)31-32(33,28(22)30(26)38-31)14-15-34(27)18-21-10-11-21/h1-9,12-13,21,27,31,36-37H,10-11,14-19H2/t27?,31-,32-,33?/m0/s1 PSPANKCQVWSVHM-JMCOBDPJSA-N CHEMBL375629 473787 Oc1ccc2CC3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7c(C[C@@]36O)c8ccccc8n7Cc9ccccc9 InChI=1S/C33H32N2O3/c36-26-13-12-22-16-27-33(37)17-24-23-8-4-5-9-25(23)35(19-20-6-2-1-3-7-20)29(24)31-32(33,28(22)30(26)38-31)14-15-34(27)18-21-10-11-21/h1-9,12-13,21,27,31,36-37H,10-11,14-19H2/t27?,31-,32-,33+/m0/s1 PSPANKCQVWSVHM-OSLYBJCVSA-N CHEMBL1621731 1144682 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25?,26?/m0/s1 WIYUZYBFCWCCQJ-UYRDQSBXSA-N CHEMBL291364 193375 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25?,26+/m0/s1 WIYUZYBFCWCCQJ-RFTKNZGOSA-N CHEMBL610004 709012 Oc1ccc2CC3N(CC4CC4)CC[C@]56[C@@H](Oc1c25)c7[nH]c8[C@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28?,35+,36+,37+,38+,39-,40-/m0/s1 APSUXPSYBJVPPS-VQKKPSAGSA-N CHEMBL610006 709014 Oc1ccc2CC3N(CC4CC4)CC[C@]56[C@@H](Oc1c25)c7[nH]c8[C@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28?,35+,36-,37+,38-,39-,40+/m0/s1 APSUXPSYBJVPPS-XGDMLYLRSA-N CHEMBL1473475 997359 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)c7oc8ccccc8c7C[C@@]36O InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20?,24-,25?,26+/m0/s1 ZHVWWEYETMPAMX-RFTKNZGOSA-N CHEMBL1619237 1142188 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)c7oc8ccccc8c7C[C@@]36O InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20?,24-,25?,26?/m0/s1 ZHVWWEYETMPAMX-UYRDQSBXSA-N CHEMBL1617657 1140608 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)C(=O)CC[C@@]36O InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15?,18-,19?,20?/m0/s1 DQCKKXVULJGBQN-RNBNBKNQSA-N CHEMBL20799 124793 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)C(=O)CC[C@@]36O InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15?,18-,19?,20+/m0/s1 DQCKKXVULJGBQN-FOCMDNRUSA-N CHEMBL1315753 839637 Oc1ccc2CC3N(CC=C)CC[C@@]45[C@H](Oc1c24)\C(=N\N=C\6/CC[C@@]7(O)C8Cc9ccc(O)c%10O[C@H]6[C@]7(CCN8CC=C)c9%10)\CC[C@@]35O InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27?,28?,33-,34-,35+,36+,37-,38-/m1/s1 AJPSBXJNFJCCBI-YPLOISPCSA-N CHEMBL1617670 1140621 Oc1ccc2CC3N(CC=C)CC[C@@]45[C@H](Oc1c24)\C(=N\N=C\6/CC[C@@]7(O)C8Cc9ccc(O)c%10O[C@H]6[C@]7(CCN8CC=C)c9%10)\CC[C@@]35O InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27?,28?,33-,34-,35+,36+,37?,38?/m1/s1 AJPSBXJNFJCCBI-HNCHAATESA-N CHEMBL1398463 922347 Oc1ccc2CC3N(CC=C)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14?,17-,18?,19+/m0/s1 UZHSEJADLWPNLE-IKVNQEAASA-N CHEMBL1555089 1078973 Oc1ccc2CC3N(CC=C)CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14?,17-,18?,19?/m0/s1 UZHSEJADLWPNLE-MGILIZQQSA-N CHEMBL1723033 1203764 Oc1ccc2ccccc2c1\C=N\NC(=O)c3ccc4OCOc4c3 InChI=1S/C19H14N2O4/c22-16-7-5-12-3-1-2-4-14(12)15(16)10-20-21-19(23)13-6-8-17-18(9-13)25-11-24-17/h1-10,22H,11H2,(H,21,23) XSVSVUSAFSGISL-UHFFFAOYSA-N CHEMBL483183 614464 Oc1ccc2ccccc2c1\C=N\NC(=O)c3ccc4OCOc4c3 InChI=1S/C19H14N2O4/c22-16-7-5-12-3-1-2-4-14(12)15(16)10-20-21-19(23)13-6-8-17-18(9-13)25-11-24-17/h1-10,22H,11H2,(H,21,23)/b20-10+ XSVSVUSAFSGISL-KEBDBYFISA-N CHEMBL1698529 1179260 Oc1ccc2ccccc2c1\C=N\NC(=O)c3ccncc3 InChI=1S/C17H13N3O2/c21-16-6-5-12-3-1-2-4-14(12)15(16)11-19-20-17(22)13-7-9-18-10-8-13/h1-11,21H,(H,20,22) WQSHHAVECQJKLX-UHFFFAOYSA-N CHEMBL390195 483749 Oc1ccc2ccccc2c1\C=N\NC(=O)c3ccncc3 InChI=1S/C17H13N3O2/c21-16-6-5-12-3-1-2-4-14(12)15(16)11-19-20-17(22)13-7-9-18-10-8-13/h1-11,21H,(H,20,22)/b19-11+ WQSHHAVECQJKLX-YBFXNURJSA-N CHEMBL1513643 1037527 Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O)(=O)O InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)/b22-21- GDHWAXDSTKHEAZ-DQRAZIAOSA-N CHEMBL459510 571241 Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O)(=O)O InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)/b22-21+ GDHWAXDSTKHEAZ-QURGRASLSA-N CHEMBL1253920 803378 Oc1ccc2ccccc2c1N=Nc3cccc4cc(ccc34)S(=O)(=O)O InChI=1S/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)18/h1-12,23H,(H,24,25,26)/b22-21+ COUYJSSQPKTVIQ-QURGRASLSA-N CHEMBL1314451 838335 Oc1ccc2ccccc2c1N=Nc3cccc4cc(ccc34)S(=O)(=O)O InChI=1S/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)18/h1-12,23H,(H,24,25,26)/b22-21- COUYJSSQPKTVIQ-DQRAZIAOSA-N CHEMBL1288459 814855 Oc1ccc2ccccc2c1N=Nc3ccc(F)cc3 InChI=1S/C16H11FN2O/c17-12-6-8-13(9-7-12)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,20H/b19-18+ IVVQQRFRRJBPRA-VHEBQXMUSA-N CHEMBL1327521 851405 Oc1ccc2ccccc2c1N=Nc3ccc(F)cc3 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InChI=1S/C23H29NO5/c25-16-4-3-14-9-18-23(26)6-5-17(28-12-15-11-27-15)21-22(23,19(14)20(16)29-21)7-8-24(18)10-13-1-2-13/h3-4,13,15,17-18,21,25-26H,1-2,5-12H2/t15-,17-,18-,21+,22+,23-/m1/s1 MRMVSXBCKQGIRC-LDYNJOKQSA-N CHEMBL80434 224235 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]56[C@H](Oc1c25)[C@@H](CC[C@@]36O)OC[C@@H]7CO7 InChI=1S/C23H29NO5/c25-16-4-3-14-9-18-23(26)6-5-17(28-12-15-11-27-15)21-22(23,19(14)20(16)29-21)7-8-24(18)10-13-1-2-13/h3-4,13,15,17-18,21,25-26H,1-2,5-12H2/t15-,17+,18+,21-,22-,23+/m0/s1 MRMVSXBCKQGIRC-HHWLIEDYSA-N CHEMBL610027 709080 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]56[C@H](Oc1c25)[C@@H](I)CC[C@@]36O InChI=1S/C20H24INO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15-,18+,19+,20-/m1/s1 XEXVJJBUTPOPFH-GNUVVZJLSA-N CHEMBL610281 709081 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]56[C@H](Oc1c25)[C@@H](I)CC[C@@]36O InChI=1S/C20H24INO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15+,18-,19-,20+/m0/s1 XEXVJJBUTPOPFH-LRLHPVAZSA-N CHEMBL1256836 805829 Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)\C(=N\NC(=O)c6ccccc6)\CC[C@@]35O InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1 AKXCFAYOTIEFOH-XTNAHFASSA-N CHEMBL1604299 1128183 Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)\C(=N\NC(=O)c6ccccc6)\CC[C@@]35O InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26?/m1/s1 AKXCFAYOTIEFOH-YUYCIDBGSA-N CHEMBL1080096 711415 OC1C(=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C1Br)Br InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2/t16-,18? PYSBSZHLMZJQFU-KCKOCUFDSA-N CHEMBL1087526 713936 OC1C(=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C1Br)Br InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2/t16?,18- PYSBSZHLMZJQFU-NREYKIJXSA-N CHEMBL447553 604912 OC1C(=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C1Br)Br InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2 PYSBSZHLMZJQFU-UHFFFAOYSA-N CHEMBL541454 660004 Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1 InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m1/s1 LJBQRRQTZUJWRC-SECBINFHSA-N CHEMBL560448 654768 Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1 InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1 LJBQRRQTZUJWRC-VIFPVBQESA-N CHEMBL1470626 994510 O=C1\C(=C/c2occc2)\CCC/C/1=C\c3occc3 InChI=1S/C16H14O3/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10-,13-11+ KWHQMDCQGGHVJP-PJABCKPXSA-N CHEMBL1732255 1212986 O=C1\C(=C/c2occc2)\CCC/C/1=C\c3occc3 InChI=1S/C16H14O3/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2 KWHQMDCQGGHVJP-UHFFFAOYSA-N CHEMBL1729815 1210546 Oc1ccc(Br)cc1\C=C\2/SC(=S)NC2=O InChI=1S/C10H6BrNO2S2/c11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8/h1-4,13H,(H,12,14,15) ARKQCBSGSQCIEZ-UHFFFAOYSA-N CHEMBL210039 447817 Oc1ccc(Br)cc1\C=C\2/SC(=S)NC2=O InChI=1S/C10H6BrNO2S2/c11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8/h1-4,13H,(H,12,14,15)/b8-4- ARKQCBSGSQCIEZ-YWEYNIOJSA-N CHEMBL1424082 947966 Oc1ccc(Br)cc1\C=N\Nc2ccccn2 InChI=1S/C12H10BrN3O/c13-10-4-5-11(17)9(7-10)8-15-16-12-3-1-2-6-14-12/h1-8,17H,(H,14,16) VQQMWAPCKOMOKF-UHFFFAOYSA-N CHEMBL86104 232103 Oc1ccc(Br)cc1\C=N\Nc2ccccn2 InChI=1S/C12H10BrN3O/c13-10-4-5-11(17)9(7-10)8-15-16-12-3-1-2-6-14-12/h1-8,17H,(H,14,16)/b15-8+ VQQMWAPCKOMOKF-OVCLIPMQSA-N CHEMBL1091556 722008 Oc1ccc(Br)cc1\C=N\NC(=O)c2ccccc2Cl InChI=1S/C14H10BrClN2O2/c15-10-5-6-13(19)9(7-10)8-17-18-14(20)11-3-1-2-4-12(11)16/h1-8,19H,(H,18,20)/b17-8+ ZBQGQODXTZYKLE-CAOOACKPSA-N CHEMBL1490335 1014219 Oc1ccc(Br)cc1\C=N\NC(=O)c2ccccc2Cl InChI=1S/C14H10BrClN2O2/c15-10-5-6-13(19)9(7-10)8-17-18-14(20)11-3-1-2-4-12(11)16/h1-8,19H,(H,18,20) ZBQGQODXTZYKLE-UHFFFAOYSA-N CHEMBL1362487 886371 Oc1ccc(Br)cc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10BrN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/h1-8,18H,(H,17,19) UFNBDHGHPMABQB-UHFFFAOYSA-N CHEMBL199405 434424 Oc1ccc(Br)cc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10BrN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/h1-8,18H,(H,17,19)/b16-8+ UFNBDHGHPMABQB-LZYBPNLTSA-N CHEMBL1404918 928802 Oc1c(cc(c2cccnc12)S(=O)(=O)O)N=Nc3ccc4cc(ccc4c3)S(=O)(=O)O InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21- XGMFVZOKHBRUTL-DQRAZIAOSA-N CHEMBL472004 550834 Oc1c(cc(c2cccnc12)S(=O)(=O)O)N=Nc3ccc4cc(ccc4c3)S(=O)(=O)O InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+ XGMFVZOKHBRUTL-QURGRASLSA-N CHEMBL1398022 921906 Oc1cc(cc2cc(c(N=Nc3cccc4ccccc34)c(O)c12)S(=O)(=O)O)S(=O)(=O)O InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21- NMBIMCYCRFBUAF-DQRAZIAOSA-N CHEMBL1644886 1159919 Oc1cc(cc2cc(c(N=Nc3cccc4ccccc34)c(O)c12)S(=O)(=O)O)S(=O)(=O)O InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+ NMBIMCYCRFBUAF-QURGRASLSA-N CHEMBL24417 133436 Oc1cccc2[C@H]3CCN(CC=C)[C@H]3CCc12 InChI=1S/C15H19NO/c1-2-9-16-10-8-12-11-4-3-5-15(17)13(11)6-7-14(12)16/h2-5,12,14,17H,1,6-10H2/t12-,14?/m1/s1 MHHLELSXRBTNRD-PUODRLBUSA-N CHEMBL566133 674564 Oc1cccc2[C@H]3CCN(CC=C)[C@H]3CCc12 InChI=1S/C15H19NO/c1-2-9-16-10-8-12-11-4-3-5-15(17)13(11)6-7-14(12)16/h2-5,12,14,17H,1,6-10H2/t12-,14+/m1/s1 MHHLELSXRBTNRD-OCCSQVGLSA-N CHEMBL150755 349585 Oc1ccccc1\C=C\C(=O)c2ccccc2O InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ KSHCTKZLHCSARH-MDZDMXLPSA-N CHEMBL1700548 1181279 Oc1ccccc1\C=C\C(=O)c2ccccc2O InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H KSHCTKZLHCSARH-UHFFFAOYSA-N CHEMBL1459900 983784 Oc1ccc(cc1\C=N\c2ccc(cc2)N3CCOCC3)N=Nc4cccc(Cl)c4 InChI=1S/C23H21ClN4O2/c24-18-2-1-3-20(15-18)26-27-21-6-9-23(29)17(14-21)16-25-19-4-7-22(8-5-19)28-10-12-30-13-11-28/h1-9,14-16,29H,10-13H2 UAGOWLXKRNEDAM-UHFFFAOYSA-N CHEMBL1721937 1202668 Oc1ccc(cc1\C=N\c2ccc(cc2)N3CCOCC3)N=Nc4cccc(Cl)c4 InChI=1S/C23H21ClN4O2/c24-18-2-1-3-20(15-18)26-27-21-6-9-23(29)17(14-21)16-25-19-4-7-22(8-5-19)28-10-12-30-13-11-28/h1-9,14-16,29H,10-13H2/b25-16+,27-26? UAGOWLXKRNEDAM-OBSYWNEWSA-N CHEMBL1163022 744553 Oc1ccccc1\C=N\CCCCCC\N=C\c2ccccc2O InChI=1S/C20H24N2O2/c23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24/h3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2/b21-15+,22-16+ DXVHKINVBJRBGQ-YHARCJFQSA-N CHEMBL1709638 1190369 Oc1ccccc1\C=N\CCCCCC\N=C\c2ccccc2O InChI=1S/C20H24N2O2/c23-19-11-5-3-9-17(19)15-21-13-7-1-2-8-14-22-16-18-10-4-6-12-20(18)24/h3-6,9-12,15-16,23-24H,1-2,7-8,13-14H2 DXVHKINVBJRBGQ-UHFFFAOYSA-N CHEMBL1334171 858055 Oc1ccccc1\C=N\CC\N=C\c2ccccc2O InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2 VEUMANXWQDHAJV-UHFFFAOYSA-N CHEMBL594100 694707 Oc1ccccc1\C=N\CC\N=C\c2ccccc2O InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+ VEUMANXWQDHAJV-JYFOCSDGSA-N CHEMBL1476264 1000148 Oc1ccc(cc1\C=N\Nc2ccc(Cl)nn2)[N+](=O)[O-] InChI=1S/C11H8ClN5O3/c12-10-3-4-11(16-14-10)15-13-6-7-5-8(17(19)20)1-2-9(7)18/h1-6,18H,(H,15,16)/b13-6+ RXUSEZZZIHWVMC-AWNIVKPZSA-N CHEMBL1587937 1111821 Oc1ccc(cc1\C=N\Nc2ccc(Cl)nn2)[N+](=O)[O-] InChI=1S/C11H8ClN5O3/c12-10-3-4-11(16-14-10)15-13-6-7-5-8(17(19)20)1-2-9(7)18/h1-6,18H,(H,15,16) RXUSEZZZIHWVMC-UHFFFAOYSA-N CHEMBL1579609 1103493 Oc1ccc(cc1\C=N\Nc2ncnc3c2cnn3c4ccccc4)[N+](=O)[O-] InChI=1S/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-11,26H,(H,19,20,23) RYUIJABLQNRBRV-UHFFFAOYSA-N CHEMBL1890591 1331162 Oc1ccc(cc1\C=N\Nc2ncnc3c2cnn3c4ccccc4)[N+](=O)[O-] InChI=1S/C18H13N7O3/c26-16-7-6-14(25(27)28)8-12(16)9-21-23-17-15-10-22-24(18(15)20-11-19-17)13-4-2-1-3-5-13/h1-11,26H,(H,19,20,23)/b21-9+ RYUIJABLQNRBRV-ZVBGSRNCSA-N CHEMBL1401336 925220 Oc1ccc(cc1\C=N\NC2=NS(=O)(=O)c3ccccc23)[N+](=O)[O-] InChI=1S/C14H10N4O5S/c19-12-6-5-10(18(20)21)7-9(12)8-15-16-14-11-3-1-2-4-13(11)24(22,23)17-14/h1-8,19H,(H,16,17) DSYKGVBDZZCIRI-UHFFFAOYSA-N CHEMBL1898074 1338645 Oc1ccc(cc1\C=N\NC2=NS(=O)(=O)c3ccccc23)[N+](=O)[O-] InChI=1S/C14H10N4O5S/c19-12-6-5-10(18(20)21)7-9(12)8-15-16-14-11-3-1-2-4-13(11)24(22,23)17-14/h1-8,19H,(H,16,17)/b15-8+ DSYKGVBDZZCIRI-OVCLIPMQSA-N CHEMBL1356297 880181 Oc1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18) VBIZUNYMJSPHBH-UHFFFAOYSA-N CHEMBL201761 434094 Oc1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+ VBIZUNYMJSPHBH-OQLLNIDSSA-N CHEMBL1322262 846146 Oc1ccc(cc1\C=N\NC(=O)c2ccncc2)[N+](=O)[O-] InChI=1S/C13H10N4O4/c18-12-2-1-11(17(20)21)7-10(12)8-15-16-13(19)9-3-5-14-6-4-9/h1-8,18H,(H,16,19) PIEWMLRJDLRRIA-UHFFFAOYSA-N CHEMBL199387 434246 Oc1ccc(cc1\C=N\NC(=O)c2ccncc2)[N+](=O)[O-] InChI=1S/C13H10N4O4/c18-12-2-1-11(17(20)21)7-10(12)8-15-16-13(19)9-3-5-14-6-4-9/h1-8,18H,(H,16,19)/b15-8+ PIEWMLRJDLRRIA-OVCLIPMQSA-N CHEMBL1428628 952512 Oc1ccccc1\C=N\NC(=O)CCCOc2ccc(Cl)cc2Cl InChI=1S/C17H16Cl2N2O3/c18-13-7-8-16(14(19)10-13)24-9-3-6-17(23)21-20-11-12-4-1-2-5-15(12)22/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,21,23) INTXPLVFGPOGKD-UHFFFAOYSA-N CHEMBL479368 567260 Oc1ccccc1\C=N\NC(=O)CCCOc2ccc(Cl)cc2Cl