EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C18H21N5OS/c1-12(2)17-22-21-16-9-8-14(11-23(16)17)25-15-7-5-4-6-13(15)10-20-18(24)19-3/h4-9,11-12H,10H2,1-3H3,(H2,19,20,24)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(N)=O)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][P][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][N][=O][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C17H19N5OS/c1-11(2)16-21-20-15-8-7-13(10-22(15)16)24-14-6-4-3-5-12(14)9-19-17(18)23/h3-8,10-11H,9H2,1-2H3,(H3,18,19,23)
SMILES: COCC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H22N4O2S/c1-13(2)19-22-21-17-9-8-15(11-23(17)19)26-16-7-5-4-6-14(16)10-20-18(24)12-25-3/h4-9,11,13H,10,12H2,1-3H3,(H,20,24)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3C)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring2][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][N][Ring2][Ring1][#C][Ring2][Ring1][N]
InChI: InChI=1S/C25H31N7OS/c1-16(2)23-29-28-21-12-11-18(15-32(21)23)34-19-10-8-7-9-17(19)14-26-24(33)27-22-13-20(25(3,4)5)30-31(22)6/h7-13,15-16H,14H2,1-6H3,(H2,26,27,33)
SMILES: CCCC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H24N4OS/c1-4-7-19(25)21-12-15-8-5-6-9-17(15)26-16-10-11-18-22-23-20(14(2)3)24(18)13-16/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,21,25)
SMILES: CCC(C)NC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C21H27N5OS/c1-5-15(4)23-21(27)22-12-16-8-6-7-9-18(16)28-17-10-11-19-24-25-20(14(2)3)26(19)13-17/h6-11,13-15H,5,12H2,1-4H3,(H2,22,23,27)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3ccccc3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H23N5OS/c1-16(2)22-27-26-21-13-12-19(15-28(21)22)30-20-11-7-6-8-17(20)14-24-23(29)25-18-9-4-3-5-10-18/h3-13,15-16H,14H2,1-2H3,(H2,24,25,29)
SMILES: CCOC(=O)OCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H21N3O3S/c1-4-24-19(23)25-12-14-7-5-6-8-16(14)26-15-9-10-17-20-21-18(13(2)3)22(17)11-15/h5-11,13H,4,12H2,1-3H3
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)c3ccccc3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H22N4OS/c1-16(2)22-26-25-21-13-12-19(15-27(21)22)29-20-11-7-6-10-18(20)14-24-23(28)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,24,28)
SMILES: OCc1ccccc1Sc1ccc2nnc(C3CCC3)n2c1
SELFIES: [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][=Ring1][=N]
InChI: InChI=1S/C17H17N3OS/c21-11-13-4-1-2-7-15(13)22-14-8-9-16-18-19-17(20(16)10-14)12-5-3-6-12/h1-2,4,7-10,12,21H,3,5-6,11H2
SMILES: CC(C)(C)c1nnc2ccc(Sc3ccccc3CO)cn12
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][N][Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C17H19N3OS/c1-17(2,3)16-19-18-15-9-8-13(10-20(15)16)22-14-7-5-4-6-12(14)11-21/h4-10,21H,11H2,1-3H3
SMILES: CCNC(=O)OCc1ccccc1Sc1ccc2nnc(C(C)(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][=Ring1][=N]
InChI: InChI=1S/C20H24N4O2S/c1-5-21-19(25)26-13-14-8-6-7-9-16(14)27-15-10-11-17-22-23-18(20(2,3)4)24(17)12-15/h6-12H,5,13H2,1-4H3,(H,21,25)
SMILES: CCNC(=O)OCc1ccccc1Sc1ccc2nnc(C3CCC3)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][=Ring1][=N]
InChI: InChI=1S/C20H22N4O2S/c1-2-21-20(25)26-13-15-6-3-4-9-17(15)27-16-10-11-18-22-23-19(24(18)12-16)14-7-5-8-14/h3-4,6,9-12,14H,2,5,7-8,13H2,1H3,(H,21,25)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCC#N)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][#N][=C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H20N6OS/c1-13(2)18-24-23-17-8-7-15(12-25(17)18)27-16-6-4-3-5-14(16)11-22-19(26)21-10-9-20/h3-8,12-13H,10-11H2,1-2H3,(H2,21,22,26)
SMILES: CCOC(=O)NCc1ccccc1Sc1ccc2nncn2c1
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2]
InChI: InChI=1S/C16H16N4O2S/c1-2-22-16(21)17-9-12-5-3-4-6-14(12)23-13-7-8-15-19-18-11-20(15)10-13/h3-8,10-11H,2,9H2,1H3,(H,17,21)
SMILES: Cc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C16H17N3S/c1-11(2)16-18-17-15-9-8-13(10-19(15)16)20-14-7-5-4-6-12(14)3/h4-11H,1-3H3
