EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN(C)[C@H]1CCN(/C(=N/C#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)C1
SELFIES: [C][N][Branch1][C][C][C@H1][C][C][N][Branch2][Branch1][S][/C][=Branch1][Ring2][=N][/C][#N][N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C29H31Cl2N9O4/c1-38(2)19-5-7-40(14-19)29(34-15-32)33-12-23(28(43)44)36-26(41)24-21(30)9-18-13-39(8-6-20(18)25(24)31)27(42)16-3-4-17-11-35-37-22(17)10-16/h3-4,9-11,19,23H,5-8,12-14H2,1-2H3,(H,33,34)(H,35,37)(H,36,41)(H,43,44)/t19-,23-/m0/s1
SMILES: CN(C)[C@@H]1CCCN(/C(=N/C#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)C1
SELFIES: [C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Branch1][S][/C][=Branch1][Ring2][=N][/C][#N][N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C30H33Cl2N9O4/c1-39(2)20-4-3-8-41(15-20)30(35-16-33)34-13-24(29(44)45)37-27(42)25-22(31)10-19-14-40(9-7-21(19)26(25)32)28(43)17-5-6-18-12-36-38-23(18)11-17/h5-6,10-12,20,24H,3-4,7-9,13-15H2,1-2H3,(H,34,35)(H,36,38)(H,37,42)(H,44,45)/t20-,24+/m1/s1
SMILES: CN(C)C1CC(N/C(=N/C#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)C1
SELFIES: [C][N][Branch1][C][C][C][C][C][Branch2][Branch1][P][N][/C][=Branch1][Ring2][=N][/C][#N][N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C29H31Cl2N9O4/c1-39(2)19-9-18(10-19)36-29(34-14-32)33-12-23(28(43)44)37-26(41)24-21(30)7-17-13-40(6-5-20(17)25(24)31)27(42)15-3-4-16-11-35-38-22(16)8-15/h3-4,7-8,11,18-19,23H,5-6,9-10,12-13H2,1-2H3,(H,35,38)(H,37,41)(H,43,44)(H2,33,34,36)/t18?,19?,23-/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](O)[C@@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C27H26Cl2N8O6/c28-17-5-15-9-36(25(41)13-1-2-14-7-33-35-18(14)6-13)4-3-16(15)23(29)22(17)24(40)34-19(26(42)43)8-31-27(32-12-30)37-10-20(38)21(39)11-37/h1-2,5-7,19-21,38-39H,3-4,8-11H2,(H,31,32)(H,33,35)(H,34,40)(H,42,43)/t19-,20-,21+/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](O)[C@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C27H26Cl2N8O6/c28-17-5-15-9-36(25(41)13-1-2-14-7-33-35-18(14)6-13)4-3-16(15)23(29)22(17)24(40)34-19(26(42)43)8-31-27(32-12-30)37-10-20(38)21(39)11-37/h1-2,5-7,19-21,38-39H,3-4,8-11H2,(H,31,32)(H,33,35)(H,34,40)(H,42,43)/t19-,20+,21+/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](O)[C@@H](N)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][Ring1][#Branch1]
InChI: InChI=1S/C27H27Cl2N9O5/c28-17-5-15-9-37(25(41)13-1-2-14-7-34-36-19(14)6-13)4-3-16(15)23(29)22(17)24(40)35-20(26(42)43)8-32-27(33-12-30)38-10-18(31)21(39)11-38/h1-2,5-7,18,20-21,39H,3-4,8-11,31H2,(H,32,33)(H,34,36)(H,35,40)(H,42,43)/t18-,20-,21+/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](N)[C@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C27H27Cl2N9O5/c28-17-5-15-9-37(25(41)13-1-2-14-7-34-36-19(14)6-13)4-3-16(15)23(29)22(17)24(40)35-20(26(42)43)8-32-27(33-12-30)38-10-18(31)21(39)11-38/h1-2,5-7,18,20-21,39H,3-4,8-11,31H2,(H,32,33)(H,34,36)(H,35,40)(H,42,43)/t18-,20+,21-/m1/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1CC[C@@H](O)[C@@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C28H28Cl2N8O6/c29-18-7-16-11-37(26(42)14-1-2-15-9-34-36-19(15)8-14)5-3-17(16)24(30)23(18)25(41)35-20(27(43)44)10-32-28(33-13-31)38-6-4-21(39)22(40)12-38/h1-2,7-9,