InChI=1S/C17H16Cl2N2O3/c18-13-7-8-16(14(19)10-13)24-9-3-6-17(23)21-20-11-12-4-1-2-5-15(12)22/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,21,23)/b20-11+ INTXPLVFGPOGKD-RGVLZGJSSA-N CHEMBL1886624 1327195 Oc1ccccc1\C=N\NC(=O)C(O)(c2ccccc2)c3ccccc3 InChI=1S/C21H18N2O3/c24-19-14-8-7-9-16(19)15-22-23-20(25)21(26,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15,24,26H,(H,23,25) GOCSMIDSQQKMKO-UHFFFAOYSA-N CHEMBL366532 389911 Oc1ccccc1\C=N\NC(=O)C(O)(c2ccccc2)c3ccccc3 InChI=1S/C21H18N2O3/c24-19-14-8-7-9-16(19)15-22-23-20(25)21(26,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15,24,26H,(H,23,25)/b22-15+ GOCSMIDSQQKMKO-PXLXIMEGSA-N CHEMBL1701602 1182333 Oc1ccccc1\C=N\NC(=O)C(=O)N\N=C\c2ccccc2O InChI=1S/C16H14N4O4/c21-13-7-3-1-5-11(13)9-17-19-15(23)16(24)20-18-10-12-6-2-4-8-14(12)22/h1-10,21-22H,(H,19,23)(H,20,24) PUMOTLVCXKMSQH-UHFFFAOYSA-N CHEMBL46666 171983 Oc1ccccc1\C=N\NC(=O)C(=O)N\N=C\c2ccccc2O InChI=1S/C16H14N4O4/c21-13-7-3-1-5-11(13)9-17-19-15(23)16(24)20-18-10-12-6-2-4-8-14(12)22/h1-10,21-22H,(H,19,23)(H,20,24)/b17-9+,18-10+ PUMOTLVCXKMSQH-BEQMOXJMSA-N CHEMBL1552068 1075952 Oc1ccccc1\C=N\NC(=O)CSc2ccc3ccccc3n2 InChI=1S/C18H15N3O2S/c22-16-8-4-2-6-14(16)11-19-21-17(23)12-24-18-10-9-13-5-1-3-7-15(13)20-18/h1-11,22H,12H2,(H,21,23) IMOZBXHHKQONOA-UHFFFAOYSA-N CHEMBL479765 567344 Oc1ccccc1\C=N\NC(=O)CSc2ccc3ccccc3n2 InChI=1S/C18H15N3O2S/c22-16-8-4-2-6-14(16)11-19-21-17(23)12-24-18-10-9-13-5-1-3-7-15(13)20-18/h1-11,22H,12H2,(H,21,23)/b19-11+ IMOZBXHHKQONOA-YBFXNURJSA-N CHEMBL1353651 877535 Oc1ccc(cc1\C=N\NC(=O)NC23CC4CC(CC(C4)C2)C3)[N+](=O)[O-] InChI=1S/C18H22N4O4/c23-16-2-1-15(22(25)26)6-14(16)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,23H,3-5,7-9H2,(H2,20,21,24) VSAKNCLRLXJDPA-UHFFFAOYSA-N CHEMBL1863606 1304177 Oc1ccc(cc1\C=N\NC(=O)NC23CC4CC(CC(C4)C2)C3)[N+](=O)[O-] InChI=1S/C18H22N4O4/c23-16-2-1-15(22(25)26)6-14(16)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,23H,3-5,7-9H2,(H2,20,21,24)/b19-10+ VSAKNCLRLXJDPA-VXLYETTFSA-N CHEMBL1867065 1307636 Oc1ccccc1C(=O)\C=C\c2ccccc2 InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H AETKQQBRKSELEL-UHFFFAOYSA-N CHEMBL32147 146436 Oc1ccccc1C(=O)\C=C\c2ccccc2 InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+ AETKQQBRKSELEL-ZHACJKMWSA-N CHEMBL1601681 1125565 Oc1ccc(cc1)C(=O)\C=C\c2ccccc2Cl InChI=1S/C15H11ClO2/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10,17H GTSKIPKSVPFFLB-UHFFFAOYSA-N CHEMBL269163 102740 Oc1ccc(cc1)C(=O)\C=C\c2ccccc2Cl InChI=1S/C15H11ClO2/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10,17H/b10-7+ GTSKIPKSVPFFLB-JXMROGBWSA-N CHEMBL1874920 1315491 Oc1ccccc1C(=O)\C=C\c2ccccn2 InChI=1S/C14H11NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,16H RKZYMHSZANCMPI-UHFFFAOYSA-N CHEMBL397027 491181 Oc1ccccc1C(=O)\C=C\c2ccccn2 InChI=1S/C14H11NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,16H/b9-8+ RKZYMHSZANCMPI-CMDGGOBGSA-N CHEMBL1088661 729510 Oc1ccccc1C(=O)N\N=C\c2ccccn2 InChI=1S/C13H11N3O2/c17-12-7-2-1-6-11(12)13(18)16-15-9-10-5-3-4-8-14-10/h1-9,17H,(H,16,18)/b15-9+ DLWUZZMMXCRNMJ-OQLLNIDSSA-N CHEMBL1426612 950496 Oc1ccccc1C(=O)N\N=C\c2ccccn2 InChI=1S/C13H11N3O2/c17-12-7-2-1-6-11(12)13(18)16-15-9-10-5-3-4-8-14-10/h1-9,17H,(H,16,18) DLWUZZMMXCRNMJ-UHFFFAOYSA-N CHEMBL1340817 864701 Oc1ccccc1C(=O)N\N=C\c2ccnc3ccccc23 InChI=1S/C17H13N3O2/c21-16-8-4-2-6-14(16)17(22)20-19-11-12-9-10-18-15-7-3-1-5-13(12)15/h1-11,21H,(H,20,22) ULFBABPETWHPDV-UHFFFAOYSA-N CHEMBL289764 155455 Oc1ccccc1C(=O)N\N=C\c2ccnc3ccccc23 InChI=1S/C17H13N3O2/c21-16-8-4-2-6-14(16)17(22)20-19-11-12-9-10-18-15-7-3-1-5-13(12)15/h1-11,21H,(H,20,22)/b19-11+ ULFBABPETWHPDV-YBFXNURJSA-N CHEMBL1309180 833064 Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17) YCWSUKQGVSGXJO-UHFFFAOYSA-N CHEMBL244888 489718 Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+ YCWSUKQGVSGXJO-NTUHNPAUSA-N CHEMBL1093246 723613 Oc1ccc(cc1)\N=C\c2ccc(O)c(O)c2 InChI=1S/C13H11NO3/c15-11-4-2-10(3-5-11)14-8-9-1-6-12(16)13(17)7-9/h1-8,15-17H/b14-8+ BPPUBTDIFQTARU-RIYZIHGNSA-N CHEMBL1379660 903544 Oc1ccc(cc1)\N=C\c2ccc(O)c(O)c2 InChI=1S/C13H11NO3/c15-11-4-2-10(3-5-11)14-8-9-1-6-12(16)13(17)7-9/h1-8,15-17H BPPUBTDIFQTARU-UHFFFAOYSA-N CHEMBL1543501 1067385 Oc1ccc(cc1)\N=C\c2ccc(s2)c3cccs3 InChI=1S/C15H11NOS2/c17-12-5-3-11(4-6-12)16-10-13-7-8-15(19-13)14-2-1-9-18-14/h1-10,17H UMPJRGAFFRSXRX-UHFFFAOYSA-N CHEMBL504791 554735 Oc1ccc(cc1)\N=C\c2ccc(s2)c3cccs3 InChI=1S/C15H11NOS2/c17-12-5-3-11(4-6-12)16-10-13-7-8-15(19-13)14-2-1-9-18-14/h1-10,17H/b16-10+ UMPJRGAFFRSXRX-MHWRWJLKSA-N CHEMBL1525953 1049837 Oc1ccc(cc1)N=Nc2ccccc2 InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H BEYOBVMPDRKTNR-UHFFFAOYSA-N CHEMBL79759 230009 Oc1ccc(cc1)N=Nc2ccccc2 InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+ BEYOBVMPDRKTNR-BUHFOSPRSA-N CHEMBL1363838 887722 Oc1ccc(cc1)N=Nc2ccc(cc2)[As](=O)(O)O InChI=1S/C12H11AsN2O4/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17,18)19/h1-8,16H,(H2,17,18,19) DJCIIHFJCDJYHI-UHFFFAOYSA-N CHEMBL1742120 1221006 Oc1ccc(cc1)N=Nc2ccc(cc2)[As](=O)(O)O InChI=1S/C12H11AsN2O4/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17,18)19/h1-8,16H,(H2,17,18,19)/b15-14- DJCIIHFJCDJYHI-PFONDFGASA-N CHEMBL1316021 839905 Oc1ccccc1N=Nc2ccccc2O InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+ JFEVWPNAOCPRHQ-BUHFOSPRSA-N CHEMBL1399543 923427 Oc1ccccc1N=Nc2ccccc2O InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H JFEVWPNAOCPRHQ-UHFFFAOYSA-N CHEMBL1315034 838918 Oc1ccc(cc1O)C(=O)N\N=C\c2c[nH]c3ccccc23 InChI=1S/C16H13N3O3/c20-14-6-5-10(7-15(14)21)16(22)19-18-9-11-8-17-13-4-2-1-3-12(11)13/h1-9,17,20-21H,(H,19,22) STAPAXUCCYVLOK-UHFFFAOYSA-N CHEMBL395590 507032 Oc1ccc(cc1O)C(=O)N\N=C\c2c[nH]c3ccccc23 InChI=1S/C16H13N3O3/c20-14-6-5-10(7-15(14)21)16(22)19-18-9-11-8-17-13-4-2-1-3-12(11)13/h1-9,17,20-21H,(H,19,22)/b18-9+ STAPAXUCCYVLOK-GIJQJNRQSA-N CHEMBL191476 417275 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1 InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1 ZJDMXAAEAVGGSK-ROUUACIJSA-N CHEMBL556683 667094 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1 InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18+/m0/s1 ZJDMXAAEAVGGSK-ZWKOTPCHSA-N CHEMBL1324279 848163 Oc1cccc(\C=N\c2c(nc3ccccn23)c4occc4)c1 InChI=1S/C18H13N3O2/c22-14-6-3-5-13(11-14)12-19-18-17(15-7-4-10-23-15)20-16-8-1-2-9-21(16)18/h1-12,22H XIGLYAHAKVWSOI-UHFFFAOYSA-N CHEMBL1524927 1048811 Oc1cccc(\C=N\c2c(nc3ccccn23)c4occc4)c1 InChI=1S/C18H13N3O2/c22-14-6-3-5-13(11-14)12-19-18-17(15-7-4-10-23-15)20-16-8-1-2-9-21(16)18/h1-12,22H/b19-12+ XIGLYAHAKVWSOI-XDHOZWIPSA-N CHEMBL1507003 1030887 Oc1cccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)c1 InChI=1S/C19H24N6O/c26-16-7-5-6-15(12-16)14-20-23-17-13-18(24-8-1-2-9-24)22-19(21-17)25-10-3-4-11-25/h5-7,12-14,26H,1-4,8-11H2,(H,21,22,23) ZAPOLWKWHTVJKA-UHFFFAOYSA-N CHEMBL1898479 1339050 Oc1cccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)c1 InChI=1S/C19H24N6O/c26-16-7-5-6-15(12-16)14-20-23-17-13-18(24-8-1-2-9-24)22-19(21-17)25-10-3-4-11-25/h5-7,12-14,26H,1-4,8-11H2,(H,21,22,23)/b20-14+ ZAPOLWKWHTVJKA-XSFVSMFZSA-N CHEMBL1529443 1053327 Oc1cccc(\C=N\Nc2cc(nc(n2)N3CCOCC3)N4CCOCC4)c1 InChI=1S/C19H24N6O3/c26-16-3-1-2-15(12-16)14-20-23-17-13-18(24-4-8-27-9-5-24)22-19(21-17)25-6-10-28-11-7-25/h1-3,12-14,26H,4-11H2,(H,21,22,23) FIURPTDRHKSEQS-UHFFFAOYSA-N CHEMBL1890161 1330732 Oc1cccc(\C=N\Nc2cc(nc(n2)N3CCOCC3)N4CCOCC4)c1 InChI=1S/C19H24N6O3/c26-16-3-1-2-15(12-16)14-20-23-17-13-18(24-4-8-27-9-5-24)22-19(21-17)25-6-10-28-11-7-25/h1-3,12-14,26H,4-11H2,(H,21,22,23)/b20-14+ FIURPTDRHKSEQS-XSFVSMFZSA-N CHEMBL1338306 862190 Oc1cccc(\C=N\N=C\2/C(=O)Nc3ccccc23)c1 InChI=1S/C15H11N3O2/c19-11-5-3-4-10(8-11)9-16-18-14-12-6-1-2-7-13(12)17-15(14)20/h1-9,19H,(H,17,18,20) PLESVMIYTJFJPE-UHFFFAOYSA-N CHEMBL611022 693754 Oc1cccc(\C=N\N=C\2/C(=O)Nc3ccccc23)c1 InChI=1S/C15H11N3O2/c19-11-5-3-4-10(8-11)9-16-18-14-12-6-1-2-7-13(12)17-15(14)20/h1-9,19H,(H,17,18,20)/b16-9+ PLESVMIYTJFJPE-CXUHLZMHSA-N CHEMBL1409115 932999 Oc1cccc(\C=N\N=C\c2cccc(O)c2O)c1O InChI=1S/C14H12N2O4/c17-11-5-1-3-9(13(11)19)7-15-16-8-10-4-2-6-12(18)14(10)20/h1-8,17-20H LRQXLWBMGFQQHO-UHFFFAOYSA-N CHEMBL66854 203604 Oc1cccc(\C=N\N=C\c2cccc(O)c2O)c1O InChI=1S/C14H12N2O4/c17-11-5-1-3-9(13(11)19)7-15-16-8-10-4-2-6-12(18)14(10)20/h1-8,17-20H/b15-7+,16-8+ LRQXLWBMGFQQHO-BGPOSVGRSA-N CHEMBL1865998 1306569 Oc1cccc(\C=N\NC(=O)c2ccccc2)c1O InChI=1S/C14H12N2O3/c17-12-8-4-7-11(13(12)18)9-15-16-14(19)10-5-2-1-3-6-10/h1-9,17-18H,(H,16,19) JZHNRNFHZBZDJV-UHFFFAOYSA-N CHEMBL203363 434096 Oc1cccc(\C=N\NC(=O)c2ccccc2)c1O InChI=1S/C14H12N2O3/c17-12-8-4-7-11(13(12)18)9-15-16-14(19)10-5-2-1-3-6-10/h1-9,17-18H,(H,16,19)/b15-9+ JZHNRNFHZBZDJV-OQLLNIDSSA-N CHEMBL1392357 916241 Oc1ccc(\C=N\C2CCCCC2)c(O)c1 InChI=1S/C13H17NO2/c15-12-7-6-10(13(16)8-12)9-14-11-4-2-1-3-5-11/h6-9,11,15-16H,1-5H2 UGMBMYJAUTUEJB-UHFFFAOYSA-N CHEMBL458164 618375 Oc1ccc(\C=N\C2CCCCC2)c(O)c1 InChI=1S/C13H17NO2/c15-12-7-6-10(13(16)8-12)9-14-11-4-2-1-3-5-11/h6-9,11,15-16H,1-5H2/b14-9+ UGMBMYJAUTUEJB-NTEUORMPSA-N CHEMBL1814637 1269682 Oc1cccc(NC(=O)\C=C/2\SC(=O)NC2=O)c1 InChI=1S/C11H8N2O4S/c14-7-3-1-2-6(4-7)12-9(15)5-8-10(16)13-11(17)18-8/h1-5,14H,(H,12,15)(H,13,16,17)/b8-5+ LNNAUULOSPUWQC-VMPITWQZSA-N CHEMBL1823815 1273910 Oc1cccc(NC(=O)\C=C/2\SC(=O)NC2=O)c1 InChI=1S/C11H8N2O4S/c14-7-3-1-2-6(4-7)12-9(15)5-8-10(16)13-11(17)18-8/h1-5,14H,(H,12,15)(H,13,16,17)/b8-5+ LNNAUULOSPUWQC-VMPITWQZSA-N CHEMBL1386353 910237 Oc1ccc(\C=N\Nc2ccccc2)cc1 InChI=1S/C13H12N2O/c16-13-8-6-11(7-9-13)10-14-15-12-4-2-1-3-5-12/h1-10,15-16H YHAWESUIYFBDOI-UHFFFAOYSA-N CHEMBL224032 472055 Oc1ccc(\C=N\Nc2ccccc2)cc1 InChI=1S/C13H12N2O/c16-13-8-6-11(7-9-13)10-14-15-12-4-2-1-3-5-12/h1-10,15-16H/b14-10+ YHAWESUIYFBDOI-GXDHUFHOSA-N CHEMBL1724732 1205463 Oc1ccc(\C=N\Nc2ccccn2)c(O)c1 InChI=1S/C12H11N3O2/c16-10-5-4-9(11(17)7-10)8-14-15-12-3-1-2-6-13-12/h1-8,16-17H,(H,13,15) NBSWRIBXGWRHMO-UHFFFAOYSA-N CHEMBL440306 208437 Oc1ccc(\C=N\Nc2ccccn2)c(O)c1 InChI=1S/C12H11N3O2/c16-10-5-4-9(11(17)7-10)8-14-15-12-3-1-2-6-13-12/h1-8,16-17H,(H,13,15)/b14-8+ NBSWRIBXGWRHMO-RIYZIHGNSA-N CHEMBL1577142 1101026 Oc1ccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)cc1 InChI=1S/C19H24N6O/c26-16-7-5-15(6-8-16)14-20-23-17-13-18(24-9-1-2-10-24)22-19(21-17)25-11-3-4-12-25/h5-8,13-14,26H,1-4,9-12H2,(H,21,22,23) PSFGEHOWPXFVCJ-UHFFFAOYSA-N CHEMBL1864348 1304919 Oc1ccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)cc1 InChI=1S/C19H24N6O/c26-16-7-5-15(6-8-16)14-20-23-17-13-18(24-9-1-2-10-24)22-19(21-17)25-11-3-4-12-25/h5-8,13-14,26H,1-4,9-12H2,(H,21,22,23)/b20-14+ PSFGEHOWPXFVCJ-XSFVSMFZSA-N CHEMBL1540647 1064531 Oc1ccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)cc1O InChI=1S/C19H24N6O2/c26-15-6-5-14(11-16(15)27)13-20-23-17-12-18(24-7-1-2-8-24)22-19(21-17)25-9-3-4-10-25/h5-6,11-13,26-27H,1-4,7-10H2,(H,21,22,23) NTXCGRMMYZSAGT-UHFFFAOYSA-N CHEMBL1872457 1313028 Oc1ccc(\C=N\Nc2cc(nc(n2)N3CCCC3)N4CCCC4)cc1O InChI=1S/C19H24N6O2/c26-15-6-5-14(11-16(15)27)13-20-23-17-12-18(24-7-1-2-8-24)22-19(21-17)25-9-3-4-10-25/h5-6,11-13,26-27H,1-4,7-10H2,(H,21,22,23)/b20-13+ NTXCGRMMYZSAGT-DEDYPNTBSA-N CHEMBL1419813 943697 Oc1ccc(\C=N\N=C\2/C(=O)Nc3ccccc23)cc1O InChI=1S/C15H11N3O3/c19-12-6-5-9(7-13(12)20)8-16-18-14-10-3-1-2-4-11(10)17-15(14)21/h1-8,19-20H,(H,17,18,21) HDMQKADUFHATFZ-UHFFFAOYSA-N CHEMBL607979 693673 Oc1ccc(\C=N\N=C\2/C(=O)Nc3ccccc23)cc1O InChI=1S/C15H11N3O3/c19-12-6-5-9(7-13(12)20)8-16-18-14-10-3-1-2-4-11(10)17-15(14)21/h1-8,19-20H,(H,17,18,21)/b16-8+ HDMQKADUFHATFZ-LZYBPNLTSA-N CHEMBL122330 301809 Oc1ccc(\C=N\NC(=O)CNS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c(O)c1 InChI=1S/C15H14N4O7S/c20-12-4-1-10(14(21)7-12)8-16-18-15(22)9-17-27(25,26)13-5-2-11(3-6-13)19(23)24/h1-8,17,20-21H,9H2,(H,18,22)/b16-8+ RYVMITALXNUJBX-LZYBPNLTSA-N CHEMBL1332424 856308 Oc1ccc(\C=N\NC(=O)CNS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c(O)c1 InChI=1S/C15H14N4O7S/c20-12-4-1-10(14(21)7-12)8-16-18-15(22)9-17-27(25,26)13-5-2-11(3-6-13)19(23)24/h1-8,17,20-21H,9H2,(H,18,22) RYVMITALXNUJBX-UHFFFAOYSA-N CHEMBL426123 442014 O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1 UEJJHQNACJXSKW-VIFPVBQESA-N CHEMBL558551 661831 O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1 UEJJHQNACJXSKW-SECBINFHSA-N CHEMBL1735454 1216185 Oc1ccc(N=Nc2c(O)cc(c3ccccc23)S(=O)(=O)O)c(O)c1 InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24) JQBUVPRAKRZKRZ-UHFFFAOYSA-N CHEMBL363296 413983 Oc1ccc(N=Nc2c(O)cc(c3ccccc23)S(=O)(=O)O)c(O)c1 InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)/b18-17+ JQBUVPRAKRZKRZ-ISLYRVAYSA-N CHEMBL1525707 1049591 Oc1ccc(O)c(\C=C\NC=O)c1 InChI=1S/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11) SIHZWGODIRRSRA-UHFFFAOYSA-N CHEMBL47986 169326 Oc1ccc(O)c(\C=C\NC=O)c1 InChI=1S/C9H9NO3/c11-6-10-4-3-7-5-8(12)1-2-9(7)13/h1-6,12-13H,(H,10,11)/b4-3+ SIHZWGODIRRSRA-ONEGZZNKSA-N CHEMBL1170903 749823 Oc1cc(F)ccc1c2cc(c3cccc(NC(=O)C[C@H]4CCCN4)c3)c(C#N)c(NC(=O)c5occc5)n2 InChI=1S/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m0/s1 RSYNYLIYCFUNTG-IBGZPJMESA-N CHEMBL1170904 749824 Oc1cc(F)ccc1c2cc(c3cccc(NC(=O)C[C@H]4CCCN4)c3)c(C#N)c(NC(=O)c5occc5)n2 InChI=1S/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m1/s1 RSYNYLIYCFUNTG-LJQANCHMSA-N CHEMBL1608322 1132206 OC1=C\C(=N/c2ccc(O)cc2)\C(=O)c3ccccc13 InChI=1S/C16H11NO3/c18-11-7-5-10(6-8-11)17-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18-19H IVACPRKQWLVKLQ-UHFFFAOYSA-N CHEMBL371160 