SMILES: CCNC(=O)OCc1ccccc1[S+]([O-])c1ccc2nnc(C(C)(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][=Ring1][=N]
InChI: InChI=1S/C20H24N4O3S/c1-5-21-19(25)27-13-14-8-6-7-9-16(14)28(26)15-10-11-17-22-23-18(20(2,3)4)24(17)12-15/h6-12H,5,13H2,1-4H3,(H,21,25)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCc3ccco3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][N][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H23N5O2S/c1-15(2)21-26-25-20-10-9-18(14-27(20)21)30-19-8-4-3-6-16(19)12-23-22(28)24-13-17-7-5-11-29-17/h3-11,14-15H,12-13H2,1-2H3,(H2,23,24,28)
SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)NCc1ccccc1Sc1ccc2nncn2c1
SELFIES: [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2]
InChI: InChI=1S/C22H25N7OS/c1-22(2,3)18-11-20(28(4)27-18)25-21(30)23-12-15-7-5-6-8-17(15)31-16-9-10-19-26-24-14-29(19)13-16/h5-11,13-14H,12H2,1-4H3,(H2,23,25,30)
SMILES: CC(C)c1nnc2ccc(Sc3ccc(F)cc3CO)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][#C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][=C][N][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C16H16FN3OS/c1-10(2)16-19-18-15-6-4-13(8-20(15)16)22-14-5-3-12(17)7-11(14)9-21/h3-8,10,21H,9H2,1-2H3
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3nc4ccccc4[nH]3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][N][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C24H23N7OS/c1-15(2)22-30-29-21-12-11-17(14-31(21)22)33-20-10-6-3-7-16(20)13-25-24(32)28-23-26-18-8-4-5-9-19(18)27-23/h3-12,14-15H,13H2,1-2H3,(H3,25,26,27,28,32)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCc3ccccc3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H25N5OS/c1-17(2)23-28-27-22-13-12-20(16-29(22)23)31-21-11-7-6-10-19(21)15-26-24(30)25-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3,(H2,25,26,30)
SMILES: COCCCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C21H27N5O2S/c1-15(2)20-25-24-19-10-9-17(14-26(19)20)29-18-8-5-4-7-16(18)13-23-21(27)22-11-6-12-28-3/h4-5,7-10,14-15H,6,11-13H2,1-3H3,(H2,22,23,27)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)on3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring2][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][=C][N][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C24H28N6O2S/c1-15(2)22-28-27-21-11-10-17(14-30(21)22)33-18-9-7-6-8-16(18)13-25-23(31)26-20-12-19(32-29-20)24(3,4)5/h6-12,14-15H,13H2,1-5H3,(H2,25,26,29,31)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCC3CCC(C#N)CC3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][=C][N][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C25H30N6OS/c1-17(2)24-30-29-23-12-11-21(16-31(23)24)33-22-6-4-3-5-20(22)15-28-25(32)27-14-19-9-7-18(13-26)8-10-19/h3-6,11-12,16-19H,7-10,14-15H2,1-2H3,(H2,27,28,32)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCCc3ccccn3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C24H26N6OS/c1-17(2)23-29-28-22-11-10-20(16-30(22)23)32-21-9-4-3-7-18(21)15-27-24(31)26-14-12-19-8-5-6-13-25-19/h3-11,13,16-17H,12,14-15H2,1-2H3,(H2,26,27,31)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3ccn[nH]3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][NH1][Ring1][Branch1][=C][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H21N7OS/c1-13(2)19-26-25-18-8-7-15(12-27(18)19)29-16-6-4-3-5-14(16)11-21-20(28)23-17-9-10-22-24-17/h3-10,12-13H,11H2,1-2H3,(H3,21,22,23,24,28)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3C=O)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O][=C][N][Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C16H15N3OS/c1-11(2)16-18-17-15-8-7-13(9-19(15)16)21-14-6-4-3-5-12(14)10-20/h3-11H,1-2H3