20-22,39-40H,3-6,10-12H2,(H,32,33)(H,34,36)(H,35,41)(H,43,44)/t20-,21+,22-/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1CC[C@H](O)[C@@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C28H28Cl2N8O6/c29-18-7-16-11-37(26(42)14-1-2-15-9-34-36-19(15)8-14)5-3-17(16)24(30)23(18)25(41)35-20(27(43)44)10-32-28(33-13-31)38-6-4-21(39)22(40)12-38/h1-2,7-9,20-22,39-40H,3-6,10-12H2,(H,32,33)(H,34,36)(H,35,41)(H,43,44)/t20-,21-,22-/m0/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@H](O)C[C@@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C28H28Cl2N8O6/c29-20-5-16-10-37(26(42)14-1-2-15-8-34-36-21(15)6-14)4-3-19(16)24(30)23(20)25(41)35-22(27(43)44)9-32-28(33-13-31)38-11-17(39)7-18(40)12-38/h1-2,5-6,8,17-18,22,39-40H,3-4,7,9-12H2,(H,32,33)(H,34,36)(H,35,41)(H,43,44)/t17-,18-,22+/m1/s1
SMILES: N#C/N=C(\NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](O)C[C@H](O)C1
SELFIES: [N][#C][/N][=C][Branch2][Branch1][#Branch2][\N][C][C@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C28H28Cl2N8O6/c29-20-5-16-10-37(26(42)14-1-2-15-8-34-36-21(15)6-14)4-3-19(16)24(30)23(20)25(41)35-22(27(43)44)9-32-28(33-13-31)38-11-17(39)7-18(40)12-38/h1-2,5-6,8,17-18,22,39-40H,3-4,7,9-12H2,(H,32,33)(H,34,36)(H,35,41)(H,43,44)/t17-,18-,22-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1CC[C@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][#Branch2][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C26H26Cl2N6O6/c27-18-7-15-11-33(24(37)13-1-2-14-9-30-32-19(14)8-13)6-4-17(15)22(28)21(18)23(36)31-20(25(38)39)10-29-26(40)34-5-3-16(35)12-34/h1-2,7-9,16,20,35H,3-6,10-12H2,(H,29,40)(H,30,32)(H,31,36)(H,38,39)/t16-,20-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1CCC[C@@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][N][N][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H28Cl2N6O6/c28-19-8-16-12-34(25(38)14-3-4-15-10-31-33-20(15)9-14)7-5-18(16)23(29)22(19)24(37)32-21(26(39)40)11-30-27(41)35-6-1-2-17(36)13-35/h3-4,8-10,17,21,36H,1-2,5-7,11-13H2,(H,30,41)(H,31,33)(H,32,37)(H,39,40)/t17-,21+/m1/s1
SMILES: O=C(N[C@@H](CNC(=O)N1C[C@@H](O)[C@@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C26H26Cl2N6O7/c27-16-5-14-9-33(24(38)12-1-2-13-7-30-32-17(13)6-12)4-3-15(14)22(28)21(16)23(37)31-18(25(39)40)8-29-26(41)34-10-19(35)20(36)11-34/h1-2,5-7,18-20,35-36H,3-4,8-11H2,(H,29,41)(H,30,32)(H,31,37)(H,39,40)/t18-,19-,20+/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1C[C@@H](O)[C@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C26H26Cl2N6O7/c27-16-5-14-9-33(24(38)12-1-2-13-7-30-32-17(13)6-12)4-3-15(14)22(28)21(16)23(37)31-18(25(39)40)8-29-26(41)34-10-19(35)20(36)11-34/h1-2,5-7,18-20,35-36H,3-4,8-11H2,(H,29,41)(H,30,32)(H,31,37)(H,39,40)/t18-,19+,20+/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1CC[C@@H](O)[C@@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H28Cl2N6O7/c28-17-7-15-11-34(25(39)13-1-2-14-9-31-33-18(14)8-13)5-3-16(15)23(29)22(17)24(38)32-19(26(40)41)10-30-27(42)35-6-4-20(36)21(37)12-35/h1-2,7-9,19-21,36-37H,3-6,10-12H2,(H,30,42)(H,31,33)(H,32,38)(H,40,41)/t19-,20+,21-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1CC[C@H](O)[C@@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H28Cl2N6O7/c28-17-7-15-11-34(25(39)13-1-2-14-9-31-