421539 OC1=C\C(=N/c2ccc(O)cc2)\C(=O)c3ccccc13 InChI=1S/C16H11NO3/c18-11-7-5-10(6-8-11)17-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18-19H/b17-14+ IVACPRKQWLVKLQ-SAPNQHFASA-N CHEMBL1736254 1216985 OC1=C\C(=N/CCc2cc(Br)c(O)c(Br)c2)\C(=O)c3ncccc13 InChI=1S/C17H12Br2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,22-23H,3,5H2 VTOWHMMNCQGARC-UHFFFAOYSA-N CHEMBL336095 315566 OC1=C\C(=N/CCc2cc(Br)c(O)c(Br)c2)\C(=O)c3ncccc13 InChI=1S/C17H12Br2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,22-23H,3,5H2/b20-13+ VTOWHMMNCQGARC-DEDYPNTBSA-N CHEMBL498260 622970 O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CCN2)ccc5C#N)cc34 InChI=1S/C27H23N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-7,12-13,15,17,24,30H,8-11,16H2/t24-/m1/s1 OBXLXUGOZZWQOW-XMMPIXPASA-N CHEMBL55826 184545 O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CCN2)ccc5C#N)cc34 InChI=1S/C27H23N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-7,12-13,15,17,24,30H,8-11,16H2/t24-/m0/s1 OBXLXUGOZZWQOW-DEOSSOPVSA-N CHEMBL496879 622878 O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1 USPFJPDEADLGIG-HSZRJFAPSA-N CHEMBL53821 180649 O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m0/s1 USPFJPDEADLGIG-QHCPKHFHSA-N CHEMBL502560 622675 O=C1[C@@H]2CCN1Cc3cccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)c3 InChI=1S/C23H21N5O2/c24-10-18-5-4-17-9-22(18)30-20-3-1-2-16(8-20)13-27-7-6-21(23(27)29)26-12-19-11-25-15-28(19)14-17/h1-5,8-9,11,15,21,26H,6-7,12-14H2/t21-/m1/s1 PCMOPVSFMUOUFR-OAQYLSRUSA-N CHEMBL524909 622676 O=C1[C@@H]2CCN1Cc3cccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)c3 InChI=1S/C23H21N5O2/c24-10-18-5-4-17-9-22(18)30-20-3-1-2-16(8-20)13-27-7-6-21(23(27)29)26-12-19-11-25-15-28(19)14-17/h1-5,8-9,11,15,21,26H,6-7,12-14H2/t21-/m0/s1 PCMOPVSFMUOUFR-NRFANRHFSA-N CHEMBL498101 623036 O=C1[C@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23+/m0/s1 DFXJFEAHWLUMQK-XZOQPEGZSA-N CHEMBL523570 623101 O=C1[C@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23-/m0/s1 DFXJFEAHWLUMQK-GOTSBHOMSA-N CHEMBL526466 623035 O=C1[C@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23-/m1/s1 DFXJFEAHWLUMQK-DHIUTWEWSA-N CHEMBL526656 623037 O=C1[C@H]2CCN1[C@H]3CCc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23+/m1/s1 DFXJFEAHWLUMQK-PKTZIBPZSA-N CHEMBL465417 623175 O=C1[C@H]2CCN1[C@H]3CCOc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22+/m0/s1 OBKQMZCTGOCMFK-FCHUYYIVSA-N CHEMBL516874 623174 O=C1[C@H]2CCN1[C@H]3CCOc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 InChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22-/m1/s1 OBKQMZCTGOCMFK-FGZHOGPDSA-N CHEMBL1869893 1310464 O=C1[C@H](Cc2ccccc2)NC\C=C/C[C@H](N1Cc3ccccc3)c4occc4 InChI=1S/C25H26N2O2/c28-25-22(18-20-10-3-1-4-11-20)26-16-8-7-14-23(24-15-9-17-29-24)27(25)19-21-12-5-2-6-13-21/h1-13,15,17,22-23,26H,14,16,18-19H2/t22-,23-/m0/s1 FEOKNKSGMNNDFL-GOTSBHOMSA-N CHEMBL1887917 1328488 O=C1[C@H](Cc2ccccc2)NC\C=C/C[C@H](N1Cc3ccccc3)c4occc4 InChI=1S/C25H26N2O2/c28-25-22(18-20-10-3-1-4-11-20)26-16-8-7-14-23(24-15-9-17-29-24)27(25)19-21-12-5-2-6-13-21/h1-13,15,17,22-23,26H,14,16,18-19H2/b8-7-/t22-,23-/m0/s1 FEOKNKSGMNNDFL-CHXUTICSSA-N CHEMBL100579 263160 O=C1[C@@H](CCN1Cc2ccccc2)NCc3cncn3Cc4ccc(cc4)C#N InChI=1S/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2/t22-/m1/s1 MRONYHYWJWVKKK-JOCHJYFZSA-N CHEMBL316502 263310 O=C1[C@@H](CCN1Cc2ccccc2)NCc3cncn3Cc4ccc(cc4)C#N InChI=1S/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2/t22-/m0/s1 MRONYHYWJWVKKK-QFIPXVFZSA-N CHEMBL581458 688353 O=C1CN(CCc2c[nH]c3ccccc23)C(=O)[C@@H]4Cc5c([nH]c6ccccc56)C(CCc7ccccc7)N14 InChI=1S/C32H30N4O2/c37-30-20-35(17-16-22-19-33-26-12-6-4-10-23(22)26)32(38)29-18-25-24-11-5-7-13-27(24)34-31(25)28(36(29)30)15-14-21-8-2-1-3-9-21/h1-13,19,28-29,33-34H,14-18,20H2/t28?,29-/m1/s1 SJIJOJPYDSTCOO-YPJJGMIRSA-N CHEMBL584033 684099 O=C1CN(CCc2c[nH]c3ccccc23)C(=O)[C@@H]4Cc5c([nH]c6ccccc56)C(CCc7ccccc7)N14 InChI=1S/C32H30N4O2/c37-30-20-35(17-16-22-19-33-26-12-6-4-10-23(22)26)32(38)29-18-25-24-11-5-7-13-27(24)34-31(25)28(36(29)30)15-14-21-8-2-1-3-9-21/h1-13,19,28-29,33-34H,14-18,20H2/t28?,29-/m0/s1 SJIJOJPYDSTCOO-XIJSCUBXSA-N CHEMBL1231671 794021 OC1C(O)C(O)C(O)C(O)C1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 CDAISMWEOUEBRE-LKPKBOIGSA-N CHEMBL279736 130715 OC1C(O)C(O)C(O)C(O)C1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N CHEMBL1796936 1259990 O=C1N(CCc2ccccc2)COc3cc4C(=O)N5CCCC5Oc4cc13 InChI=1S/C21H20N2O4/c24-20-15-12-18-16(21(25)23-9-4-7-19(23)27-18)11-17(15)26-13-22(20)10-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,19H,4,7-10,13H2 GZKRPPGNBYRVCD-UHFFFAOYSA-N CHEMBL1835393 1279447 O=C1N(CCc2ccccc2)COc3cc4C(=O)N5CCCC5Oc4cc13 InChI=1S/C21H20N2O4/c24-20-15-12-18-16(21(25)23-9-4-7-19(23)27-18)11-17(15)26-13-22(20)10-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,19H,4,7-10,13H2 GZKRPPGNBYRVCD-UHFFFAOYSA-N CHEMBL1361304 885188 O=C1NC(=O)\C(=C/c2ccc(\C=C\3/NC(=O)NC3=O)cc2)\N1 InChI=1S/C14H10N4O4/c19-11-9(15-13(21)17-11)5-7-1-2-8(4-3-7)6-10-12(20)18-14(22)16-10/h1-6H,(H2,15,17,19,21)(H2,16,18,20,22) GZMJNPDFTRZZQJ-UHFFFAOYSA-N CHEMBL1630458 1152570 O=C1NC(=O)\C(=C/c2ccc(\C=C\3/NC(=O)NC3=O)cc2)\N1 InChI=1S/C14H10N4O4/c19-11-9(15-13(21)17-11)5-7-1-2-8(4-3-7)6-10-12(20)18-14(22)16-10/h1-6H,(H2,15,17,19,21)(H2,16,18,20,22)/b9-5-,10-6+ GZMJNPDFTRZZQJ-VTBWALSUSA-N CHEMBL1814642 1269687 O=C1NC(=O)\C(=C/c2ccncc2)\S1 InChI=1S/C9H6N2O2S/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5+ SNBCHQYHZKXQQY-FNORWQNLSA-N CHEMBL1823812 1273907 O=C1NC(=O)\C(=C/c2ccncc2)\S1 InChI=1S/C9H6N2O2S/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5+ SNBCHQYHZKXQQY-FNORWQNLSA-N CHEMBL1371351 895235 O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)\N1 InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17) WJZHVBZSCOLDKV-UHFFFAOYSA-N CHEMBL38739 156167 O=C1NC(=O)\C(=C\c2c[nH]c3ccccc23)\N1 InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/b10-5- WJZHVBZSCOLDKV-YHYXMXQVSA-N CHEMBL1814639 1269684 O=C1NC(=S)S/C/1=C/c2ccncc2 InChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5+ KNTSNHQKRQFSSZ-FNORWQNLSA-N CHEMBL1823813 1273908 O=C1NC(=S)S/C/1=C/c2ccncc2 InChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5+ KNTSNHQKRQFSSZ-FNORWQNLSA-N CHEMBL1531495 1055379 Oc1[nH]c2ccccc2c1N=Nc3ccccc3 InChI=1S/C14H11N3O/c18-14-13(11-8-4-5-9-12(11)15-14)17-16-10-6-2-1-3-7-10/h1-9,15,18H QCBAMHXJXBGAQB-UHFFFAOYSA-N CHEMBL87527 237100 Oc1[nH]c2ccccc2c1N=Nc3ccccc3 InChI=1S/C14H11N3O/c18-14-13(11-8-4-5-9-12(11)15-14)17-16-10-6-2-1-3-7-10/h1-9,15,18H/b17-16+ QCBAMHXJXBGAQB-WUKNDPDISA-N CHEMBL1378422 902306 Oc1[nH]c2ccc(F)cc2c1N=Nc3ccccc3 InChI=1S/C14H10FN3O/c15-9-6-7-12-11(8-9)13(14(19)16-12)18-17-10-4-2-1-3-5-10/h1-8,16,19H NZLKQWSLOIAMTM-UHFFFAOYSA-N CHEMBL371713 433557 Oc1[nH]c2ccc(F)cc2c1N=Nc3ccccc3 InChI=1S/C14H10FN3O/c15-9-6-7-12-11(8-9)13(14(19)16-12)18-17-10-4-2-1-3-5-10/h1-8,16,19H/b18-17+ NZLKQWSLOIAMTM-ISLYRVAYSA-N CHEMBL1163763 744980 O=C1N(\N=C\c2ccccc2)C(Nc3ccccc13)c4ccccc4 InChI=1S/C21H17N3O/c25-21-18-13-7-8-14-19(18)23-20(17-11-5-2-6-12-17)24(21)22-15-16-9-3-1-4-10-16/h1-15,20,23H/b22-15+ XDNVQLYIILLRDP-PXLXIMEGSA-N CHEMBL1587007 1110891 O=C1N(\N=C\c2ccccc2)C(Nc3ccccc13)c4ccccc4 InChI=1S/C21H17N3O/c25-21-18-13-7-8-14-19(18)23-20(17-11-5-2-6-12-17)24(21)22-15-16-9-3-1-4-10-16/h1-15,20,23H XDNVQLYIILLRDP-UHFFFAOYSA-N CHEMBL554699 660596 O[C@@](C1CCCC1)(C(=O)O[C@@H]2CN3CCC2CC3)c4cccs4 InChI=1S/C18H25NO3S/c20-17(22-15-12-19-9-7-13(15)8-10-19)18(21,14-4-1-2-5-14)16-6-3-11-23-16/h3,6,11,13-15,21H,1-2,4-5,7-10,12H2/t15-,18-/m0/s1 RBDHPXXRYPWNOU-YJBOKZPZSA-N CHEMBL562642 667707 O[C@@](C1CCCC1)(C(=O)O[C@@H]2CN3CCC2CC3)c4cccs4 InChI=1S/C18H25NO3S/c20-17(22-15-12-19-9-7-13(15)8-10-19)18(21,14-4-1-2-5-14)16-6-3-11-23-16/h3,6,11,13-15,21H,1-2,4-5,7-10,12H2/t15-,18+/m0/s1 RBDHPXXRYPWNOU-MAUKXSAKSA-N CHEMBL1732882 1213613 OC(C1=C\C(=C/c2ccncc2)\c3ccccc13)c4ccncc4 InChI=1S/C21H16N2O/c24-21(16-7-11-23-12-8-16)20-14-17(13-15-5-9-22-10-6-15)18-3-1-2-4-19(18)20/h1-14,21,24H JTMFJLXJCCVSIM-UHFFFAOYSA-N CHEMBL1905701 1346272 OC(C1=C\C(=C/c2ccncc2)\c3ccccc13)c4ccncc4 InChI=1S/C21H16N2O/c24-21(16-7-11-23-12-8-16)20-14-17(13-15-5-9-22-10-6-15)18-3-1-2-4-19(18)20/h1-14,21,24H/b17-13+ JTMFJLXJCCVSIM-GHRIWEEISA-N CHEMBL1338255 862139 OCc1ccccc1\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2OS2/c10-8-9(14-15-12-8)11-7-4-2-1-3-6(7)5-13/h1-4,13H,5H2 CEBUEZODNIPSKX-UHFFFAOYSA-N CHEMBL1707406 1188137 OCc1ccccc1\N=C\2/SSN=C2Cl InChI=1S/C9H7ClN2OS2/c10-8-9(14-15-12-8)11-7-4-2-1-3-6(7)5-13/h1-4,13H,5H2/b11-9- CEBUEZODNIPSKX-LUAWRHEFSA-N CHEMBL1482581 1006465 OCC1CCCN1C(=O)\C=C\c2ccccc2 InChI=1S/C14H17NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,16H,4,7,10-11H2/b9-8+ PSQYVEQCIQLMDF-CMDGGOBGSA-N CHEMBL1717307 1198038 OCC1CCCN1C(=O)\C=C\c2ccccc2 InChI=1S/C14H17NO2/c16-11-13-7-4-10-15(13)14(17)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,16H,4,7,10-11H2 PSQYVEQCIQLMDF-UHFFFAOYSA-N CHEMBL1720671 1201402 O=C(\C=C\c1ccc2OCOc2c1)c3ccccc3 InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2 ATKADZVINWFQOE-UHFFFAOYSA-N CHEMBL227400 477532 O=C(\C=C\c1ccc2OCOc2c1)c3ccccc3 InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2/b8-6+ ATKADZVINWFQOE-SOFGYWHQSA-N CHEMBL147914 343315 O=C(\C(=C\c1ccccc1)\c2ccccc2)c3ccccc3 InChI=1S/C21H16O/c22-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16H/b20-16+ IOGCSUPDVDJIOL-CAPFRKAQSA-N CHEMBL1902731 1343302 O=C(\C(=C\c1ccccc1)\c2ccccc2)c3ccccc3 InChI=1S/C21H16O/c22-21(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16H IOGCSUPDVDJIOL-UHFFFAOYSA-N CHEMBL1881210 1321781 O=C(\C=C\c1ccccc1)c2cccs2 InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H DDNPADUKGZMCHV-UHFFFAOYSA-N CHEMBL285241 146295 O=C(\C=C\c1ccccc1)c2cccs2 InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H/b9-8+ DDNPADUKGZMCHV-CMDGGOBGSA-N CHEMBL1556255 1080139 O=C(\C=C\c1ccc(cc1)C#N)c2ccccc2 InChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H CAHMJFODGBXCBM-UHFFFAOYSA-N CHEMBL445153 477280 O=C(\C=C\c1ccc(cc1)C#N)c2ccccc2 InChI=1S/C16H11NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-11H/b11-10+ CAHMJFODGBXCBM-ZHACJKMWSA-N CHEMBL16947 118575 O=C(\C=C\c1ccccn1)c2ccccc2 InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H/b10-9+ GYPWVWMVBAKTHW-MDZDMXLPSA-N CHEMBL1717486 1198217 O=C(\C=C\c1ccccn1)c2ccccc2 InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H GYPWVWMVBAKTHW-UHFFFAOYSA-N CHEMBL1894107 1334678 O=C(\C=C\c1cccs1)c2ccccc2 InChI=1S/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H VLDDOTFTMZJIEM-UHFFFAOYSA-N CHEMBL315053 237711 O=C(\C=C\c1cccs1)c2ccccc2 InChI=1S/C13H10OS/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+ VLDDOTFTMZJIEM-CMDGGOBGSA-N CHEMBL1885222 1325793 O=C(\C=C\c1cccs1)c2cccs2 InChI=1S/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H WCAGHDMFZMUUPQ-UHFFFAOYSA-N CHEMBL88104 237997 O=C(\C=C\c1cccs1)c2cccs2 InChI=1S/C11H8OS2/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H/b6-5+ WCAGHDMFZMUUPQ-AATRIKPKSA-N CHEMBL1881829 1322400 O=C(\C=C\c1occc1)c2occc2 InChI=1S/C11H8O3/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H CJSUJEFIWCHVLJ-UHFFFAOYSA-N CHEMBL315017 237677 O=C(\C=C\c1occc1)c2occc2 InChI=1S/C11H8O3/c12-10(11-4-2-8-14-11)6-5-9-3-1-7-13-9/h1-8H/b6-5+ CJSUJEFIWCHVLJ-AATRIKPKSA-N CHEMBL609138 708917 O[C@](CCN1CCCCC1)(C2CCCC2)c3ccccc3 InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1 SWRUZBWLEWHWRI-IBGZPJMESA-N CHEMBL609405 708943 O[C@](CCN1CCCCC1)(C2CCCC2)c3ccccc3 InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1 SWRUZBWLEWHWRI-LJQANCHMSA-N CHEMBL1484688 1008572 O\C(=C(\C#N)/c1nc2ccccc2[nH]1)\c3ccc(cc3)S(=O)(=O)N(CCCl)CCCl InChI=1S/C20H18Cl2N4O3S/c21-9-11-26(12-10-22)30(28,29)15-7-5-14(6-8-15)19(27)16(13-23)20-24-17-3-1-2-4-18(17)25-20/h1-8,27H,9-12H2,(H,24,25)/b19-16- RPDHUWLJRMPJDV-MNDPQUGUSA-N CHEMBL1865593 1306164 O\C(=C(\C#N)/c1nc2ccccc2[nH]1)\c3ccc(cc3)S(=O)(=O)N(CCCl)CCCl InChI=1S/C20H18Cl2N4O3S/c21-9-11-26(12-10-22)30(28,29)15-7-5-14(6-8-15)19(27)16(13-23)20-24-17-3-1-2-4-18(17)25-20/h1-8,27H,9-12H2,(H,24,25) RPDHUWLJRMPJDV-UHFFFAOYSA-N CHEMBL1309921 833805 O\C(=C(\C#N)/c1nc2ccccc2s1)\c3occc3 InChI=1S/C14H8N2O2S/c15-8-9(13(17)11-5-3-7-18-11)14-16-10-4-1-2-6-12(10)19-14/h1-7,17H FZMOVWVPQOHLKQ-UHFFFAOYSA-N CHEMBL1382479 906363 O\C(=C(\C#N)/c1nc2ccccc2s1)\c3occc3 InChI=1S/C14H8N2O2S/c15-8-9(13(17)11-5-3-7-18-11)14-16-10-4-1-2-6-12(10)19-14/h1-7,17H/b13-9- FZMOVWVPQOHLKQ-LCYFTJDESA-N CHEMBL1353339 877223 O\C(=C(\C#N)/c1nc(cs1)c2ccccc2)\CN3CCN(CC3)c4ccccc4F InChI=1S/C23H21FN4OS/c24-19-8-4-5-9-21(19)28-12-10-27(11-13-28)15-22(29)18(14-25)23-26-20(16-30-23)17-6-2-1-3-7-17/h1-9,16,29H,10-13,15H2/b22-18- ZGUQIEVCRPVAOV-PYCFMQQDSA-N CHEMBL1719023 1199754 O\C(=C(\C#N)/c1nc(cs1)c2ccccc2)\CN3CCN(CC3)c4ccccc4F InChI=1S/C23H21FN4OS/c24-19-8-4-5-9-21(19)28-12-10-27(11-13-28)15-22(29)18(14-25)23-26-20(16-30-23)17-6-2-1-3-7-17/h1-9,16,29H,10-13,15H2 ZGUQIEVCRPVAOV-UHFFFAOYSA-N CHEMBL1531334 1055218 O\C(=C(\C#N)/c1nc(cs1)c2ccc(Cl)cc2)\CN3CCN(CC3)c4ccccc4F InChI=1S/C23H20ClFN4OS/c24-17-7-5-16(6-8-17)20-15-31-23(27-20)18(13-26)22(30)14-28-9-11-29(12-10-28)21-4-2-1-3-19(21)25/h1-8,15,30H,9-12,14H2/b22-18- CHLGGFOIIALNAM-PYCFMQQDSA-N CHEMBL1886128 1326699 O\C(=C(\C#N)/c1nc(cs1)c2ccc(Cl)cc2)\CN3CCN(CC3)c4ccccc4F InChI=1S/C23H20ClFN4OS/c24-17-7-5-16(6-8-17)20-15-31-23(27-20)18(13-26)22(30)14-28-9-11-29(12-10-28)21-4-2-1-3-19(21)25/h1-8,15,30H,9-12,14H2 