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NCCc3cnc[nH]3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][N][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H25N7OS/c1-15(2)21-28-27-20-8-7-18(13-29(20)21)31-19-6-4-3-5-16(19)11-25-22(30)24-10-9-17-12-23-14-26-17/h3-8,12-15H,9-11H2,1-2H3,(H,23,26)(H2,24,25,30)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)NC(C)c3ccccc3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C25H27N5OS/c1-17(2)24-29-28-23-14-13-21(16-30(23)24)32-22-12-8-7-11-20(22)15-26-25(31)27-18(3)19-9-5-4-6-10-19/h4-14,16-18H,15H2,1-3H3,(H2,26,27,31)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3C(C)O)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][#C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][=C][N][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C17H19N3OS/c1-11(2)17-19-18-16-9-8-13(10-20(16)17)22-15-7-5-4-6-14(15)12(3)21/h4-12,21H,1-3H3
SMILES: CC(O)CNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H25N5O2S/c1-13(2)19-24-23-18-9-8-16(12-25(18)19)28-17-7-5-4-6-15(17)11-22-20(27)21-10-14(3)26/h4-9,12-14,26H,10-11H2,1-3H3,(H2,21,22,27)
SMILES: CCOC(=O)/C=C/c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H21N3O2S/c1-4-25-19(24)12-9-15-7-5-6-8-17(15)26-16-10-11-18-21-22-20(14(2)3)23(18)13-16/h5-14H,4H2,1-3H3/b12-9+
SMILES: CCNC(=O)OCc1cc(F)ccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H21FN4O2S/c1-4-21-19(25)26-11-13-9-14(20)5-7-16(13)27-15-6-8-17-22-23-18(12(2)3)24(17)10-15/h5-10,12H,4,11H2,1-3H3,(H,21,25)
SMILES: CC(C)(C)c1nnc2ccc(Sc3ccccc3CNc3cc[nH]n3)cn12
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H22N6S/c1-20(2,3)19-25-24-18-9-8-15(13-26(18)19)27-16-7-5-4-6-14(16)12-21-17-10-11-22-23-17/h4-11,13H,12H2,1-3H3,(H2,21,22,23)
SMILES: CC(C)(C)c1nnc2ccc(Sc3ccccc3CNc3ccon3)cn12
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][O][N][=Ring1][Branch1][=C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H21N5OS/c1-20(2,3)19-23-22-18-9-8-15(13-25(18)19)27-16-7-5-4-6-14(16)12-21-17-10-11-26-24-17/h4-11,13H,12H2,1-3H3,(H,21,24)
SMILES: CC(C)c1nnc2ccc(Sc3cccc(F)c3CO)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][#C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][O][=C][N][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C16H16FN3OS/c1-10(2)16-19-18-15-7-6-11(8-20(15)16)22-14-5-3-4-13(17)12(14)9-21/h3-8,10,21H,9H2,1-2H3
SMILES: CCNC(=O)OCc1c(F)cccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H21FN4O2S/c1-4-21-19(25)26-11-14-15(20)6-5-7-16(14)27-13-8-9-17-22-23-18(12(2)3)24(17)10-13/h5-10,12H,4,11H2,1-3H3,(H,21,25)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3/C=C/C(=O)O)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][P][S][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C18H17N3O2S/c1-12(2)18-20-19-16-9-8-14(11-21(16)18)24-15-6-4-3-5-13(15)7-10-17(22)23/h3-12H,1-2H3,(H,22,23)/b10-7+
SMILES: CCNC(=O)/C=C/c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H22N4OS/c1-4-21-19(25)12-9-15-7-5-6-8-17(15)26-16-10-11-18-22-23-20(14(2)3)24(18)13-16/h5-14H,4H2,1-3H3,(H,21,25)/b12-9+
SMILES: CCCC#CC(O)c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][C][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C21H23N3OS/c1-4-5-6-10-18(25)17-9-7-8-11-19(17)26-16-12-13-20-22-23-21(15(2)3)24(20)14-16/h7-9,11-15,18,25H,4-5H2,1-3H3
SMILES: CCCC#CC(=O)c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][C][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C21H21N3OS/c1-4-5-6-10-18(25)17-9-7-8-11-19(17)26-16-12-13-20-22-23-21(15(2)3)24(20)14-16/h7-9,11-15H,4-5H2,1-3H3
SMILES: CCCC1C=C(c2ccccc2Sc2ccc3nnc(C(C)C)n3c2)NN1
SELFIES: [C][C][C][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N][N][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H25N5S/c1-4-7-15-12-18(23-22-15)17-8-5-6-9-19(17)27-16-10-11-20-24-25-21(14(2)3)26(20)13-16/h5-6,8-15,22-23H,4,7H2,1-3H3
SMILES: CCc1nnc(NCc2ccccc2Sc2ccc3nnc(C(C)(C)C)n3n2)s1
SELFIES: [C][C][C][=N][N][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][=Ring1][=N][S][Ring2][Ring1][O]
InChI: InChI=1S/C20H23N7S2/c1-5-16-23-25-19(29-16)21-12-13-8-6-7-9-14(13)28-17-11-10-15-22-24-18(20(2,3)4)27(15)26-17/h6-11H,5,12H2,1-4H3,(H,21,25)
SMILES: CCCc1cc(-c2ccccc2Sc2ccc3nnc(C(C)C)n3c2)on1