33-18(14)8-13)5-3-16(15)23(29)22(17)24(38)32-19(26(40)41)10-30-27(42)35-6-4-20(36)21(37)12-35/h1-2,7-9,19-21,36-37H,3-6,10-12H2,(H,30,42)(H,31,33)(H,32,38)(H,40,41)/t19-,20-,21-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1C[C@H](O)C[C@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H28Cl2N6O7/c28-19-5-15-10-34(25(39)13-1-2-14-8-31-33-20(14)6-13)4-3-18(15)23(29)22(19)24(38)32-21(26(40)41)9-30-27(42)35-11-16(36)7-17(37)12-35/h1-2,5-6,8,16-17,21,36-37H,3-4,7,9-12H2,(H,30,42)(H,31,33)(H,32,38)(H,40,41)/t16-,17+,21-/m0/s1
SMILES: O=C(N[C@@H](CNC(=O)N1C[C@H](O)C[C@@H](O)C1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
SELFIES: [O][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C27H28Cl2N6O7/c28-19-5-15-10-34(25(39)13-1-2-14-8-31-33-20(14)6-13)4-3-18(15)23(29)22(19)24(38)32-21(26(40)41)9-30-27(42)35-11-16(36)7-17(37)12-35/h1-2,5-6,8,16-17,21,36-37H,3-4,7,9-12H2,(H,30,42)(H,31,33)(H,32,38)(H,40,41)/t16-,17-,21+/m1/s1
SMILES: CSc1ccccc1-c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C21H16FN3S/c1-26-18-9-5-3-7-16(18)21-19(22)20(24-14-10-12-23-13-11-14)15-6-2-4-8-17(15)25-21/h2-13H,1H3,(H,23,24,25)
SMILES: CS(=O)c1ccccc1-c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [C][S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C21H16FN3OS/c1-27(26)18-9-5-3-7-16(18)21-19(22)20(24-14-10-12-23-13-11-14)15-6-2-4-8-17(15)25-21/h2-13H,1H3,(H,23,24,25)
SMILES: N#Cc1ccccc1-c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C21H13FN4/c22-19-20(16-6-2-1-5-14(16)13-23)26-18-8-4-3-7-17(18)21(19)25-15-9-11-24-12-10-15/h1-12H,(H,24,25,26)
SMILES: NC(=O)c1ccccc1-c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C21H15FN4O/c22-18-19(14-5-1-2-6-15(14)21(23)27)26-17-8-4-3-7-16(17)20(18)25-13-9-11-24-12-10-13/h1-12H,(H2,23,27)(H,24,25,26)
SMILES: Fc1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [F][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H13F2N3/c21-14-7-5-13(6-8-14)19-18(22)20(24-15-9-11-23-12-10-15)16-3-1-2-4-17(16)25-19/h1-12H,(H,23,24,25)
SMILES: COc1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H16FN3O/c1-26-16-8-6-14(7-9-16)20-19(22)21(24-15-10-12-23-13-11-15)17-4-2-3-5-18(17)25-20/h2-13H,1H3,(H,23,24,25)
SMILES: Oc1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H14FN3O/c21-18-19(13-5-7-15(25)8-6-13)24-17-4-2-1-3-16(17)20(18)23-14-9-11-22-12-10-14/h1-12,25H,(H,22,23,24)
SMILES: COc1cccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H16FN3O/c1-26-16-6-4-5-14(13-16)20-19(22)21(24-15-9-11-23-12-10-15)17-7-2-3-8-18(17)25-20/h2-13H,1H3,(H,23,24,25)
SMILES: Fc1c(-c2c(Cl)cccc2Cl)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C20H12Cl2FN3/c21-14-5-3-6-15(22)17(14)20-18(23)19(25-12-8-10-24-11-9-12)13-4-1-2-7-16(13)26-20/h1-11H,(H,24,25,26)
SMILES: Fc1c(-c2ccc(Cl)cc2)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C20H13ClFN3/c21-14-7-5-13(6-8-14)19-18(22)20(24-15-9-11-23-12-10-15)16-3-1-2-4-17(16)25-19/h1-12H,(H,23,24,25)
SMILES: Nc1cccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)c1
SELFIES: [N][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H15FN4/c21-18-19(13-4-3-5-14(22)12-13)25-17-7-2-1-6-16(17)20(18)24-15-8-10-23-11-9-15/h1-12H,22H2,(H,23,24,25)