CHLGGFOIIALNAM-UHFFFAOYSA-N CHEMBL1337501 861385 O\C(=C(\C#N)/c1nnc2CCCCCn12)\CCl InChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h17H,1-6H2/b9-8- YHKAIDWCAOGZMK-HJWRWDBZSA-N CHEMBL1524809 1048693 O\C(=C(\C#N)/c1nnc2CCCCCn12)\CCl InChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h17H,1-6H2 YHKAIDWCAOGZMK-UHFFFAOYSA-N CHEMBL1879230 1319801 OC(CC(=O)CC(=O)c1ccccc1)(\C=C\c2ccccc2)c3ccccc3 InChI=1S/C25H22O3/c26-23(18-24(27)21-12-6-2-7-13-21)19-25(28,22-14-8-3-9-15-22)17-16-20-10-4-1-5-11-20/h1-17,28H,18-19H2 MUWXSVQCTMZWEZ-UHFFFAOYSA-N CHEMBL572131 661436 OC(CC(=O)CC(=O)c1ccccc1)(\C=C\c2ccccc2)c3ccccc3 InChI=1S/C25H22O3/c26-23(18-24(27)21-12-6-2-7-13-21)19-25(28,22-14-8-3-9-15-22)17-16-20-10-4-1-5-11-20/h1-17,28H,18-19H2/b17-16+ MUWXSVQCTMZWEZ-WUKNDPDISA-N CHEMBL1537218 1061102 O\C(=C/C(=O)C(=O)NNC(=O)C(O)(c1ccccc1)c2ccccc2)\c3ccc(Cl)cc3 InChI=1S/C24H19ClN2O5/c25-19-13-11-16(12-14-19)20(28)15-21(29)22(30)26-27-23(31)24(32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,28,32H,(H,26,30)(H,27,31)/b20-15- GWQCVBGYWYPRMX-HKWRFOASSA-N CHEMBL1707973 1188704 O\C(=C/C(=O)C(=O)NNC(=O)C(O)(c1ccccc1)c2ccccc2)\c3ccc(Cl)cc3 InChI=1S/C24H19ClN2O5/c25-19-13-11-16(12-14-19)20(28)15-21(29)22(30)26-27-23(31)24(32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,28,32H,(H,26,30)(H,27,31) GWQCVBGYWYPRMX-UHFFFAOYSA-N CHEMBL478533 606461 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3ccc4ccccc4c3 InChI=1S/C20H21NO/c22-14-20-12-18-9-10-21(20)13-19(18)8-6-15-5-7-16-3-1-2-4-17(16)11-15/h1-5,7,11,18-20,22H,9-10,12-14H2/t18?,19-,20+/m0/s1 TWIMLFNHIWESPZ-NRRUETGQSA-N CHEMBL517050 606462 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3ccc4ccccc4c3 InChI=1S/C20H21NO/c22-14-20-12-18-9-10-21(20)13-19(18)8-6-15-5-7-16-3-1-2-4-17(16)11-15/h1-5,7,11,18-20,22H,9-10,12-14H2/t18?,19-,20-/m0/s1 TWIMLFNHIWESPZ-YPJRHXLCSA-N CHEMBL478532 606460 OC[C@H]1CC2CCN1C[C@H]2C#Cc3ccc(cc3)c4ccccc4 InChI=1S/C22H23NO/c24-16-22-14-20-12-13-23(22)15-21(20)11-8-17-6-9-19(10-7-17)18-4-2-1-3-5-18/h1-7,9-10,20-22,24H,12-16H2/t20?,21-,22-/m0/s1 KHKKFPPNNILVAG-QIFDKBNDSA-N CHEMBL517819 606459 OC[C@H]1CC2CCN1C[C@H]2C#Cc3ccc(cc3)c4ccccc4 InChI=1S/C22H23NO/c24-16-22-14-20-12-13-23(22)15-21(20)11-8-17-6-9-19(10-7-17)18-4-2-1-3-5-18/h1-7,9-10,20-22,24H,12-16H2/t20?,21-,22+/m0/s1 KHKKFPPNNILVAG-JTGIGXABSA-N CHEMBL477326 606468 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3ccc(OCc4ccccc4)cc3 InChI=1S/C23H25NO2/c25-16-22-14-20-12-13-24(22)15-21(20)9-6-18-7-10-23(11-8-18)26-17-19-4-2-1-3-5-19/h1-5,7-8,10-11,20-22,25H,12-17H2/t20?,21-,22-/m0/s1 NLGYSAUDIBBAJL-QIFDKBNDSA-N CHEMBL478724 606467 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3ccc(OCc4ccccc4)cc3 InChI=1S/C23H25NO2/c25-16-22-14-20-12-13-24(22)15-21(20)9-6-18-7-10-23(11-8-18)26-17-19-4-2-1-3-5-19/h1-5,7-8,10-11,20-22,25H,12-17H2/t20?,21-,22+/m0/s1 NLGYSAUDIBBAJL-JTGIGXABSA-N CHEMBL477322 606463 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3cnc4ccccc4c3 InChI=1S/C19H20N2O/c22-13-18-10-15-7-8-21(18)12-17(15)6-5-14-9-16-3-1-2-4-19(16)20-11-14/h1-4,9,11,15,17-18,22H,7-8,10,12-13H2/t15?,17-,18+/m0/s1 NCFADVGMVIJELQ-XSRYCBBQSA-N CHEMBL478112 606474 OC[C@@H]1CC2CCN1C[C@H]2C#Cc3cnc4ccccc4c3 InChI=1S/C19H20N2O/c22-13-18-10-15-7-8-21(18)12-17(15)6-5-14-9-16-3-1-2-4-19(16)20-11-14/h1-4,9,11,15,17-18,22H,7-8,10,12-13H2/t15?,17-,18-/m0/s1 NCFADVGMVIJELQ-BEEDKBRMSA-N CHEMBL590770 697383 OC[C@H]1CCCN1C(=O)[C@H]2O[C@@H]3CN(Cc4ccccc4)C(=O)[C@H]2O3 InChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14-,15+,16+/m0/s1 WGUGNPNRDVDWIJ-CAOSSQGBSA-N CHEMBL606748 697382 OC[C@H]1CCCN1C(=O)[C@H]2O[C@@H]3CN(Cc4ccccc4)C(=O)[C@H]2O3 InChI=1S/C18H22N2O5/c21-11-13-7-4-8-20(13)18(23)16-15-17(22)19(10-14(24-15)25-16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,21H,4,7-11H2/t13-,14+,15-,16-/m1/s1 WGUGNPNRDVDWIJ-QKPAOTATSA-N CHEMBL592375 696409 OC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C12H13Cl2NO/c13-10-2-1-7(3-11(10)14)12-6-15-4-8(12)9(12)5-16/h1-3,8-9,15-16H,4-6H2/t8-,9+,12+/m0/s1 ZGPLGLWQWPXKAN-YGOYTEALSA-N CHEMBL606120 696410 OC[C@@H]1[C@H]2CNC[C@]12c3ccc(Cl)c(Cl)c3 InChI=1S/C12H13Cl2NO/c13-10-2-1-7(3-11(10)14)12-6-15-4-8(12)9(12)5-16/h1-3,8-9,15-16H,4-6H2/t8-,9-,12+/m0/s1 ZGPLGLWQWPXKAN-HOTUBEGUSA-N CHEMBL549686 663616 OC[C@@H]1N[C@@H]([C@H](O)[C@H]1O)c2c[nH]c3C(=O)NC=Nc23 InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9+,10+/m1/s1 IWKXDMQDITUYRK-WDYVNVFLSA-N CHEMBL565167 658327 OC[C@@H]1N[C@@H]([C@H](O)[C@H]1O)c2c[nH]c3C(=O)NC=Nc23 InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10-/m1/s1 IWKXDMQDITUYRK-NXZMPTJDSA-N CHEMBL589301 697934 O=C([C@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2)N4CCCCC4 InChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15-,16-/m1/s1 BKJXHTXGHDYMGI-BZUAXINKSA-N CHEMBL592135 697414 O=C([C@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2)N4CCCCC4 InChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m1/s1 BKJXHTXGHDYMGI-OWCLPIDISA-N CHEMBL591010 697385 OC[C@H](Cc1ccccc1)NC(=O)[C@H]2O[C@H]3CN(Cc4ccccc4)C(=O)[C@@H]2O3 InChI=1S/C22H24N2O5/c25-14-17(11-15-7-3-1-4-8-15)23-21(26)19-20-22(27)24(13-18(28-19)29-20)12-16-9-5-2-6-10-16/h1-10,17-20,25H,11-14H2,(H,23,26)/t17-,18+,19+,20+/m0/s1 XGMMKMVJQGMNOA-MTQWCTHYSA-N CHEMBL602540 697386 OC[C@H](Cc1ccccc1)NC(=O)[C@H]2O[C@H]3CN(Cc4ccccc4)C(=O)[C@@H]2O3 InChI=1S/C22H24N2O5/c25-14-17(11-15-7-3-1-4-8-15)23-21(26)19-20-22(27)24(13-18(28-19)29-20)12-16-9-5-2-6-10-16/h1-10,17-20,25H,11-14H2,(H,23,26)/t17-,18-,19-,20-/m1/s1 XGMMKMVJQGMNOA-UAFMIMERSA-N CHEMBL549367 660495 OC[C@H](Cc1ccccc1)NC(=O)CN2C=CC=C(NC(=O)c3ccccc3)C2=O InChI=1S/C23H23N3O4/c27-16-19(14-17-8-3-1-4-9-17)24-21(28)15-26-13-7-12-20(23(26)30)25-22(29)18-10-5-2-6-11-18/h1-13,19,27H,14-16H2,(H,24,28)(H,25,29)/t19-/m0/s1 OHKAIXHIKQQTGF-IBGZPJMESA-N CHEMBL550184 660517 OC[C@H](Cc1ccccc1)NC(=O)CN2C=CC=C(NC(=O)c3ccccc3)C2=O InChI=1S/C23H23N3O4/c27-16-19(14-17-8-3-1-4-9-17)24-21(28)15-26-13-7-12-20(23(26)30)25-22(29)18-10-5-2-6-11-18/h1-13,19,27H,14-16H2,(H,24,28)(H,25,29)/t19-/m1/s1 OHKAIXHIKQQTGF-LJQANCHMSA-N CHEMBL1627256 1150147 OC[C@H](NC(=O)[C@H](Cc1ccccc1)C[S+](=N)([O-])C[C@H](Cc2ccccc2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4 InChI=1S/C36H41N3O5S/c37-45(44,25-31(21-27-13-5-1-6-14-27)35(42)38-33(23-40)29-17-9-3-10-18-29)26-32(22-28-15-7-2-8-16-28)36(43)39-34(24-41)30-19-11-4-12-20-30/h1-20,31-34,40-41H,21-26H2,(H3-,37,38,39,42,43,44)/t31-,32-,33+,34+/m0/s1 OWFQRTQDWQTTME-PSWJWLENSA-N CHEMBL1627259 1150150 OC[C@H](NC(=O)[C@H](Cc1ccccc1)C[S+](=N)([O-])C[C@H](Cc2ccccc2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4 InChI=1S/C36H41N3O5S/c37-45(44,25-31(21-27-13-5-1-6-14-27)35(42)38-33(23-40)29-17-9-3-10-18-29)26-32(22-28-15-7-2-8-16-28)36(43)39-34(24-41)30-19-11-4-12-20-30/h1-20,31-34,40-41H,21-26H2,(H3-,37,38,39,42,43,44)/t31-,32-,33-,34-/m0/s1 OWFQRTQDWQTTME-CUPIEXAXSA-N CHEMBL591567 703505 OC[C@H](NC(=O)[C@@H](CSC[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c2ccccc2)Cc3ccccc3)c4ccccc4 InChI=1S/C36H40N2O4S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-43-26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32-,33+,34+/m1/s1 UZICFANOEPARAD-WZJLIZBTSA-N CHEMBL591583 703508 OC[C@H](NC(=O)[C@@H](CSC[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c2ccccc2)Cc3ccccc3)c4ccccc4 InChI=1S/C36H40N2O4S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-43-26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32-,33-,34-/m1/s1 UZICFANOEPARAD-YFRBGRBWSA-N CHEMBL1627254 1150145 OC[C@H](NC(=O)[C@@H](C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c2ccccc2)Cc3ccccc3)c4ccccc4 InChI=1S/C36H40N2O5S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-44(43)26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32-,33-,34-/m0/s1 WWBIOLVJYPIOSU-CUPIEXAXSA-N CHEMBL1627255 1150146 OC[C@H](NC(=O)[C@@H](C[S+]([O-])C[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c2ccccc2)Cc3ccccc3)c4ccccc4 InChI=1S/C36H40N2O5S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-44(43)26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32-,33+,34+/m0/s1 WWBIOLVJYPIOSU-PSWJWLENSA-N CHEMBL557329 668259 OC[C@H](NC(=O)NC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccccc4 InChI=1S/C26H29F3N4O2/c27-26(28,29)21-6-8-23(9-7-21)33-15-10-19(17-33)16-32-13-11-22(12-14-32)30-25(35)31-24(18-34)20-4-2-1-3-5-20/h1-10,15,17,22,24,34H,11-14,16,18H2,(H2,30,31,35)/t24-/m1/s1 SABBBCPABFDZNM-XMMPIXPASA-N CHEMBL563005 655875 OC[C@H](NC(=O)NC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)c4ccccc4 InChI=1S/C26H29F3N4O2/c27-26(28,29)21-6-8-23(9-7-21)33-15-10-19(17-33)16-32-13-11-22(12-14-32)30-25(35)31-24(18-34)20-4-2-1-3-5-20/h1-10,15,17,22,24,34H,11-14,16,18H2,(H2,30,31,35)/t24-/m0/s1 SABBBCPABFDZNM-DEOSSOPVSA-N CHEMBL451899 623787 OC[C@@H](O)[C@@H](O)[C@@H](O)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C29H25Cl2N5O5/c30-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(31)11-7-15)22-26(32-23(16)19)33-29-35-34-27(36(29)28(22)41)25(40)24(39)20(38)13-37/h4-12,20,24-25,37-40H,1-3,13H2,(H,32,33,35)/b16-12+/t20-,24-,25+/m1/s1 OBYXHZIGYGOJJI-KWYBOSLESA-N CHEMBL500507 623788 OC[C@@H](O)[C@@H](O)[C@@H](O)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C29H25Cl2N5O5/c30-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(31)11-7-15)22-26(32-23(16)19)33-29-35-34-27(36(29)28(22)41)25(40)24(39)20(38)13-37/h4-12,20,24-25,37-40H,1-3,13H2,(H,32,33,35)/b16-12+/t20-,24-,25-/m1/s1 OBYXHZIGYGOJJI-HGMFXZQVSA-N CHEMBL447734 623779 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C30H27Cl2N5O6/c31-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(32)11-7-15)22-27(33-23(16)19)34-30-36-35-28(37(30)29(22)43)26(42)25(41)24(40)20(39)13-38/h4-12,20,24-26,38-42H,1-3,13H2,(H,33,34,36)/b16-12+/t20-,24+,25+,26-/m1/s1 YTLDBUGETRFBDT-KLMIEEKMSA-N CHEMBL505261 623780 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C1=NNC2=Nc3nc4\C(=C\c5ccc(Cl)cc5)\CCCc4c(c6ccc(Cl)cc6)c3C(=O)N12 InChI=1S/C30H27Cl2N5O6/c31-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(32)11-7-15)22-27(33-23(16)19)34-30-36-35-28(37(30)29(22)43)26(42)25(41)24(40)20(39)13-38/h4-12,20,24-26,38-42H,1-3,13H2,(H,33,34,36)/b16-12+/t20-,24-,25-,26-/m1/s1 YTLDBUGETRFBDT-KJYVFFTCSA-N CHEMBL1232371 794721 OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO InChI=1S/C12H25O9S/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14/h5-21H,1-4H2/q+1/t5-,6+,7+,8+,9-,10+,11+,12+,22-/m0/s1 JWOANRNVWBCYDC-RRTSSKPOSA-N CHEMBL1615998 1138949 OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO InChI=1S/C12H25O9S/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14/h5-21H,1-4H2/q+1/t5-,6+,7+,8+,9-,10+,11+,12+,22?/m0/s1 JWOANRNVWBCYDC-PVOSGLMWSA-N CHEMBL1684162 1174408 OC[C@H]([O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO InChI=1S/C9H18O6S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11/h5-11,13-15H,1-4H2/t5-,6+,7+,8+,9-,16+/m0/s1 RPLSMILMVIUFAQ-DORWBKLESA-N CHEMBL259721 531959 OC[C@H]([O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO InChI=1S/C9H18O6S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11/h5-11,13-15H,1-4H2/t5-,6+,7+,8+,9-,16?/m0/s1 RPLSMILMVIUFAQ-VVWMKKEXSA-N CHEMBL596794 696826 O=C(CN1C=CN(C(=O)[C@H](Cc2n[nH]c3ccccc23)C1=O)c4ccccc4)N5CCCCc6ccccc56 InChI=1S/C31H29N5O3/c37-29(36-17-9-8-11-22-10-4-7-16-28(22)36)21-34-18-19-35(23-12-2-1-3-13-23)31(39)25(30(34)38)20-27-24-14-5-6-15-26(24)32-33-27/h1-7,10,12-16,18-19,25H,8-9,11,17,20-21H2,(H,32,33)/t25-/m0/s1 JEWNLXJTOYXCLJ-VWLOTQADSA-N CHEMBL605115 696827 O=C(CN1C=CN(C(=O)[C@H](Cc2n[nH]c3ccccc23)C1=O)c4ccccc4)N5CCCCc6ccccc56 InChI=1S/C31H29N5O3/c37-29(36-17-9-8-11-22-10-4-7-16-28(22)36)21-34-18-19-35(23-12-2-1-3-13-23)31(39)25(30(34)38)20-27-24-14-5-6-15-26(24)32-33-27/h1-7,10,12-16,18-19,25H,8-9,11,17,20-21H2,(H,32,33)/t25-/m1/s1 JEWNLXJTOYXCLJ-RUZDIDTESA-N CHEMBL1597393 1121277 O=C(CNc1ccc2ccccc2c1)N\N=C\c3ccncc3 InChI=1S/C18H16N4O/c23-18(22-21-12-14-7-9-19-10-8-14)13-20-17-6-5-15-3-1-2-4-16(15)11-17/h1-12,20H,13H2,(H,22,23) PGNZFOIJGHQVEU-UHFFFAOYSA-N CHEMBL81805 228736 O=C(CNc1ccc2ccccc2c1)N\N=C\c3ccncc3 InChI=1S/C18H16N4O/c23-18(22-21-12-14-7-9-19-10-8-14)13-20-17-6-5-15-3-1-2-4-16(15)11-17/h1-12,20H,13H2,(H,22,23)/b21-12+ PGNZFOIJGHQVEU-CIAFOILYSA-N CHEMBL1354093 877977 O=C(COc1ccccc1c2ccccc2)N\N=C\c3cccc4ccccc34 InChI=1S/C25H20N2O2/c28-25(27-26-17-21-13-8-12-19-11-4-5-14-22(19)21)18-29-24-16-7-6-15-23(24)20-9-2-1-3-10-20/h1-17H,18H2,(H,27,28)/b26-17+ VXBLTXQBBODIIF-YZSQISJMSA-N CHEMBL1529611 1053495 O=C(COc1ccccc1c2ccccc2)N\N=C\c3cccc4ccccc34 InChI=1S/C25H20N2O2/c28-25(27-26-17-21-13-8-12-19-11-4-5-14-22(19)21)18-29-24-16-7-6-15-23(24)20-9-2-1-3-10-20/h1-17H,18H2,(H,27,28) VXBLTXQBBODIIF-UHFFFAOYSA-N CHEMBL1901054 1341625 OC(C(=O)N\N=C\c1ccccc1O)c2ccccc2 InChI=1S/C15H14N2O3/c18-13-9-5-4-8-12(13)10-16-17-15(20)14(19)11-6-2-1-3-7-11/h1-10,14,18-19H,(H,17,20) WHKXROBPWNTYIX-UHFFFAOYSA-N CHEMBL366880 391516 OC(C(=O)N\N=C\c1ccccc1O)c2ccccc2 InChI=1S/C15H14N2O3/c18-13-9-5-4-8-12(13)10-16-17-15(20)14(19)11-6-2-1-3-7-11/h1-10,14,18-19H,(H,17,20)/b16-10+ WHKXROBPWNTYIX-MHWRWJLKSA-N CHEMBL1788199 1251863 OC(C(=O)O[C@@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4 InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m1/s1 HGMITUYOCPPQLE-LJQANCHMSA-N CHEMBL558910 667706 OC(C(=O)O[C@@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4 InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1 HGMITUYOCPPQLE-IBGZPJMESA-N