SELFIES: [C][C][C][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N][O][N][=Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H22N4OS/c1-4-7-15-12-18(26-24-15)17-8-5-6-9-19(17)27-16-10-11-20-22-23-21(14(2)3)25(20)13-16/h5-6,8-14H,4,7H2,1-3H3
SMILES: CC#CC(O)c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H19N3OS/c1-4-7-16(23)15-8-5-6-9-17(15)24-14-10-11-18-20-21-19(13(2)3)22(18)12-14/h5-6,8-13,16,23H,1-3H3
SMILES: C=CCC(O)c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H21N3OS/c1-4-7-16(23)15-8-5-6-9-17(15)24-14-10-11-18-20-21-19(13(2)3)22(18)12-14/h4-6,8-13,16,23H,1,7H2,2-3H3
SMILES: CCC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H22N4OS/c1-4-18(24)20-11-14-7-5-6-8-16(14)25-15-9-10-17-21-22-19(13(2)3)23(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H,20,24)
SMILES: CC(C)c1nnc2ccc(Sc3ccccc3/C=C/CN)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][N][=C][N][Ring2][Ring1][Ring2][Ring1][P]
InChI: InChI=1S/C18H20N4S/c1-13(2)18-21-20-17-10-9-15(12-22(17)18)23-16-8-4-3-6-14(16)7-5-11-19/h3-10,12-13H,11,19H2,1-2H3/b7-5+
SMILES: CC(=O)NC/C=C/c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][=Branch1][C][=O][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H22N4OS/c1-14(2)20-23-22-19-11-10-17(13-24(19)20)26-18-9-5-4-7-16(18)8-6-12-21-15(3)25/h4-11,13-14H,12H2,1-3H3,(H,21,25)/b8-6+
SMILES: CC(O)/C=C/c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H21N3OS/c1-13(2)19-21-20-18-11-10-16(12-22(18)19)24-17-7-5-4-6-15(17)9-8-14(3)23/h4-14,23H,1-3H3/b9-8+
SMILES: CCC(O)/C=C/c1ccccc1Sc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C20H23N3OS/c1-4-16(24)10-9-15-7-5-6-8-18(15)25-17-11-12-19-21-22-20(14(2)3)23(19)13-17/h5-14,16,24H,4H2,1-3H3/b10-9+
SMILES: CC(C)c1nnc2ccc(Oc3ccc(F)cc3)cn12
SELFIES: [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][P][Ring1][=C]
InChI: InChI=1S/C15H14FN3O/c1-10(2)15-18-17-14-8-7-13(9-19(14)15)20-12-5-3-11(16)4-6-12/h3-10H,1-2H3
SMILES: CCNC(=O)OCc1ccccc1Oc1ccc2nnc(C(C)C)n2c1
SELFIES: [C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N]
InChI: InChI=1S/C19H22N4O3/c1-4-20-19(24)25-12-14-7-5-6-8-16(14)26-15-9-10-17-21-22-18(13(2)3)23(17)11-15/h5-11,13H,4,12H2,1-3H3,(H,20,24)
SMILES: COc1cccc(/C=C/C=O)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Branch1][/C][=C][/C][=O][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H10O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-8H,1H3/b5-3+
SMILES: O=C(O)Cc1ccncc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
SMILES: O=C(O)Cc1ccccn1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
SMILES: O=C(O)Cc1ccc(F)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
SMILES: COc1cccc(/C=C/C=C(\C(=O)O)c2ccccc2)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][Branch1][=Branch1][\C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H16O3/c1-21-16-11-5-7-14(13-16)8-6-12-17(18(19)20)15-9-3-2-4-10-15/h2-13H,1H3,(H,19,20)/b8-6+,17-12-
SMILES: NCCCOCCOCCOCCCNC(=O)OCc1ccccc1
SELFIES: [N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H30N2O5/c19-8-4-10-22-12-14-24-15-13-23-11-5-9-20-18(21)25-16-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16,19H2,(H,20,21)
SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NC(=O)OCc1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C45H43N7O5/c1-56-42(54)39(50-44(55)57-32-33-15-6-2-7-16-33)31-48-41(53)34-23-24-40-35(29-34)30-49-52(40)27-14-25-46-43-47-26-28-51(43)45(36-17-8-3-9-18-36,37-19-10-4-11-20-37)38-21-12-5-13-22-38/h2-13,15-24,26,28-30,39H,14,25,27,31-32H2,1H3,(H,46,47)(H,48,53)(H,50,55)/t39-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)O)OCc1ccccc1
SELFIES: [O][=C][Branch2][=Branch1][#Branch2][N][C@@H1][Branch2][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C44H41N7O5/c52-40(47-30-38(41(53)54)49-43(55)56-31-32-14-5-1-6-15-32)33-22-23-39-34(28-33)29-48-51(39)26-13-24-45-42-46-25-27-50(42)44(35-16-7-2-8-17-35,36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-12,14-23,25,27-29,38H,13,24,26,30-31H2,(H,45,46)(H,47,52)(H,49,55)(H,53,54)/t38-/m0/s1