SMILES: N#Cc1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H13FN4/c22-19-20(15-7-5-14(13-23)6-8-15)26-18-4-2-1-3-17(18)21(19)25-16-9-11-24-12-10-16/h1-12H,(H,24,25,26)
SMILES: Fc1c(C2CC2)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H14FN3/c18-15-16(11-5-6-11)21-14-4-2-1-3-13(14)17(15)20-12-7-9-19-10-8-12/h1-4,7-11H,5-6H2,(H,19,20,21)
SMILES: CC(C)(C)c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C18H18FN3/c1-18(2,3)17-15(19)16(21-12-8-10-20-11-9-12)13-6-4-5-7-14(13)22-17/h4-11H,1-3H3,(H,20,21,22)
SMILES: Fc1c(-c2ccc3ccccc3c2)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C24H16FN3/c25-22-23(18-10-9-16-5-1-2-6-17(16)15-18)28-21-8-4-3-7-20(21)24(22)27-19-11-13-26-14-12-19/h1-15H,(H,26,27,28)
SMILES: Fc1c(C2CCCC2)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#C][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H18FN3/c20-17-18(13-5-1-2-6-13)23-16-8-4-3-7-15(16)19(17)22-14-9-11-21-12-10-14/h3-4,7-13H,1-2,5-6H2,(H,21,22,23)
SMILES: CSc1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [C][S][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H16FN3S/c1-26-16-8-6-14(7-9-16)20-19(22)21(24-15-10-12-23-13-11-15)17-4-2-3-5-18(17)25-20/h2-13H,1H3,(H,23,24,25)
SMILES: NC(=O)c1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H15FN4O/c22-18-19(13-5-7-14(8-6-13)21(23)27)26-17-4-2-1-3-16(17)20(18)25-15-9-11-24-12-10-15/h1-12H,(H2,23,27)(H,24,25,26)
SMILES: CS(=O)c1ccc(-c2nc3ccccc3c(Nc3ccncc3)c2F)cc1
SELFIES: [C][S][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H16FN3OS/c1-27(26)16-8-6-14(7-9-16)20-19(22)21(24-15-10-12-23-13-11-15)17-4-2-3-5-18(17)25-20/h2-13H,1H3,(H,23,24,25)
SMILES: Fc1c(-c2ccncc2)nc2ccccc2c1-n1ccc2cnccc21
SELFIES: [F][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][S][N][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C21H13FN4/c22-19-20(14-5-9-23-10-6-14)25-17-4-2-1-3-16(17)21(19)26-12-8-15-13-24-11-7-18(15)26/h1-13H
SMILES: Nc1cccc(-c2nc3ccccc3c(-n3ccc4cnccc43)c2F)c1
SELFIES: [N][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][F][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H15FN4/c23-20-21(14-4-3-5-16(24)12-14)26-18-7-2-1-6-17(18)22(20)27-11-9-15-13-25-10-8-19(15)27/h1-13H,24H2
SMILES: Fc1c(-c2ccccc2Br)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C20H13BrFN3/c21-16-7-3-1-5-14(16)19-18(22)20(24-13-9-11-23-12-10-13)15-6-2-4-8-17(15)25-19/h1-12H,(H,23,24,25)
SMILES: Fc1c(-c2ccccc2C(F)(F)F)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H13F4N3/c22-18-19(14-5-1-3-7-16(14)21(23,24)25)28-17-8-4-2-6-15(17)20(18)27-13-9-11-26-12-10-13/h1-12H,(H,26,27,28)
SMILES: Fc1c(-c2ccncc2)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][S][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C19H13FN4/c20-17-18(13-5-9-21-10-6-13)24-16-4-2-1-3-15(16)19(17)23-14-7-11-22-12-8-14/h1-12H,(H,22,23,24)
SMILES: Fc1c(-c2ccccc2Cl)nc2ccccc2c1Nc1ccncc1
SELFIES: [F][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C20H13ClFN3/c21-16-7-3-1-5-14(16)19-18(22)20(24-13-9-11-23-12-10-13)15-6-2-4-8-17(15)25-19/h1-12H,(H,23,24,25)
SMILES: Cc1ccccc1-c1nc2ccccc2c(Nc2ccncc2)c1F
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F]
InChI: InChI=1S/C21H16FN3/c1-14-6-2-3-7-16(14)20-19(22)21(24-15-10-12-23-13-11-15)17-8-4-5-9-18(17)25-20/h2-13H,1H3,(H,23,24,25)