CHEMBL556426 665881 O[C@@](C(=O)O[C@@H]1CN2CCC1CC2)(c3ccccc3)c4cccs4 InChI=1S/C19H21NO3S/c21-18(23-16-13-20-10-8-14(16)9-11-20)19(22,17-7-4-12-24-17)15-5-2-1-3-6-15/h1-7,12,14,16,22H,8-11,13H2/t16-,19-/m0/s1 MYLRUMTYZFICQR-LPHOPBHVSA-N CHEMBL564747 665880 O[C@@](C(=O)O[C@@H]1CN2CCC1CC2)(c3ccccc3)c4cccs4 InChI=1S/C19H21NO3S/c21-18(23-16-13-20-10-8-14(16)9-11-20)19(22,17-7-4-12-24-17)15-5-2-1-3-6-15/h1-7,12,14,16,22H,8-11,13H2/t16-,19+/m0/s1 MYLRUMTYZFICQR-QFBILLFUSA-N CHEMBL458084 613345 O[C@H]1CCCC[C@H]1c2ccc(C#N)c(c2)C(F)(F)F InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1 MENRRRXHFQYXDW-DGCLKSJQSA-N CHEMBL458505 613228 O[C@H]1CCCC[C@H]1c2ccc(C#N)c(c2)C(F)(F)F InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13+/m1/s1 MENRRRXHFQYXDW-YPMHNXCESA-N CHEMBL458506 613230 O[C@H]1CCCC[C@H]1c2ccc(C#N)c(c2)C(F)(F)F InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m0/s1 MENRRRXHFQYXDW-AAEUAGOBSA-N CHEMBL559329 668233 O[C@H]1CCCC[C@@H]1CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2 InChI=1S/C25H33F3N4O2/c26-25(27,28)20-5-7-22(8-6-20)32-14-9-18(17-32)16-31-12-10-21(11-13-31)30-24(34)29-15-19-3-1-2-4-23(19)33/h5-9,14,17,19,21,23,33H,1-4,10-13,15-16H2,(H2,29,30,34)/t19-,23-/m1/s1 GKKXKERIMABTMR-AUSIDOKSSA-N CHEMBL564243 661109 O[C@H]1CCCC[C@@H]1CNC(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2 InChI=1S/C25H33F3N4O2/c26-25(27,28)20-5-7-22(8-6-20)32-14-9-18(17-32)16-31-12-10-21(11-13-31)30-24(34)29-15-19-3-1-2-4-23(19)33/h5-9,14,17,19,21,23,33H,1-4,10-13,15-16H2,(H2,29,30,34)/t19-,23+/m0/s1 GKKXKERIMABTMR-WMZHIEFXSA-N CHEMBL550213 661301 O[C@H]1CCC[C@H]1Cc2ccccc2 InChI=1S/C12H16O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12+/m0/s1 OWWHRTUEIUFQKM-NWDGAFQWSA-N CHEMBL563611 666602 O[C@H]1CCC[C@H]1Cc2ccccc2 InChI=1S/C12H16O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2/t11-,12-/m0/s1 OWWHRTUEIUFQKM-RYUDHWBXSA-N CHEMBL551826 661097 O[C@H]1CCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2 InChI=1S/C22H27F3N4O2/c23-22(24,25)17-1-3-19(4-2-17)28-11-5-16(14-28)13-27-9-6-18(7-10-27)26-21(31)29-12-8-20(30)15-29/h1-5,11,14,18,20,30H,6-10,12-13,15H2,(H,26,31)/t20-/m1/s1 CTRFGUFUXSJXQG-HXUWFJFHSA-N CHEMBL552224 661108 O[C@H]1CCN(C1)C(=O)NC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2 InChI=1S/C22H27F3N4O2/c23-22(24,25)17-1-3-19(4-2-17)28-11-5-16(14-28)13-27-9-6-18(7-10-27)26-21(31)29-12-8-20(30)15-29/h1-5,11,14,18,20,30H,6-10,12-13,15H2,(H,26,31)/t20-/m0/s1 CTRFGUFUXSJXQG-FQEVSTJZSA-N CHEMBL541741 661971 O[C@H]1[C@@H](Cc2ccccc2)COc3ccc(Cl)cc13 InChI=1S/C16H15ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-7,9,12,16,18H,8,10H2/t12-,16+/m0/s1 RUDWILLIGHIEBP-BLLLJJGKSA-N CHEMBL554609 654903 O[C@H]1[C@@H](Cc2ccccc2)COc3ccc(Cl)cc13 InChI=1S/C16H15ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-7,9,12,16,18H,8,10H2/t12-,16-/m1/s1 RUDWILLIGHIEBP-MLGOLLRUSA-N CHEMBL484624 623934 O[C@@H]1[C@@H](CN2CCCCC2)CCCC/C/1=C\c3ccccc3 InChI=1S/C20H29NO/c22-20-18(15-17-9-3-1-4-10-17)11-5-6-12-19(20)16-21-13-7-2-8-14-21/h1,3-4,9-10,15,19-20,22H,2,5-8,11-14,16H2/b18-15+/t19-,20-/m0/s1 ZTPACSYRPLTUOU-SEHLHDJSSA-N CHEMBL484625 623935 O[C@@H]1[C@@H](CN2CCCCC2)CCCC/C/1=C\c3ccccc3 InChI=1S/C20H29NO/c22-20-18(15-17-9-3-1-4-10-17)11-5-6-12-19(20)16-21-13-7-2-8-14-21/h1,3-4,9-10,15,19-20,22H,2,5-8,11-14,16H2/b18-15+/t19-,20+/m1/s1 ZTPACSYRPLTUOU-QCKBSDDKSA-N CHEMBL484622 623931 O[C@H]1[C@@H](CN2CCOCC2)CCC/C/1=C\c3ccccc3 InChI=1S/C18H25NO2/c20-18-16(13-15-5-2-1-3-6-15)7-4-8-17(18)14-19-9-11-21-12-10-19/h1-3,5-6,13,17-18,20H,4,7-12,14H2/b16-13+/t17-,18+/m1/s1 FLFFSFQQKWCSLH-WWMCSRHNSA-N CHEMBL485633 623930 O[C@H]1[C@@H](CN2CCOCC2)CCC/C/1=C\c3ccccc3 InChI=1S/C18H25NO2/c20-18-16(13-15-5-2-1-3-6-15)7-4-8-17(18)14-19-9-11-21-12-10-19/h1-3,5-6,13,17-18,20H,4,7-12,14H2/b16-13+/t17-,18-/m0/s1 FLFFSFQQKWCSLH-DXKZAIORSA-N CHEMBL1289769 816178 O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c(NC4CC4)ncnc23)\C=C\F InChI=1S/C14H16FN5O3/c15-4-3-8-10(21)11(22)14(23-8)20-6-18-9-12(19-7-1-2-7)16-5-17-13(9)20/h3-8,10-11,14,21-22H,1-2H2,(H,16,17,19)/t8-,10-,11-,14-/m1/s1 RPTSPTQGINFZJQ-IDTAVKCVSA-N CHEMBL381504 440945 O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c(NC4CC4)ncnc23)\C=C\F InChI=1S/C14H16FN5O3/c15-4-3-8-10(21)11(22)14(23-8)20-6-18-9-12(19-7-1-2-7)16-5-17-13(9)20/h3-8,10-11,14,21-22H,1-2H2,(H,16,17,19)/b4-3+/t8-,10-,11-,14-/m1/s1 RPTSPTQGINFZJQ-ZLCKXLNDSA-N CHEMBL1289768 816177 O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c(NC4CC4)ncnc23)\C=C\I InChI=1S/C14H16IN5O3/c15-4-3-8-10(21)11(22)14(23-8)20-6-18-9-12(19-7-1-2-7)16-5-17-13(9)20/h3-8,10-11,14,21-22H,1-2H2,(H,16,17,19)/t8-,10-,11-,14-/m1/s1 XKOCFFYCXJBIQZ-IDTAVKCVSA-N CHEMBL381512 441793 O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c(NC4CC4)ncnc23)\C=C\I InChI=1S/C14H16IN5O3/c15-4-3-8-10(21)11(22)14(23-8)20-6-18-9-12(19-7-1-2-7)16-5-17-13(9)20/h3-8,10-11,14,21-22H,1-2H2,(H,16,17,19)/b4-3+/t8-,10-,11-,14-/m1/s1 XKOCFFYCXJBIQZ-ZLCKXLNDSA-N CHEMBL606962 709881 O[C@H]1CN([C@@H](c2ccccc2)c3ccccc13)C(=O)O[C@@H]4CN5CCC4CC5 InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21-,22+/m0/s1 LRNNBJBAUXSVMH-FDFHNCONSA-N CHEMBL606963 709882 O[C@H]1CN([C@@H](c2ccccc2)c3ccccc13)C(=O)O[C@@H]4CN5CCC4CC5 InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21+,22+/m1/s1 LRNNBJBAUXSVMH-FSSWDIPSSA-N CHEMBL550416 661214 O[C@@H](CCc1ccccc1)C[C@@H](O)CCc2ccccc2 InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m0/s1 QSUSPILNZCEGPK-OALUTQOASA-N CHEMBL555128 662972 O[C@@H](CCc1ccccc1)C[C@@H](O)CCc2ccccc2 InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19+ QSUSPILNZCEGPK-KDURUIRLSA-N CHEMBL539913 657659 O[C@@H](CCc1ccccc1)C[C@@H](O)CCc2ccc(O)cc2 InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2/t18-,19+/m0/s1 GIJBVGHAAVSQGB-RBUKOAKNSA-N CHEMBL549729 664728 O[C@@H](CCc1ccccc1)C[C@@H](O)CCc2ccc(O)cc2 InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2/t18-,19-/m0/s1 GIJBVGHAAVSQGB-OALUTQOASA-N CHEMBL601869 703311 O[C@@H](CF)CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4 InChI=1S/C26H21F8NO4/c27-12-17(36)13-35-21-9-3-8-20(15-4-1-7-19(10-15)39-26(32,33)34)23(21)37-14-22(35)16-5-2-6-18(11-16)38-25(30,31)24(28)29/h1-11,17,22,24,36H,12-14H2/t17-,22+/m0/s1 FKJJMMKURBBIHS-HTAPYJJXSA-N CHEMBL602678 703310 O[C@@H](CF)CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4 InChI=1S/C26H21F8NO4/c27-12-17(36)13-35-21-9-3-8-20(15-4-1-7-19(10-15)39-26(32,33)34)23(21)37-14-22(35)16-5-2-6-18(11-16)38-25(30,31)24(28)29/h1-11,17,22,24,36H,12-14H2/t17-,22-/m1/s1 FKJJMMKURBBIHS-VGOFRKELSA-N CHEMBL1808316 1266010 O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)O InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 XECPAIJNBXCOBO-MMPJQOAZSA-N CHEMBL1812595 1267620 O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)O InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 XECPAIJNBXCOBO-MMPJQOAZSA-N CHEMBL602483 702749 O[C@H](CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4)C(F)(F)F InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2/t20-,21+/m1/s1 MOOACFAVSYOZPW-RTWAWAEBSA-N CHEMBL603496 702750 O[C@H](CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4)C(F)(F)F InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2/t20-,21+/m0/s1 MOOACFAVSYOZPW-LEWJYISDSA-N CHEMBL605583 702816 O[C@H](CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4)C(F)(F)F InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2/t20-,21-/m1/s1 MOOACFAVSYOZPW-NHCUHLMSSA-N CHEMBL611222 702815 O[C@H](CN1[C@H](COc2c1cccc2c3cccc(OC(F)(F)F)c3)c4cccc(OC(F)(F)C(F)F)c4)C(F)(F)F InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2/t20-,21-/m0/s1 MOOACFAVSYOZPW-SFTDATJTSA-N CHEMBL558492 667144 O[C@@H](COc1ccc(cc1)C(F)(F)F)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C22H22ClF6NO3/c23-19-6-3-15(11-18(19)22(27,28)29)20(32)7-9-30(10-8-20)12-16(31)13-33-17-4-1-14(2-5-17)21(24,25)26/h1-6,11,16,31-32H,7-10,12-13H2/t16-/m0/s1 ITPKSFPOKCAQLA-INIZCTEOSA-N CHEMBL558493 667145 O[C@@H](COc1ccc(cc1)C(F)(F)F)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C22H22ClF6NO3/c23-19-6-3-15(11-18(19)22(27,28)29)20(32)7-9-30(10-8-20)12-16(31)13-33-17-4-1-14(2-5-17)21(24,25)26/h1-6,11,16,31-32H,7-10,12-13H2/t16-/m1/s1 ITPKSFPOKCAQLA-MRXNPFEDSA-N CHEMBL551451 661968 O[C@@H](COc1ccccc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H23ClF3NO3/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m0/s1 CZFBPJXRVVEFJL-INIZCTEOSA-N CHEMBL561977 658342 O[C@@H](COc1ccccc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H23ClF3NO3/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m1/s1 CZFBPJXRVVEFJL-MRXNPFEDSA-N CHEMBL549564 660145 O[C@@H](COc1ccc(Cl)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H22Cl2F3NO3/c22-15-2-4-17(5-3-15)30-13-16(28)12-27-9-7-20(29,8-10-27)14-1-6-19(23)18(11-14)21(24,25)26/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m1/s1 DVHXNDRWLCRYJG-MRXNPFEDSA-N CHEMBL561777 658335 O[C@@H](COc1ccc(Cl)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H22Cl2F3NO3/c22-15-2-4-17(5-3-15)30-13-16(28)12-27-9-7-20(29,8-10-27)14-1-6-19(23)18(11-14)21(24,25)26/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m0/s1 DVHXNDRWLCRYJG-INIZCTEOSA-N CHEMBL554929 663527 O[C@@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H21Cl3F3NO3/c22-17-3-1-13(9-16(17)21(25,26)27)20(30)5-7-28(8-6-20)11-14(29)12-31-15-2-4-18(23)19(24)10-15/h1-4,9-10,14,29-30H,5-8,11-12H2/t14-/m0/s1 VYTGODBEAVYNSQ-AWEZNQCLSA-N CHEMBL561973 658250 O[C@@H](COc1ccc(Cl)c(Cl)c1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H21Cl3F3NO3/c22-17-3-1-13(9-16(17)21(25,26)27)20(30)5-7-28(8-6-20)11-14(29)12-31-15-2-4-18(23)19(24)10-15/h1-4,9-10,14,29-30H,5-8,11-12H2/t14-/m1/s1 VYTGODBEAVYNSQ-CQSZACIVSA-N CHEMBL550843 661860 O[C@@H](COc1ccc(F)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H22ClF4NO3/c22-19-6-1-14(11-18(19)21(24,25)26)20(29)7-9-27(10-8-20)12-16(28)13-30-17-4-2-15(23)3-5-17/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m0/s1 DFLZWXVATHYHLB-INIZCTEOSA-N CHEMBL560109 656512 O[C@@H](COc1ccc(F)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H22ClF4NO3/c22-19-6-1-14(11-18(19)21(24,25)26)20(29)7-9-27(10-8-20)12-16(28)13-30-17-4-2-15(23)3-5-17/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m1/s1 DFLZWXVATHYHLB-MRXNPFEDSA-N CHEMBL549480 663522 O[C@@H](COc1ccc(OC(F)(F)F)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C22H22ClF6NO4/c23-19-6-1-14(11-18(19)21(24,25)26)20(32)7-9-30(10-8-20)12-15(31)13-33-16-2-4-17(5-3-16)34-22(27,28)29/h1-6,11,15,31-32H,7-10,12-13H2/t15-/m1/s1 BQQKQZXYNUPIQT-OAHLLOKOSA-N CHEMBL556084 663521 O[C@@H](COc1ccc(OC(F)(F)F)cc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C22H22ClF6NO4/c23-19-6-1-14(11-18(19)21(24,25)26)20(32)7-9-30(10-8-20)12-15(31)13-33-16-2-4-17(5-3-16)34-22(27,28)29/h1-6,11,15,31-32H,7-10,12-13H2/t15-/m0/s1 BQQKQZXYNUPIQT-HNNXBMFYSA-N CHEMBL564373 663631 O[C@@H](CSc1ccccc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H23ClF3NO2S/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m0/s1 OZJCUEXWIZYSQJ-INIZCTEOSA-N CHEMBL565058 665449 O[C@@H](CSc1ccccc1)CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F InChI=1S/C21H23ClF3NO2S/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m1/s1 OZJCUEXWIZYSQJ-MRXNPFEDSA-N CHEMBL1796134 1259180 O=C(NC12CC3CC(CC(C3)C1)C2)C4=Cc5ccccc5OC4=O InChI=1S/C20H21NO3/c22-18(16-8-15-3-1-2-4-17(15)24-19(16)23)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,22) RNVMLDGUWSDJOJ-UHFFFAOYSA-N CHEMBL1830326 1277031 O=C(NC12CC3CC(CC(C3)C1)C2)C4=Cc5ccccc5OC4=O InChI=1S/C20H21NO3/c22-18(16-8-15-3-1-2-4-17(15)24-19(16)23)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,22) RNVMLDGUWSDJOJ-UHFFFAOYSA-N CHEMBL551505 663568 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@H]5[C@H]6C[C@@H](C=C6)[C@@H]5C4=O InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21- ZGSXEXBYLJIOGF-BTYSMDAFSA-N CHEMBL562310 656570 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@H]5[C@H]6C[C@@H](C=C6)[C@@H]5C4=O InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+ ZGSXEXBYLJIOGF-ALFLXDJESA-N CHEMBL1814649 1269694 O=C(Nc1ccccc1)\C=C/2\SC(=O)NC2=O InChI=1S/C11H8N2O3S/c14-9(12-7-4-2-1-3-5-7)6-8-10(15)13-11(16)17-8/h1-6H,(H,12,14)(H,13,15,16)/b8-6+ NAXSBLRSPVANEC-SOFGYWHQSA-N CHEMBL1823814 1273909 O=C(Nc1ccccc1)\C=C/2\SC(=O)NC2=O InChI=1S/C11H8N2O3S/c14-9(12-7-4-2-1-3-5-7)6-8-10(15)13-11(16)17-8/h1-6H,(H,12,14)(H,13,15,16)/b8-6+ NAXSBLRSPVANEC-SOFGYWHQSA-N CHEMBL1712662 1193393 O=C(Nc1ccccc1)\C=C\c2ccccc2 InChI=1S/C15H13NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,16,17) FIIZQHKGJMRJIL-UHFFFAOYSA-N CHEMBL1830129 1276832 O=C(Nc1ccccc1)\C=C\c2ccccc2 InChI=1S/C15H13NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,(H,16,17)/b12-11+ FIIZQHKGJMRJIL-VAWYXSNFSA-N CHEMBL1870147 1310718 O=C(Nc1cccc(c1)C(=O)N2CCCC2)\C=C\c3ccccc3 InChI=1S/C20H20N2O2/c23-19(12-11-16-7-2-1-3-8-16)21-18-10-6-9-17(15-18)20(24)22-13-4-5-14-22/h1-3,6-12,15H,4-5,13-14H2,(H,21,23) FRSHDPSHYXFRHI-UHFFFAOYSA-N CHEMBL1890871 1331442 O=C(Nc1cccc(c1)C(=O)N2CCCC2)\C=C\c3ccccc3 InChI=1S/C20H20N2O2/c23-19(12-11-16-7-2-1-3-8-16)21-18-10-6-9-17(15-18)20(24)22-13-4-5-14-22/h1-3,6-12,15H,4-5,13-14H2,(H,21,23)/b12-11+ FRSHDPSHYXFRHI-VAWYXSNFSA-N CHEMBL1874409 1314980 O=C(Nc1cccc(c1)C(=O)N2CCCCC2)\C=C\c3ccccc3 InChI=1S/C21H22N2O2/c24-20(13-12-17-8-3-1-4-9-17)22-19-11-7-10-18(16-19)21(25)23-14-5-2-6-15-23/h1,3-4,7-13,16H,2,5-6,14-15H2,(H,22,24)/b13-12+ LIGJAMVGEFCMLH-OUKQBFOZSA-N CHEMBL1902799 1343370 O=C(Nc1cccc(c1)C(=O)N2CCCCC2)\C=C\c3ccccc3 InChI=1S/C21H22N2O2/c24-20(13-12-17-8-3-1-4-9-17)22-19-11-7-10-18(16-19)21(25)23-14-5-2-6-15-23/h1,3-4,7-13,16H,2,5-6,14-15H2,(H,22,24) LIGJAMVGEFCMLH-UHFFFAOYSA-N CHEMBL1901150 1341721 O=C(Nc1cccc(c1)C(=O)NC2CC2)\C=C\c3ccccc3 InChI=1S/C19H18N2O2/c22-18(12-9-14-5-2-1-3-6-14)20-17-8-4-7-15(13-17)19(23)21-16-10-11-16/h1-9,12-13,16H,10-11H2,(H,20,22)(H,21,23) OWIUIQRCQKFTEJ-UHFFFAOYSA-N CHEMBL1902589 1343160 O=C(Nc1cccc(c1)C(=O)NC2CC2)\C=C\c3ccccc3 InChI=1S/C19H18N2O2/c22-18(12-9-14-5-2-1-3-6-14)20-17-8-4-7-15(13-17)19(23)21-16-10-11-16/h1-9,12-13,16H,10-11H2,(H,20,22)(H,21,23)/b12-9+ OWIUIQRCQKFTEJ-FMIVXFBMSA-N CHEMBL1872230 1312801 O=C(Nc1cccc(c1)C(=O)NCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C24H22N2O2/c27-23(15-14-19-8-3-1-4-9-19)26-22-13-7-12-21(18-22)24(28)25-17-16-20-10-5-2-6-11-20/h1-15,18H,16-17H2,(H,25,28)(H,26,27) XGLHBFBGBIMUAM-UHFFFAOYSA-N CHEMBL1886615 1327186 O=C(Nc1cccc(c1)C(=O)NCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C24H22N2O2/c27-23(15-14-19-8-3-1-4-9-19)26-22-13-7-12-21(18-22)24(28)25-17-16-20-10-5-2-6-11-20/h1-15,18H,16-17H2,(H,25,28)(H,26,27)/b15-14+ XGLHBFBGBIMUAM-CCEZHUSRSA-N CHEMBL1710085 1190816 O=C(Nc1cccc(c1)C(=O)NCCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C25H24N2O2/c28-24(17-16-21-11-5-2-6-12-21)27-23-15-7-14-22(19-23)25(29)26-18-8-13-20-9-3-1-4-10-20/h1-7,9-12,14-17,19H,8,13,18H2,(H,26,29)(H,27,28)/b17-16+ CCKLYSXLNNKIKS-WUKNDPDISA-N CHEMBL1905407 1345978 O=C(Nc1cccc(c1)C(=O)NCCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C25H24N2O2/c28-24(17-16-21-11-5-2-6-12-21)27-23-15-7-14-22(19-23)25(29)26-18-8-13-20-9-3-1-4-10-20/h1-7,9-12,14-17,19H,8,13,18H2,(H,26,29)(H,27,28) CCKLYSXLNNKIKS-UHFFFAOYSA-N CHEMBL1735361 1216092 O=C(Nc1cccc(c1)C(=O)NCCCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C26H26N2O2/c29-25(18-17-22-12-5-2-6-13-22)28-24-16-9-15-23(20-24)26(30)27-19-8-7-14-21-10-3-1-4-11-21/h1-6,9-13,15-18,20H,7-8,14,19H2,(H,27,30)(H,28,29)/b18-17+ ABWXGORUIVLWKM-ISLYRVAYSA-N CHEMBL1875034 1315605 O=C(Nc1cccc(c1)C(=O)NCCCCc2ccccc2)\C=C\c3ccccc3 InChI=1S/C26H26N2O2/c29-25(18-17-22-12-5-2-6-13-22)28-24-16-9-15-23(20-24)26(30)27-19-8-7-14-21-10-3-1-4-11-21/h1-6,9-13,15-18,20H,7-8,14,19H2,(H,27,30)(H,28,29) ABWXGORUIVLWKM-UHFFFAOYSA-N CHEMBL1194462 768412 O=C(NC1CCC(CCN2CCc3ccc(cc3C2)C#N)CC1)\C=C\c4c[nH]c5ccccc45 InChI=1S/C29H32N4O/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34)/b12-9+/t21?,26- XLVZTPFZKIHPPD-DODBTIQBSA-N CHEMBL535461 640886 O=C(NC1CCC(CCN2CCc3ccc(cc3C2)C#N)CC1)\C=C\c4c[nH]c5ccccc45 InChI=1S/C29H32N4O/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34)/b12-9+ XLVZTPFZKIHPPD-FMIVXFBMSA-N CHEMBL549584 660763 O=C(N(CC1CCC1)[C@@H]2CCNC2)c3ccccc3Oc4ccccc4 InChI=1S/C22H26N2O2/c25-22(24(16-17-7-6-8-17)18-13-14-23-15-18)20-11-4-5-12-21(20)26-19-9-2-1-3-10-19/h1-5,9-12,17-18,23H,6-8,13-16H2/t18-/m0/s1 WQAXZHUMPQMMEW-SFHVURJKSA-N CHEMBL558853 666119 O=C(N(CC1CCC1)[C@@H]2CCNC2)c3ccccc3Oc4ccccc4 InChI=1S/C22H26N2O2/c25-22(24(16-17-7-6-8-17)18-13-14-23-15-18)20-11-4-5-12-21(20)26-19-9-2-1-3-10-19/h1-5,9-12,17-18,23H,6-8,13-16H2/t18-/m1/s1 WQAXZHUMPQMMEW-GOSISDBHSA-N CHEMBL1571850 1095734 O=C(NCc1oc(\C=C/2\SC3=NCCN3C2=O)cc1)C(=O)Nc4ccccc4 InChI=1S/C19H16N4O4S/c24-16(17(25)22-12-4-2-1-3-5-12)21-11-14-7-6-13(27-14)10-15-18(26)23-9-8-20-19(23)28-15/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25) IIMCLZRVLAPXDI-UHFFFAOYSA-N CHEMBL221991 473869 O=C(NCc1oc(\C=C/2\SC3=NCCN3C2=O)cc1)C(=O)Nc4ccccc4 InChI=1S/C19H16N4O4S/c24-16(17(25)22-12-4-2-1-3-5-12)21-11-14-7-6-13(27-14)10-15-18(26)23-9-8-20-19(23)28-15/h1-7,10H,8-9,11H2,(H,21,24)(H,22,25)/b15-10+ IIMCLZRVLAPXDI-XNTDXEJSSA-N CHEMBL488974 591354 O=C(NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c4cccnc4Oc5ccccc5 InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m1/s1 RNPCOHCWKNMBRI-HSZRJFAPSA-N CHEMBL524153 591353 O=C(NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c4cccnc4Oc5ccccc5 InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m0/s1 RNPCOHCWKNMBRI-QHCPKHFHSA-N CHEMBL1760351 1237623 O=C(NCCNC(=O)\C=C\c1ccccc1)\C=C\c2ccccc2 InChI=1S/C20H20N2O2/c23-19(13-11-17-7-3-1-4-8-17)21-15-16-22-20(24)14-12-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,21,23)(H,22,24)/b13-11+,14-12+ KRKHZGROVOQDOS-PHEQNACWSA-N CHEMBL1885853 1326424 O=C(NCCNC(=O)\C=C\c1ccccc1)\C=C\c2ccccc2 InChI=1S/C20H20N2O2/c23-19(13-11-17-7-3-1-4-8-17)21-15-16-22-20(24)14-12-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,21,23)(H,22,24) KRKHZGROVOQDOS-UHFFFAOYSA-N CHEMBL1507249 1031133 O=C(N\N=C\c1ccccc1)c2ccc3OCOc3c2 InChI=1S/C15H12N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h1-9H,10H2,(H,17,18) HRIRAUIMKLPPRU-UHFFFAOYSA-N CHEMBL573111 670236 O=C(N\N=C\c1ccccc1)c2ccc3OCOc3c2 InChI=1S/C15H12N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h1-9H,10H2,(H,17,18)/b16-9+ HRIRAUIMKLPPRU-CXUHLZMHSA-N CHEMBL1431148 955032 O=C(N\N=C\c1ccccn1)c2ccccc2 InChI=1S/C13H11N3O/c17-13(11-6-2-1-3-7-11)16-15-10-12-8-4-5-9-14-12/h1-10H,(H,16,17) FEHWEDNVSQUYNH-UHFFFAOYSA-N CHEMBL252151 518432 O=C(N\N=C\c1ccccn1)c2ccccc2 InChI=1S/C13H11N3O/c17-13(11-6-2-1-3-7-11)16-15-10-12-8-4-5-9-14-12/h1-10H,(H,16,17)/b15-10+ FEHWEDNVSQUYNH-XNTDXEJSSA-N CHEMBL1351294 875178 O=C(N\N=C\c1ccccn1)c2cccs2 InChI=1S/C11H9N3OS/c15-11(10-5-3-7-16-10)14-13-8-9-4-1-2-6-12-9/h1-8H,(H,14,15) OVTBJOBSMVRHJS-UHFFFAOYSA-N CHEMBL255068 518441 O=C(N\N=C\c1ccccn1)c2cccs2 InChI=1S/C11H9N3OS/c15-11(10-5-3-7-16-10)14-13-8-9-4-1-2-6-12-9/h1-8H,(H,14,15)/b13-8+ OVTBJOBSMVRHJS-MDWZMJQESA-N CHEMBL1601575 1125459 O=C(N\N=C\c1ccccn1)c2ccncc2 InChI=1S/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17) WRHZTTISLCLBBE-UHFFFAOYSA-N CHEMBL401362 518431 O=C(N\N=C\c1ccccn1)c2ccncc2 InChI=1S/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17)/b15-9+ WRHZTTISLCLBBE-OQLLNIDSSA-N CHEMBL1585926 1109810 O=C(N\N=C\c1ccc[nH]1)c2ccc3OCOc3c2 InChI=1S/C13H11N3O3/c17-13(16-15-7-10-2-1-5-14-10)9-3-4-11-12(6-9)19-8-18-11/h1-7,14H,8H2,(H,16,17) VNTHURXDXWQCLG-UHFFFAOYSA-N CHEMBL574954 670220 O=C(N\N=C\c1ccc[nH]1)c2ccc3OCOc3c2 InChI=1S/C13H11N3O3/c17-13(16-15-7-10-2-1-5-14-10)9-3-4-11-12(6-9)19-8-18-11/h1-7,14H,8H2,(H,16,17)/b15-7+ VNTHURXDXWQCLG-VIZOYTHASA-N CHEMBL1428742 952626 O=C(N\N=C\c1cccs1)c2ccc3OCOc3c2 InChI=1S/C13H10N2O3S/c16-13(15-14-7-10-2-1-5-19-10)9-3-4-11-12(6-9)18-8-17-11/h1-7H,8H2,(H,15,16) YMOJHAPRGAZUPL-UHFFFAOYSA-N CHEMBL233194 495530 O=C(N\N=C\c1cccs1)c2ccc3OCOc3c2 InChI=1S/C13H10N2O3S/c16-13(15-14-7-10-2-1-5-19-10)9-3-4-11-12(6-9)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-7+ YMOJHAPRGAZUPL-VGOFMYFVSA-N CHEMBL1173648 751503 O=C(N\N=C\c1ccncc1)c2cnccn2 InChI=1S/C11H9N5O/c17-11(10-8-13-5-6-14-10)16-15-7-9-1-3-12-4-2-9/h1-8H,(H,16,17)/b15-7+ VCCLENDDTZTLBO-VIZOYTHASA-N CHEMBL1342555 866439 O=C(N\N=C\c1ccncc1)c2cnccn2 InChI=1S/C11H9N5O/c17-11(10-8-13-5-6-14-10)16-15-7-9-1-3-12-4-2-9/h1-8H,(H,16,17) VCCLENDDTZTLBO-UHFFFAOYSA-N CHEMBL1542838 1066722 O=C(N\N=C\c1c[nH]c2ccccc12)C3CC3c4ccccc4 InChI=1S/C19H17N3O/c23-19(17-10-16(17)13-6-2-1-3-7-13)22-21-12-14-11-20-18-9-5-4-8-15(14)18/h1-9,11-12,16-17,20H,10H2,(H,22,23) ACZSIIISWBUGAE-UHFFFAOYSA-N CHEMBL1901621 1342192 O=C(N\N=C\c1c[nH]c2ccccc12)C3CC3c4ccccc4 InChI=1S/C19H17N3O/c23-19(17-10-16(17)13-6-2-1-3-7-13)22-21-12-14-11-20-18-9-5-4-8-15(14)18/h1-9,11-12,16-17,20H,10H2,(H,22,23)/b21-12+ ACZSIIISWBUGAE-CIAFOILYSA-N CHEMBL1381434 905318 O=C(N\N=C\c1c[nH]c2ccccc12)C3CC3(c4ccccc4)c5ccccc5 InChI=1S/C25H21N3O/c29-24(28-27-17-18-16-26-23-14-8-7-13-21(18)23)22-15-25(22,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,16-17,22,26H,15H2,(H,28,29) HHLPSPFZUGDXCY-UHFFFAOYSA-N CHEMBL1882689 1323260 O=C(N\N=C\c1c[nH]c2ccccc12)C3CC3(c4ccccc4)c5ccccc5 InChI=1S/C25H21N3O/c29-24(28-27-17-18-16-26-23-14-8-7-13-21(18)23)22-15-25(22,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,16-17,22,26H,15H2,(H,28,29)/b27-17+ HHLPSPFZUGDXCY-WPWMEQJKSA-N CHEMBL1241822 801045 O=C(N\N=C\C1=COc2ccccc2C1=O)c3ccccc3 InChI=1S/C17H12N2O3/c20-16-13(11-22-15-9-5-4-8-14(15)16)10-18-19-17(21)12-6-2-1-3-7-12/h1-11H,(H,19,21)/b18-10+ KZWVAKKUDLOWKU-VCHYOVAHSA-N CHEMBL1471582 995466 O=C(N\N=C\C1=COc2ccccc2C1=O)c3ccccc3 InChI=1S/C17H12N2O3/c20-16-13(11-22-15-9-5-4-8-14(15)16)10-18-19-17(21)12-6-2-1-3-7-12/h1-11H,(H,19,21) KZWVAKKUDLOWKU-UHFFFAOYSA-N CHEMBL1365879 889763 OC(=O)c1cccc(c1)c2oc(\C=N\n3cnnc3)cc2 InChI=1S/C14H10N4O3/c19-14(20)11-3-1-2-10(6-11)13-5-4-12(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20) CAEUARJLAAVSQO-UHFFFAOYSA-N CHEMBL215553 456230 OC(=O)c1cccc(c1)c2oc(\C=N\n3cnnc3)cc2 InChI=1S/C14H10N4O3/c19-14(20)11-3-1-2-10(6-11)13-5-4-12(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20)/b17-7+ CAEUARJLAAVSQO-REZTVBANSA-N CHEMBL1588677 1112561 OC(=O)c1ccccc1\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4 InChI=1S/C22H15N3O4/c26-21(25-23-13-14-6-1-2-7-15(14)22(27)28)17-12-19(20-10-5-11-29-20)24-18-9-4-3-8-16(17)18/h1-13H,(H,25,26)(H,27,28) MSEOIJPJKDACDP-UHFFFAOYSA-N CHEMBL599013 704488 OC(=O)c1ccccc1\C=N\NC(=O)c2cc(nc3ccccc23)c4occc4 InChI=1S/C22H15N3O4/c26-21(25-23-13-14-6-1-2-7-15(14)22(27)28)17-12-19(20-10-5-11-29-20)24-18-9-4-3-8-16(17)18/h1-13H,(H,25,26)(H,27,28)/b23-13+ MSEOIJPJKDACDP-YDZHTSKRSA-N CHEMBL1345799 869683 OC(=O)c1ccccc1\C=N\NC(=O)CSc2nnc(c3ccc(Cl)cc3)n2c4ccccc4 InChI=1S/C24H18ClN5O3S/c25-18-12-10-16(11-13-18)22-28-29-24(30(22)19-7-2-1-3-8-19)34-15-21(31)27-26-14-17-6-4-5-9-20(17)23(32)33/h1-14H,15H2,(H,27,31)(H,32,33) JSIJYXBVPSFTOQ-UHFFFAOYSA-N CHEMBL248957 517566 OC(=O)c1ccccc1\C=N\NC(=O)CSc2nnc(c3ccc(Cl)cc3)n2c4ccccc4 InChI=1S/C24H18ClN5O3S/c25-18-12-10-16(11-13-18)22-28-29-24(30(22)19-7-2-1-3-8-19)34-15-21(31)27-26-14-17-6-4-5-9-20(17)23(32)33/h1-14H,15H2,(H,27,31)(H,32,33)/b26-14+ JSIJYXBVPSFTOQ-VULFUBBASA-N CHEMBL1524232 1048116 OC(=O)c1ccc(cc1)\N=C/2\SC(Cc3ccccc3)C(=O)N2CC=C InChI=1S/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,17H,1,12-13H2,(H,24,25) ABIJCMVYPICPRH-UHFFFAOYSA-N CHEMBL459939 571430 OC(=O)c1ccc(cc1)\N=C/2\SC(Cc3ccccc3)C(=O)N2CC=C InChI=1S/C20H18N2O3S/c1-2-12-22-18(23)17(13-14-6-4-3-5-7-14)26-20(22)21-16-10-8-15(9-11-16)19(24)25/h2-11,17H,1,12-13H2,(H,24,25)/b21-20+ ABIJCMVYPICPRH-QZQOTICOSA-N CHEMBL1598853 1122737 OC(=O)c1ccc(cc1)\N=C\c2c(O)ccc3oc4CCCCc4c23 InChI=1S/C20H17NO4/c22-16-9-10-18-19(14-3-1-2-4-17(14)25-18)15(16)11-21-13-7-5-12(6-8-13)20(23)24/h5-11,22H,1-4H2,(H,23,24) LRXFKEUZIPSQTJ-UHFFFAOYSA-N CHEMBL203671 439173 OC(=O)c1ccc(cc1)\N=C\c2c(O)ccc3oc4CCCCc4c23 InChI=1S/C20H17NO4/c22-16-9-10-18-19(14-3-1-2-4-17(14)25-18)15(16)11-21-13-7-5-12(6-8-13)20(23)24/h5-11,22H,1-4H2,(H,23,24)/b21-11+ LRXFKEUZIPSQTJ-SRZZPIQSSA-N CHEMBL1358778 882662 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36) XFFSCOOTVXBLCK-UHFFFAOYSA-N CHEMBL300172 188021 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)/b29-27+,30-28+ XFFSCOOTVXBLCK-QAVVBOBSSA-N CHEMBL1325256 849140 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-] InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/b15-14- YVJPMMYYRNHJAU-PFONDFGASA-N CHEMBL1428964 952848 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-] InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/b15-14+ YVJPMMYYRNHJAU-CCEZHUSRSA-N CHEMBL100848 267384 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20- NCEXYHBECQHGNR-MRCUWXFGSA-N CHEMBL421 101223 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ NCEXYHBECQHGNR-QZQOTICOSA-N CHEMBL1736614 1217345 OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1 InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27) YQIGCNRBMYEJID-UHFFFAOYSA-N CHEMBL189871 416279 OC(=O)c1ccc(CCN2CCN(C\C=C\c3ccc(Cl)cc3)CC2)cc1 InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+ YQIGCNRBMYEJID-OWOJBTEDSA-N CHEMBL1470978 994862 O=C(Oc1cccc(\C=N\Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)c1)c5occc5 InChI=1S/C25H23N7O4/c33-22(21-10-5-13-35-21)36-20-9-4-6-18(16-20)17-26-31-24-28-23(27-19-7-2-1-3-8-19)29-25(30-24)32-11-14-34-15-12-32/h1-10,13,16-17H,11-12,14-15H2,(H2,27,28,29,30,31) GJSQVQUKCXYAMW-UHFFFAOYSA-N CHEMBL1896972 1337543 O=C(Oc1cccc(\C=N\Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)c1)c5occc5 InChI=1S/C25H23N7O4/c33-22(21-10-5-13-35-21)36-20-9-4-6-18(16-20)17-26-31-24-28-23(27-19-7-2-1-3-8-19)29-25(30-24)32-11-14-34-15-12-32/h1-10,13,16-17H,11-12,14-15H2,(H2,27,28,29,30,31)/b26-17+ GJSQVQUKCXYAMW-YZSQISJMSA-N CHEMBL1304597 828481 OC(=O)c1ccc(N\N=C\c2cn(Cc3ccc(F)cc3)c4ccccc24)cc1 InChI=1S/C23H18FN3O2/c24-19-9-5-16(6-10-19)14-27-15-18(21-3-1-2-4-22(21)27)13-25-26-20-11-7-17(8-12-20)23(28)29/h1-13,15,26H,14H2,(H,28,29) LDDVZIKVICTNPY-UHFFFAOYSA-N CHEMBL1870966 1311537 OC(=O)c1ccc(N\N=C\c2cn(Cc3ccc(F)cc3)c4ccccc24)cc1 InChI=1S/C23H18FN3O2/c24-19-9-5-16(6-10-19)14-27-15-18(21-3-1-2-4-22(21)27)13-25-26-20-11-7-17(8-12-20)23(28)29/h1-13,15,26H,14H2,(H,28,29)/b25-13+ LDDVZIKVICTNPY-DHRITJCHSA-N CHEMBL1463469 987353 OC(=O)c1ccc(N\N=C\c2c[nH]c3ccccc23)cc1 InChI=1S/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21) DAXYZVVAVPRWNS-UHFFFAOYSA-N CHEMBL1869875 1310446 OC(=O)c1ccc(N\N=C\c2c[nH]c3ccccc23)cc1 InChI=1S/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10+ DAXYZVVAVPRWNS-VCHYOVAHSA-N CHEMBL446857 613349 O=C(OCc1cn(C[C@H]2O[C@H]([C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c4ccccc4)[C@H]2OC(=O)c5ccccc5)C6=CC(=O)C=CC6=O)nn1)c7cccc(c7)C(=O)OCc8cn(C[C@H]9O[C@@H]([C@H](OC(=O)c%10ccccc%10)[C@H](OC(=O)c%11ccccc%11)[C@@H]9OC(=O)c%12ccccc%12)C%13=CC(=O)C=CC%13=O)nn8 InChI=1S/C80H60N6O22/c87-57-34-36-61(89)59(39-57)65-69(105-77(95)49-24-11-3-12-25-49)71(107-79(97)51-28-15-5-16-29-51)67(103-75(93)47-20-7-1-8-21-47)63(101-65)43-85-41-55(81-83-85)45-99-73(91)53-32-19-33-54(38-53)74(92)100-46-56-42-86(84-82-56)44-64-68(104-76(94)48-22-9-2-10-23-48)72(108-80(98)52-30-17-6-18-31-52)70(106-78(96)50-26-13-4-14-27-50)66(102-64)60-40-58(88)35-37-62(60)90/h1-42,63-72H,43-46H2/t63-,64-,65+,66+,67-,68-,69+,70+,71+,72+/m1/s1 IKMWLSQXQUAMAX-DNBXICDXSA-N CHEMBL510405 613350 O=C(OCc1cn(C[C@H]2O[C@H]([C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c4ccccc4)[C@H]2OC(=O)c5ccccc5)C6=CC(=O)C=CC6=O)nn1)c7cccc(c7)C(=O)OCc8cn(C[C@H]9O[C@@H]([C@H](OC(=O)c%10ccccc%10)[C@H](OC(=O)c%11ccccc%11)[C@@H]9OC(=O)c%12ccccc%12)C%13=CC(=O)C=CC%13=O)nn8 InChI=1S/C80H60N6O22/c87-57-34-36-61(89)59(39-57)65-69(105-77(95)49-24-11-3-12-25-49)71(107-79(97)51-28-15-5-16-29-51)67(103-75(93)47-20-7-1-8-21-47)63(101-65)43-85-41-55(81-83-85)45-99-73(91)53-32-19-33-54(38-53)74(92)100-46-56-42-86(84-82-56)44-64-68(104-76(94)48-22-9-2-10-23-48)72(108-80(98)52-30-17-6-18-31-52)70(106-78(96)50-26-13-4-14-27-50)66(102-64)60-40-58(88)35-37-62(60)90/h1-42,63-72H,43-46H2/t63-,64-,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1 IKMWLSQXQUAMAX-SKRYKTNVSA-N CHEMBL1361116 885000 OC(=O)\C=C\C(=O)Nc1ccc(cc1)c2ccccc2 InChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,17,18)(H,19,20)/b11-10+ VBPLXBPDWJLQFZ-ZHACJKMWSA-N CHEMBL1446894 970778 OC(=O)\C=C\C(=O)Nc1ccc(cc1)c2ccccc2 InChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,17,18)(H,19,20) VBPLXBPDWJLQFZ-UHFFFAOYSA-N CHEMBL1615658 1138609 OC(=O)C[C@@H]1CC[C@@H](OO1)[C@@H]2CC[C@H](CCCCCCCC\C=C/C=C/CCCC=C)O2 InChI=1S/C27H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29/h2,6-9,23-26H,1,3-5,10-22H2,(H,28,29)/b7-6+,9-8-/t23-,24-,25+,26-/m0/s1 CXEJJFRGPIOFCG-HZZQDWJISA-N CHEMBL478714 607562 OC(=O)C[C@@H]1CC[C@@H](OO1)[C@@H]2CC[C@H](CCCCCCCC\C=C/C=C/CCCC=C)O2 InChI=1S/C27H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29/h2,6-9,23-26H,1,3-5,10-22H2,(H,28,29)/b7-6+,9-8-/t23-,24+,25+,26+/m1/s1 CXEJJFRGPIOFCG-GNFMAMDUSA-N CHEMBL1814638 1269683 OC(=O)CCN1C(=S)S\C(=C\c2ccccc2)\C1=O InChI=1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8+ MGSYHFSSOOVWOY-CSKARUKUSA-N CHEMBL1823810 1273905 OC(=O)CCN1C(=S)S\C(=C\c2ccccc2)\C1=O InChI=1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8+ MGSYHFSSOOVWOY-CSKARUKUSA-N CHEMBL102265 267413 OC(=O)CCNC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19- IPOKCKJONYRRHP-VXPUYCOJSA-N CHEMBL1201346 775297 OC(=O)CCNC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+ IPOKCKJONYRRHP-FMQUCBEESA-N CHEMBL1208641 782592 OC(=O)CCNC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26) IPOKCKJONYRRHP-UHFFFAOYSA-N CHEMBL1788286 1251950 O=C(O[C@@H]1CN2CCC1CC2)C3c4ccccc4Oc5ccccc35 InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m1/s1 DAIWBMZPSVQRCH-LJQANCHMSA-N CHEMBL549577 660592 O=C(O[C@@H]1CN2CCC1CC2)C3c4ccccc4Oc5ccccc35 InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/t19-/m0/s1 DAIWBMZPSVQRCH-IBGZPJMESA-N CHEMBL606901 709877 O=C(O[C@@H]1CN2CCC1CC2)N3CCc4ccccc4[C@@H]3c5ccccc5 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m1/s1 FBOUYBDGKBSUES-FGZHOGPDSA-N CHEMBL606902 709878 O=C(O[C@@H]1CN2CCC1CC2)N3CCc4ccccc4[C@@H]3c5ccccc5 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22+/m1/s1 FBOUYBDGKBSUES-YADHBBJMSA-N CHEMBL606903 709879 O=C(O[C@@H]1CN2CCC1CC2)N3CCc4ccccc4[C@H]3c5ccsc5 InChI=1S/C21H24N2O2S/c24-21(25-19-13-22-9-5-16(19)6-10-22)23-11-7-15-3-1-2-4-18(15)20(23)17-8-12-26-14-17/h1-4,8,12,14,16,19-20H,5-7,9-11,13H2/t19-,20-/m0/s1 JKZSORGVLCRTAY-PMACEKPBSA-N CHEMBL606904 709880 O=C(O[C@@H]1CN2CCC1CC2)N3CCc4ccccc4[C@H]3c5ccsc5 InChI=1S/C21H24N2O2S/c24-21(25-19-13-22-9-5-16(19)6-10-22)23-11-7-15-3-1-2-4-18(15)20(23)17-8-12-26-14-17/h1-4,8,12,14,16,19-20H,5-7,9-11,13H2/t19-,20+/m0/s1 JKZSORGVLCRTAY-VQTJNVASSA-N CHEMBL63865 202316 OC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2 InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m1/s1 RRONHWAVOYADJL-OAHLLOKOSA-N CHEMBL66143 202359 OC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2 InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1 RRONHWAVOYADJL-HNNXBMFYSA-N CHEMBL1607936 1131820 OC(=O)COc1ccc(Br)cc1\C=N\Nc2ccccn2 InChI=1S/C14H12BrN3O3/c15-11-4-5-12(21-9-14(19)20)10(7-11)8-17-18-13-3-1-2-6-16-13/h1-8H,9H2,(H,16,18)(H,19,20) GMFYYSUEPKYPRH-UHFFFAOYSA-N CHEMBL386358 461069 OC(=O)COc1ccc(Br)cc1\C=N\Nc2ccccn2 InChI=1S/C14H12BrN3O3/c15-11-4-5-12(21-9-14(19)20)10(7-11)8-17-18-13-3-1-2-6-16-13/h1-8H,9H2,(H,16,18)(H,19,20)/b17-8+ GMFYYSUEPKYPRH-CAOOACKPSA-N CHEMBL1337093 860977 OC(=O)COc1ccccc1\C=N\NC(=O)c2ccc(cc2)c3ccccc3 InChI=1S/C22H18N2O4/c25-21(26)15-28-20-9-5-4-8-19(20)14-23-24-22(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2,(H,24,27)(H,25,26) LPCCIPUGXPQFBF-UHFFFAOYSA-N CHEMBL236970 503497 OC(=O)COc1ccccc1\C=N\NC(=O)c2ccc(cc2)c3ccccc3 InChI=1S/C22H18N2O4/c25-21(26)15-28-20-9-5-4-8-19(20)14-23-24-22(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2,(H,24,27)(H,25,26)/b23-14+ LPCCIPUGXPQFBF-OEAKJJBVSA-N CHEMBL1389283 913167 OC(=O)COc1ccc(\C=N\NC(=O)c2ccc(cc2)c3csc(Nc4ccc(Cl)cc4)n3)cc1 InChI=1S/C25H19ClN4O4S/c26-19-7-9-20(10-8-19)28-25-29-22(15-35-25)17-3-5-18(6-4-17)24(33)30-27-13-16-1-11-21(12-2-16)34-14-23(31)32/h1-13,15H,14H2,(H,28,29)(H,30,33)(H,31,32) TXWSATBBJRPVTL-UHFFFAOYSA-N CHEMBL1701224 1181955 OC(=O)COc1ccc(\C=N\NC(=O)c2ccc(cc2)c3csc(Nc4ccc(Cl)cc4)n3)cc1 InChI=1S/C25H19ClN4O4S/c26-19-7-9-20(10-8-19)28-25-29-22(15-35-25)17-3-5-18(6-4-17)24(33)30-27-13-16-1-11-21(12-2-16)34-14-23(31)32/h1-13,15H,14H2,(H,28,29)(H,30,33)(H,31,32)/b27-13+ TXWSATBBJRPVTL-UVHMKAGCSA-N CHEMBL1351795 875679 O\N=C\c1cc(Cl)ccc1OCc2cccc3ccccc23 InChI=1S/C18H14ClNO2/c19-16-8-9-18(15(10-16)11-20-21)22-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,21H,12H2 LOJFEEAHRJOSBF-UHFFFAOYSA-N CHEMBL1718423 1199154 O\N=C\c1cc(Cl)ccc1OCc2cccc3ccccc23 InChI=1S/C18H14ClNO2/c19-16-8-9-18(15(10-16)11-20-21)22-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,21H,12H2/b20-11+ LOJFEEAHRJOSBF-RGVLZGJSSA-N CHEMBL1580306 1104190 O\N=C\c1cn(nc1c2ccc3OCCOc3c2)c4ccccc4 InChI=1S/C18H15N3O3/c22-19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)24-9-8-23-16/h1-7,10-12,22H,8-9H2 RWLCAOXVHPOAFD-UHFFFAOYSA-N CHEMBL1896042 1336613 O\N=C\c1cn(nc1c2ccc3OCCOc3c2)c4ccccc4 InChI=1S/C18H15N3O3/c22-19-11-14-12-21(15-4-2-1-3-5-15)20-18(14)13-6-7-16-17(10-13)24-9-8-23-16/h1-7,10-12,22H,8-9H2/b19-11+ RWLCAOXVHPOAFD-YBFXNURJSA-N CHEMBL1870845 1311416 O\N=C\c1cn(nc1c2cccnc2)c3ccccc3 InChI=1S/C15H12N4O/c20-17-10-13-11-19(14-6-2-1-3-7-14)18-15(13)12-5-4-8-16-9-12/h1-11,20H/b17-10+ GGZFYSSQFBVNDT-LICLKQGHSA-N CHEMBL1900898 1341469 O\N=C\c1cn(nc1c2cccnc2)c3ccccc3 InChI=1S/C15H12N4O/c20-17-10-13-11-19(14-6-2-1-3-7-14)18-15(13)12-5-4-8-16-9-12/h1-11,20H GGZFYSSQFBVNDT-UHFFFAOYSA-N CHEMBL1710287 1191018 O\N=C(\Cc1ccnc2ccccc12)/C(=O)O InChI=1S/C12H10N2O3/c15-12(16)11(14-17)7-8-5-6-13-10-4-2-1-3-9(8)10/h1-6,17H,7H2,(H,15,16) RQUIQZCARLEUHE-UHFFFAOYSA-N CHEMBL1741677 1220563 O\N=C(\Cc1ccnc2ccccc12)/C(=O)O InChI=1S/C12H10N2O3/c15-12(16)11(14-17)7-8-5-6-13-10-4-2-1-3-9(8)10/h1-6,17H,7H2,(H,15,16)/b14-11- RQUIQZCARLEUHE-KAMYIIQDSA-N CHEMBL1532158 1056042 O\N=C(\Cc1c[nH]nn1)/C(=O)O InChI=1S/C5H6N4O3/c10-5(11)4(8-12)1-3-2-6-9-7-3/h2,12H,1H2,(H,10,11)(H,6,7,9)/b8-4- PMFKQZGFOMVNMB-YWEYNIOJSA-N CHEMBL1610726 1134610 O\N=C(\Cc1c[nH]nn1)/C(=O)O InChI=1S/C5H6N4O3/c10-5(11)4(8-12)1-3-2-6-9-7-3/h2,12H,1H2,(H,10,11)(H,6,7,9) PMFKQZGFOMVNMB-UHFFFAOYSA-N CHEMBL1289878 816288 O\N=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CC4)ncnc23 InChI=1S/C13H16N6O4/c20-9-7(3-17-22)23-13(10(9)21)19-5-16-8-11(18-6-1-2-6)14-4-15-12(8)19/h3-7,9-10,13,20-22H,1-2H2,(H,14,15,18)/t7-,9-,10-,13-/m1/s1 OEKBYZZVMMPVQQ-QYVSTXNMSA-N CHEMBL205933 441916 O\N=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CC4)ncnc23 InChI=1S/C13H16N6O4/c20-9-7(3-17-22)23-13(10(9)21)19-5-16-8-11(18-6-1-2-6)14-4-15-12(8)19/h3-7,9-10,13,20-22H,1-2H2,(H,14,15,18)/b17-3+/t7-,9-,10-,13-/m1/s1 OEKBYZZVMMPVQQ-WVTUPXKOSA-N CHEMBL1467546 991430 O\N=C(/C(=O)NCCc1ccccc1)\c2ccccc2 InChI=1S/C16H16N2O2/c19-16(15(18-20)14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10,20H,11-12H2,(H,17,19) QMDWKFOHFWAXQV-UHFFFAOYSA-N CHEMBL1896260 1336831 O\N=C(/C(=O)NCCc1ccccc1)\c2ccccc2 InChI=1S/C16H16N2O2/c19-16(15(18-20)14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10,20H,11-12H2,(H,17,19)/b18-15- QMDWKFOHFWAXQV-SDXDJHTJSA-N CHEMBL1592370 1116254 O\N=C\C(=O)NCCCCNC(=O)\C=N\O InChI=1S/C8H14N4O4/c13-7(5-11-15)9-3-1-2-4-10-8(14)6-12-16/h5-6,15-16H,1-4H2,(H,9,13)(H,10,14)/b11-5+,12-6+ CYDWOSRBPHFUSQ-YDWXAUTNSA-N CHEMBL1866843 1307414 O\N=C\C(=O)NCCCCNC(=O)\C=N\O InChI=1S/C8H14N4O4/c13-7(5-11-15)9-3-1-2-4-10-8(14)6-12-16/h5-6,15-16H,1-4H2,(H,9,13)(H,10,14) CYDWOSRBPHFUSQ-UHFFFAOYSA-N CHEMBL1458157 982041 [O-][N+](=O)c1ccc(cc1)c2oc(\C=N\c3c(nc4ccccn34)c5occc5)cc2 InChI=1S/C22H14N4O4/c27-26(28)16-8-6-15(7-9-16)18-11-10-17(30-18)14-23-22-21(19-4-3-13-29-19)24-20-5-1-2-12-25(20)22/h1-14H YLUGBLWPEQPYRP-UHFFFAOYSA-N CHEMBL1710520 1191251 [O-][N+](=O)c1ccc(cc1)c2oc(\C=N\c3c(nc4ccccn34)c5occc5)cc2 InChI=1S/C22H14N4O4/c27-26(28)16-8-6-15(7-9-16)18-11-10-17(30-18)14-23-22-21(19-4-3-13-29-19)24-20-5-1-2-12-25(20)22/h1-14H/b23-14+ YLUGBLWPEQPYRP-OEAKJJBVSA-N CHEMBL1885470 1326041 [O-][N+](=O)c1ccccc1\C=C\2/Cc3ccccc3C2=O InChI=1S/C16H11NO3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2 CVCZIDNJPIBPLJ-UHFFFAOYSA-N CHEMBL322852 273358 [O-][N+](=O)c1ccccc1\C=C\2/Cc3ccccc3C2=O InChI=1S/C16H11NO3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2/b13-10+ CVCZIDNJPIBPLJ-JLHYYAGUSA-N CHEMBL1519763 1043647 [O-][N+](=O)c1ccccc1\C=C\C=N\Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3ccc(Cl)cc3 InChI=1S/C21H16ClN5O6S/c22-16-7-9-17(10-8-16)25-34(32,33)18-11-12-19(21(14-18)27(30)31)24-23-13-3-5-15-4-1-2-6-20(15)26(28)29/h1-14,24-25H/b5-3+,23-13? FUXBCYQCVKTGCT-TWWMWVSZSA-N CHEMBL1732085 1212816 [O-][N+](=O)c1ccccc1\C=C\C=N\Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3ccc(Cl)cc3 InChI=1S/C21H16ClN5O6S/c22-16-7-9-17(10-8-16)25-34(32,33)18-11-12-19(21(14-18)27(30)31)24-23-13-3-5-15-4-1-2-6-20(15)26(28)29/h1-14,24-25H/b5-3+,23-13+ FUXBCYQCVKTGCT-JQIUPULWSA-N CHEMBL1530223 1054107 [O-][N+](=O)c1ccccc1\C=C\C=N\NC(=O)c2ccncc2 InChI=1S/C15H12N4O3/c20-15(13-7-10-16-11-8-13)18-17-9-3-5-12-4-1-2-6-14(12)19(21)22/h1-11H,(H,18,20)/b5-3+,17-9? ZADZPMDXYSNLMR-CFVHLLPYSA-N CHEMBL573319 669759 [O-][N+](=O)c1ccccc1\C=C\C=N\NC(=O)c2ccncc2 InChI=1S/C15H12N4O3/c20-15(13-7-10-16-11-8-13)18-17-9-3-5-12-4-1-2-6-14(12)19(21)22/h1-11H,(H,18,20)/b5-3+,17-9+ ZADZPMDXYSNLMR-AHEHSYJASA-N CHEMBL1290138 816551 [O-][N+](=O)c1ccccc1\C=C\C=N\NC(=O)Cc2ccccc2 InChI=1S/C17H15N3O3/c21-17(13-14-7-2-1-3-8-14)19-18-12-6-10-15-9-4-5-11-16(15)20(22)23/h1-12H,13H2,(H,19,21)/b10-6+,18-12+ XLKQVWPGAKEAGG-PDDUZAPNSA-N CHEMBL1430466 954350 [O-][N+](=O)c1ccccc1\C=C\C=N\NC(=O)Cc2ccccc2 InChI=1S/C17H15N3O3/c21-17(13-14-7-2-1-3-8-14)19-18-12-6-10-15-9-4-5-11-16(15)20(22)23/h1-12H,13H2,(H,19,21)/b10-6+,18-12? XLKQVWPGAKEAGG-VJELGXTLSA-N CHEMBL1213744 785590 [O-][N+](=O)c1cc(ccc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H17ClN4O2/c16-12-7-6-11(10-15(12)20(21)22)17-18-13-4-3-9-19-8-2-1-5-14(13)19/h6-7,10H,1-5,8-9H2/b18-17+ DPXORKPOVGXYOC-ISLYRVAYSA-N CHEMBL489982 592006 [O-][N+](=O)c1cc(ccc1Cl)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H17ClN4O2/c16-12-7-6-11(10-15(12)20(21)22)17-18-13-4-3-9-19-8-2-1-5-14(13)19/h6-7,10H,1-5,8-9H2/b18-17- DPXORKPOVGXYOC-ZCXUNETKSA-N CHEMBL1509010 1032894 [O-][N+](=O)c1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10N4O3/c18-13(10-5-7-14-8-6-10)16-15-9-11-3-1-2-4-12(11)17(19)20/h1-9H,(H,16,18) NXYCDDZNBGFGMD-UHFFFAOYSA-N CHEMBL522922 595035 [O-][N+](=O)c1ccccc1\C=N\NC(=O)c2ccncc2 InChI=1S/C13H10N4O3/c18-13(10-5-7-14-8-6-10)16-15-9-11-3-1-2-4-12(11)17(19)20/h1-9H,(H,16,18)/b15-9+ NXYCDDZNBGFGMD-OQLLNIDSSA-N CHEMBL1442888 966772 [O-][N+](=O)c1ccccc1\C=N\NC(=O)c2cnccn2 InChI=1S/C12H9N5O3/c18-12(10-8-13-5-6-14-10)16-15-7-9-3-1-2-4-11(9)17(19)20/h1-8H,(H,16,18) WVMAGODKUKYCTR-UHFFFAOYSA-N CHEMBL585374 674627 [O-][N+](=O)c1ccccc1\C=N\NC(=O)c2cnccn2 InChI=1S/C12H9N5O3/c18-12(10-8-13-5-6-14-10)16-15-7-9-3-1-2-4-11(9)17(19)20/h1-8H,(H,16,18)/b15-7+ WVMAGODKUKYCTR-VIZOYTHASA-N CHEMBL1698427 1179158 [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2ccccc2 InChI=1S/C15H11NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H QLXBMZAOTHBHSM-UHFFFAOYSA-N CHEMBL286151 146197 [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2ccccc2 InChI=1S/C15H11NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H/b11-6+ QLXBMZAOTHBHSM-IZZDOVSWSA-N CHEMBL1288943 815344 [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2occc2 InChI=1S/C13H9NO4/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+ IHVZZXXTLZVZKT-BQYQJAHWSA-N CHEMBL1714246 1194977 [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2occc2 InChI=1S/C13H9NO4/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H IHVZZXXTLZVZKT-UHFFFAOYSA-N CHEMBL1578544 1102428 [O-][N+](=O)c1ccc(cc1)C(=O)N\N=C\c2ccccn2 InChI=1S/C13H10N4O3/c18-13(10-4-6-12(7-5-10)17(19)20)16-15-9-11-3-1-2-8-14-11/h1-9H,(H,16,18) SSGCHTFAHFBUJG-UHFFFAOYSA-N CHEMBL255067 518439 [O-][N+](=O)c1ccc(cc1)C(=O)N\N=C\c2ccccn2 InChI=1S/C13H10N4O3/c18-13(10-4-6-12(7-5-10)17(19)20)16-15-9-11-3-1-2-8-14-11/h1-9H,(H,16,18)/b15-9+ SSGCHTFAHFBUJG-OQLLNIDSSA-N CHEMBL1213681 785527 [O-][N+](=O)c1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18N4O2/c20-19(21)13-8-6-12(7-9-13)16-17-14-4-3-11-18-10-2-1-5-15(14)18/h6-9H,1-5,10-11H2/b17-16+ HUVXSNOERNVSAU-WUKNDPDISA-N CHEMBL505701 592004 [O-][N+](=O)c1ccc(cc1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18N4O2/c20-19(21)13-8-6-12(7-9-13)16-17-14-4-3-11-18-10-2-1-5-15(14)18/h6-9H,1-5,10-11H2/b17-16- HUVXSNOERNVSAU-MSUUIHNZSA-N CHEMBL1213680 785526 [O-][N+](=O)c1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18N4O2/c20-19(21)13-6-3-5-12(11-13)16-17-14-7-4-10-18-9-2-1-8-15(14)18/h3,5-6,11H,1-2,4,7-10H2/b17-16+ QHKJYAAWNVZTFE-WUKNDPDISA-N CHEMBL489981 592003 [O-][N+](=O)c1cccc(c1)N=NC2=C3CCCCN3CCC2 InChI=1S/C15H18N4O2/c20-19(21)13-6-3-5-12(11-13)16-17-14-7-4-10-18-9-2-1-8-15(14)18/h3,5-6,11H,1-2,4,7-10H2/b17-16- QHKJYAAWNVZTFE-MSUUIHNZSA-N CHEMBL1214812 786669 [O-][N+](=O)c1cccc(c1)N=NC2=C3CCCN3CCC2 InChI=1S/C14H16N4O2/c19-18(20)12-5-1-4-11(10-12)15-16-13-6-2-8-17-9-3-7-14(13)17/h1,4-5,10H,2-3,6-9H2/b16-15+ MHZNEZLJJUVZII-FOCLMDBBSA-N CHEMBL522753 592010 [O-][N+](=O)c1cccc(c1)N=NC2=C3CCCN3CCC2 InChI=1S/C14H16N4O2/c19-18(20)12-5-1-4-11(10-12)15-16-13-6-2-8-17-9-3-7-14(13)17/h1,4-5,10H,2-3,6-9H2/b16-15- MHZNEZLJJUVZII-NXVVXOECSA-N CHEMBL1381190 905074 [O-][N+](=O)c1ccccc1N\N=C\c2c[nH]c3ccccc23 InChI=1S/C15H12N4O2/c20-19(21)15-8-4-3-7-14(15)18-17-10-11-9-16-13-6-2-1-5-12(11)13/h1-10,16,18H JZUFKEQJFQIJPR-UHFFFAOYSA-N CHEMBL1892270 1332841 [O-][N+](=O)c1ccccc1N\N=C\c2c[nH]c3ccccc23 InChI=1S/C15H12N4O2/c20-19(21)15-8-4-3-7-14(15)18-17-10-11-9-16-13-6-2-1-5-12(11)13/h1-10,16,18H/b17-10+ JZUFKEQJFQIJPR-LICLKQGHSA-N CHEMBL1490779 1014663 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N\N=C\c2occc2 InChI=1S/C12H8N4O6/c17-12(14-13-7-11-2-1-3-22-11)8-4-9(15(18)19)6-10(5-8)16(20)21/h1-7H,(H,14,17) HQKKTKGCUXHHCK-UHFFFAOYSA-N CHEMBL563957 656035 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N\N=C\c2occc2 InChI=1S/C12H8N4O6/c17-12(14-13-7-11-2-1-3-22-11)8-4-9(15(18)19)6-10(5-8)16(20)21/h1-7H,(H,14,17)/b13-7+ HQKKTKGCUXHHCK-NTUHNPAUSA-N CHEMBL1550186 1074070 [O-][N+](=O)c1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C17H13NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-11H,7-8H2 WEBULUVFDZSBFP-UHFFFAOYSA-N CHEMBL281980 139440 [O-][N+](=O)c1ccc(\C=C\2/CCc3ccccc3C2=O)cc1 InChI=1S/C17H13NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-11H,7-8H2/b14-11+ WEBULUVFDZSBFP-SDNWHVSQSA-N CHEMBL106824 272767 [O-][N+](=O)c1cccc(\C=C\C(=O)c2ccccc2)c1 InChI=1S/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9+ SMFBODMWKWBFOK-MDZDMXLPSA-N CHEMBL1899914 1340485 [O-][N+](=O)c1cccc(\C=C\C(=O)c2ccccc2)c1 InChI=1S/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H SMFBODMWKWBFOK-UHFFFAOYSA-N CHEMBL1698034 1178765 [O-][N+](=O)c1cccc(\C=N\Nc2ccccc2)c1 InChI=1S/C13H11N3O2/c17-16(18)13-8-4-5-11(9-13)10-14-15-12-6-2-1-3-7-12/h1-10,15H FHOAYWBRYJHYIT-UHFFFAOYSA-N CHEMBL307304 209203 [O-][N+](=O)c1cccc(\C=N\Nc2ccccc2)c1 InChI=1S/C13H11N3O2/c17-16(18)13-8-4-5-11(9-13)10-14-15-12-6-2-1-3-7-12/h1-10,15H/b14-10+ FHOAYWBRYJHYIT-GXDHUFHOSA-N CHEMBL1499244 1023128 [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccncc2)c1 InChI=1S/C13H10N4O3/c18-13(11-4-6-14-7-5-11)16-15-9-10-2-1-3-12(8-10)17(19)20/h1-9H,(H,16,18) GTORRVVNCWSJKS-UHFFFAOYSA-N CHEMBL496758 595092 [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccncc2)c1 InChI=1S/C13H10N4O3/c18-13(11-4-6-14-7-5-11)16-15-9-10-2-1-3-12(8-10)17(19)20/h1-9H,(H,16,18)/b15-9+ GTORRVVNCWSJKS-OQLLNIDSSA-N CHEMBL1304435 828319 [O-][N+](=O)c1cccc(\C=N\NC(=O)c2cnccn2)c1 InChI=1S/C12H9N5O3/c18-12(11-8-13-4-5-14-11)16-15-7-9-2-1-3-10(6-9)17(19)20/h1-8H,(H,16,18) VVRJCXDPEFMBRZ-UHFFFAOYSA-N CHEMBL565674 674628 [O-][N+](=O)c1cccc(\C=N\NC(=O)c2cnccn2)c1 InChI=1S/C12H9N5O3/c18-12(11-8-13-4-5-14-11)16-15-7-9-2-1-3-10(6-9)17(19)20/h1-8H,(H,16,18)/b15-7+ VVRJCXDPEFMBRZ-VIZOYTHASA-N CHEMBL1712679 1193410 [O-][N+](=O)c1ccc(\C=N\Nc2ccccc2)cc1 InChI=1S/C13H11N3O2/c17-16(18)13-8-6-11(7-9-13)10-14-15-12-4-2-1-3-5-12/h1-10,15H IXMQSJMHAYPXSV-UHFFFAOYSA-N CHEMBL69572 209175 [O-][N+](=O)c1ccc(\C=N\Nc2ccccc2)cc1 InChI=1S/C13H11N3O2/c17-16(18)13-8-6-11(7-9-13)10-14-15-12-4-2-1-3-5-12/h1-10,15H/b14-10+ IXMQSJMHAYPXSV-GXDHUFHOSA-N CHEMBL1602166 1126050 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccccc2)s1 InChI=1S/C12H9N3O3S/c16-12(9-4-2-1-3-5-9)14-13-8-10-6-7-11(19-10)15(17)18/h1-8H,(H,14,16) BVWZRKIGXVLBJV-UHFFFAOYSA-N CHEMBL239883 506575 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccccc2)s1 InChI=1S/C12H9N3O3S/c16-12(9-4-2-1-3-5-9)14-13-8-10-6-7-11(19-10)15(17)18/h1-8H,(H,14,16)/b13-8+ BVWZRKIGXVLBJV-MDWZMJQESA-N CHEMBL1877086 1317657 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C13H10N4O3/c18-13(11-5-7-14-8-6-11)16-15-9-10-1-3-12(4-2-10)17(19)20/h1-9H,(H,16,18) HLPMEKJZGSAPBE-UHFFFAOYSA-N CHEMBL496759 595093 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccncc2)cc1 InChI=1S/C13H10N4O3/c18-13(11-5-7-14-8-6-11)16-15-9-10-1-3-12(4-2-10)17(19)20/h1-9H,(H,16,18)/b15-9+ HLPMEKJZGSAPBE-OQLLNIDSSA-N CHEMBL1349871 873755 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2cnccn2)cc1 InChI=1S/C12H9N5O3/c18-12(11-8-13-5-6-14-11)16-15-7-9-1-3-10(4-2-9)17(19)20/h1-8H,(H,16,18) WYNIAZGJCLHKPV-UHFFFAOYSA-N CHEMBL566964 674635 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2cnccn2)cc1 InChI=1S/C12H9N5O3/c18-12(11-8-13-5-6-14-11)16-15-7-9-1-3-10(4-2-9)17(19)20/h1-8H,(H,16,18)/b15-7+ WYNIAZGJCLHKPV-VIZOYTHASA-N CHEMBL1796277 1259325 [O-][N+](=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(c1)[N+](=O)[O-] InChI=1S/C16H19N3O4/c20-18(21)13-1-2-14(15(6-13)19(22)23)17-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,17H,3-5,7-9H2 YSUOYKSUUZASPN-UHFFFAOYSA-N CHEMBL1830322 1277027 [O-][N+](=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(c1)[N+](=O)[O-] InChI=1S/C16H19N3O4/c20-18(21)13-1-2-14(15(6-13)19(22)23)17-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,17H,3-5,7-9H2 YSUOYKSUUZASPN-UHFFFAOYSA-N CHEMBL1620297 1143248 [O-][N+](=O)c1ccc(N\N=C\c2sc(nc2c3ccccc3)N4CCOCC4)c(c1)S(=O)(=O)Nc5ccc(Cl)cc5 InChI=1S/C26H23ClN6O5S2/c27-19-6-8-20(9-7-19)31-40(36,37)24-16-21(33(34)35)10-11-22(24)30-28-17-23-25(18-4-2-1-3-5-18)29-26(39-23)32-12-14-38-15-13-32/h1-11,16-17,30-31H,12-15H2 XCRXIIQCSTZITG-UHFFFAOYSA-N CHEMBL1740866 1219917 [O-][N+](=O)c1ccc(N\N=C\c2sc(nc2c3ccccc3)N4CCOCC4)c(c1)S(=O)(=O)Nc5ccc(Cl)cc5 InChI=1S/C26H23ClN6O5S2/c27-19-6-8-20(9-7-19)31-40(36,37)24-16-21(33(34)35)10-11-22(24)30-28-17-23-25(18-4-2-1-3-5-18)29-26(39-23)32-12-14-38-15-13-32/h1-11,16-17,30-31H,12-15H2/b28-17+ XCRXIIQCSTZITG-OGLMXYFKSA-N CHEMBL1321770 845654 [O-][N+](=O)c1ccc(Oc2cccc(\C=N\NC(=O)c3cncc(Br)c3)c2)c(c1)[N+](=O)[O-] InChI=1S/C19H12BrN5O6/c20-14-7-13(10-21-11-14)19(26)23-22-9-12-2-1-3-16(6-12)31-18-5-4-15(24(27)28)8-17(18)25(29)30/h1-11H,(H,23,26) NXGVLZVLFRXGGW-UHFFFAOYSA-N CHEMBL1732228 1212959 [O-][N+](=O)c1ccc(Oc2cccc(\C=N\NC(=O)c3cncc(Br)c3)c2)c(c1)[N+](=O)[O-] InChI=1S/C19H12BrN5O6/c20-14-7-13(10-21-11-14)19(26)23-22-9-12-2-1-3-16(6-12)31-18-5-4-15(24(27)28)8-17(18)25(29)30/h1-11H,(H,23,26)/b22-9+ NXGVLZVLFRXGGW-LSFURLLWSA-N CHEMBL1905090 1345661 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCN(CC2)c3ccccc3)c(c1)[N+](=O)[O-] InChI=1S/C16H16N6O6/c23-20(24)14-6-7-16(15(12-14)21(25)26)28-17-22(27)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7,12H,8-11H2/b22-17- HKATUYHNNHFNJU-XLNRJJMWSA-N CHEMBL209865 453157 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCN(CC2)c3ccccc3)c(c1)[N+](=O)[O-] InChI=1S/C16H16N6O6/c23-20(24)14-6-7-16(15(12-14)21(25)26)28-17-22(27)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7,12H,8-11H2/b22-17+ HKATUYHNNHFNJU-OQKWZONESA-N CHEMBL1188101 762051 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCNCC2)c(c1)[N+](=O)[O-] InChI=1S/C10H12N6O6/c17-14(18)8-1-2-10(9(7-8)15(19)20)22-12-16(21)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2/b16-12+ DXSNYOVMDGRJRI-FOWTUZBSSA-N CHEMBL1626849 1149740 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCNCC2)c(c1)[N+](=O)[O-] InChI=1S/C10H12N6O6/c17-14(18)8-1-2-10(9(7-8)15(19)20)22-12-16(21)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2 DXSNYOVMDGRJRI-UHFFFAOYSA-N CHEMBL1870563 1311134 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCN(CC2)C(=O)OCc3ccccc3)c(c1)[N+](=O)[O-] InChI=1S/C18H18N6O8/c25-18(31-13-14-4-2-1-3-5-14)20-8-10-21(11-9-20)24(30)19-32-17-7-6-15(22(26)27)12-16(17)23(28)29/h1-7,12H,8-11,13H2/b24-19- IQCWTYLWIFKIDP-CLCOLTQESA-N CHEMBL377105 452863 [O-][N+](=O)c1ccc(ON=[N+]([O-])N2CCN(CC2)C(=O)OCc3ccccc3)c(c1)[N+](=O)[O-] InChI=1S/C18H18N6O8/c25-18(31-13-14-4-2-1-3-5-14)20-8-10-21(11-9-20)24(30)19-32-17-7-6-15(22(26)27)12-16(17)23(28)29/h1-7,12H,8-11,13H2/b24-19+ IQCWTYLWIFKIDP-LYBHJNIJSA-N CHEMBL1189513 763463 [O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1 InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+ YVQVOQKFMFRVGR-VGOFMYFVSA-N CHEMBL1622119 1145070 [O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1 InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2 YVQVOQKFMFRVGR-UHFFFAOYSA-N CHEMBL1103 251310 [O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1 InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ PLHJDBGFXBMTGZ-WEVVVXLNSA-N CHEMBL1374738 898622 [O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1 InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2 PLHJDBGFXBMTGZ-UHFFFAOYSA-N CHEMBL1605821 1129705 [O-][N+](=O)c1oc(\C=N\N2CC(=O)NC2=O)cc1 InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) NXFQHRVNIOXGAQ-UHFFFAOYSA-N CHEMBL572 116592 [O-][N+](=O)c1oc(\C=N\N2CC(=O)NC2=O)cc1 InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+ NXFQHRVNIOXGAQ-YCRREMRBSA-N CHEMBL1611315 1135199 [O-][N+](=O)c1oc(\C=N\NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 InChI=1S/C15H12Cl2N4O5/c16-9-1-3-12(11(17)7-9)19-13(22)4-5-14(23)20-18-8-10-2-6-15(26-10)21(24)25/h1-3,6-8H,4-5H2,(H,19,22)(H,20,23) GXFVBSCXISVCHH-UHFFFAOYSA-N CHEMBL1716494 1197225 [O-][N+](=O)c1oc(\C=N\NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 InChI=1S/C15H12Cl2N4O5/c16-9-1-3-12(11(17)7-9)19-13(22)4-5-14(23)20-18-8-10-2-6-15(26-10)21(24)25/h1-3,6-8H,4-5H2,(H,19,22)(H,20,23)/b18-8+ GXFVBSCXISVCHH-QGMBQPNBSA-N CHEMBL1794253 1257884 [O-][N+](=O)c1oc(\C=N\NC(=O)CN2CCOCC2)cc1 InChI=1S/C11H14N4O5/c16-10(8-14-3-5-19-6-4-14)13-12-7-9-1-2-11(20-9)15(17)18/h1-2,7H,3-6,8H2,(H,13,16)/b12-7+ VMDOZZHWILGPKU-KPKJPENVSA-N CHEMBL1905996 1346567 [O-][N+](=O)c1oc(\C=N\NC(=O)CN2CCOCC2)cc1 InChI=1S/C11H14N4O5/c16-10(8-14-3-5-19-6-4-14)13-12-7-9-1-2-11(20-9)15(17)18/h1-2,7H,3-6,8H2,(H,13,16) VMDOZZHWILGPKU-UHFFFAOYSA-N CHEMBL1416142 940026 [O-][N+](=O)c1oc(\C=N\NC(=O)CNc2cccc3ccccc23)cc1 InChI=1S/C17H14N4O4/c22-16(20-19-10-13-8-9-17(25-13)21(23)24)11-18-15-7-3-5-12-4-1-2-6-14(12)15/h1-10,18H,11H2,(H,20,22) ZEUTZRYWGMGMEG-UHFFFAOYSA-N CHEMBL1436964 960848 [O-][N+](=O)c1oc(\C=N\NC(=O)CNc2cccc3ccccc23)cc1 InChI=1S/C17H14N4O4/c22-16(20-19-10-13-8-9-17(25-13)21(23)24)11-18-15-7-3-5-12-4-1-2-6-14(12)15/h1-10,18H,11H2,(H,20,22)/b19-10+ ZEUTZRYWGMGMEG-VXLYETTFSA-N CHEMBL1390213 914097 [O-][N+](=O)c1oc(\C=N\NC(=O)CNc2cccc(c2)[N+](=O)[O-])cc1 InChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19) OTCNRYJGZMAWRN-UHFFFAOYSA-N CHEMBL1729277 1210008 [O-][N+](=O)c1oc(\C=N\NC(=O)CNc2cccc(c2)[N+](=O)[O-])cc1 InChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19)/b15-7+ OTCNRYJGZMAWRN-VIZOYTHASA-N CHEMBL1383377 907261 [O-][N+](=O)c1oc(\C=N\NC(=O)COc2ccccc2)cc1 InChI=1S/C13H11N3O5/c17-12(9-20-10-4-2-1-3-5-10)15-14-8-11-6-7-13(21-11)16(18)19/h1-8H,9H2,(H,15,17) DJYWRBMCFJDFIV-UHFFFAOYSA-N CHEMBL1734063 1214794 [O-][N+](=O)c1oc(\C=N\NC(=O)COc2ccccc2)cc1 InChI=1S/C13H11N3O5/c17-12(9-20-10-4-2-1-3-5-10)15-14-8-11-6-7-13(21-11)16(18)19/h1-8H,9H2,(H,15,17)/b14-8+ DJYWRBMCFJDFIV-RIYZIHGNSA-N CHEMBL1462605 986489 [O-][N+](=O)\C=C/1\NCCN1Cc2ccc(Cl)nc2 InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2 ALNDHUQPXHHNON-UHFFFAOYSA-N CHEMBL1867020 1307591 [O-][N+](=O)\C=C/1\NCCN1Cc2ccc(Cl)nc2 InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7- ALNDHUQPXHHNON-YFHOEESVSA-N CHEMBL1200836 774787 O[N+](=O)[O-].Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1 InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+; WVNOAGNOIPTWPT-NDUABGMUSA-N CHEMBL1455672 979556 O[N+](=O)[O-].Clc1ccc(CO\N=C(/Cn2ccnc2)\c3ccc(Cl)cc3Cl)c(Cl)c1 InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4) WVNOAGNOIPTWPT-UHFFFAOYSA-N CHEMBL1519095 1042979 O=S(=O)(N\N=C/1\CC(Oc2ccccc12)c3ccccc3)c4ccccc4 InChI=1S/C21H18N2O3S/c24-27(25,17-11-5-2-6-12-17)23-22-19-15-21(16-9-3-1-4-10-16)26-20-14-8-7-13-18(19)20/h1-14,21,23H,15H2 VBUXUIBABREPPX-UHFFFAOYSA-N CHEMBL1698686 1179417 O=S(=O)(N\N=C/1\CC(Oc2ccccc12)c3ccccc3)c4ccccc4 InChI=1S/C21H18N2O3S/c24-27(25,17-11-5-2-6-12-17)23-22-19-15-21(16-9-3-1-4-10-16)26-20-14-8-7-13-18(19)20/h1-14,21,23H,15H2/b22-19- VBUXUIBABREPPX-QOCHGBHMSA-N CHEMBL1326619 850503 OS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2 InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13- AJMNDPOSKIBVGX-YPKPFQOOSA-N CHEMBL1521266 1045150 OS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2 InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17) AJMNDPOSKIBVGX-UHFFFAOYSA-N