EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@H](COC)n1cc(Br)nc(N2CCc3cc(Cl)cc(Cl)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Br][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C17H18BrCl2N3O2/c1-3-12(9-25-2)23-8-14(18)21-16(17(23)24)22-5-4-10-6-11(19)7-13(20)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m0/s1
SMILES: COc1cc(C)c2c(c1)CCN2c1nc(Cl)cn(C(C(C)C)C(C)C)c1=O
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][C][Cl][=C][N][Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][=C][=O]
InChI: InChI=1S/C21H28ClN3O2/c1-12(2)18(13(3)4)25-11-17(22)23-20(21(25)26)24-8-7-15-10-16(27-6)9-14(5)19(15)24/h9-13,18H,7-8H2,1-6H3
SMILES: COc1cc(Br)c2c(c1)CCN2c1nc(Cl)cn(CCSC)c1=O
SELFIES: [C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][C][Cl][=C][N][Branch1][Branch1][C][C][S][C][C][Ring1][O][=O]
InChI: InChI=1S/C16H17BrClN3O2S/c1-23-11-7-10-3-4-21(14(10)12(17)8-11)15-16(22)20(5-6-24-2)9-13(18)19-15/h7-9H,3-6H2,1-2H3
SMILES: COc1cc(C)c2c(c1)CCN2c1nc(Cl)cn(CCSC)c1=O
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][C][Cl][=C][N][Branch1][Branch1][C][C][S][C][C][Ring1][O][=O]
InChI: InChI=1S/C17H20ClN3O2S/c1-11-8-13(23-2)9-12-4-5-21(15(11)12)16-17(22)20(6-7-24-3)10-14(18)19-16/h8-10H,4-7H2,1-3H3
SMILES: CSCCn1cc(Cl)nc(N2CCc3cc(Cl)cc(Cl)c32)c1=O
SELFIES: [C][S][C][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C15H14Cl3N3OS/c1-23-5-4-20-8-12(18)19-14(15(20)22)21-3-2-9-6-10(16)7-11(17)13(9)21/h6-8H,2-5H2,1H3
SMILES: CCC(CC)n1cc(Cl)nc(N2CCc3cc(OC)cc(Cl)c32)c1=O
SELFIES: [C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H21Cl2N3O2/c1-4-12(5-2)23-10-15(20)21-17(18(23)24)22-7-6-11-8-13(25-3)9-14(19)16(11)22/h8-10,12H,4-7H2,1-3H3
SMILES: CCC(C1CCC1)n1c(C)c(Cl)nc(N2CCc3cc(OC)cc(Cl)c32)c1=O
SELFIES: [C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][Branch1][C][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H25Cl2N3O2/c1-4-17(13-6-5-7-13)26-12(2)19(23)24-20(21(26)27)25-9-8-14-10-15(28-3)11-16(22)18(14)25/h10-11,13,17H,4-9H2,1-3H3
SMILES: CC[C@H](C1CC1)n1cc(Cl)nc(N2CCc3cc(Br)cc(Cl)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C18H18BrCl2N3O/c1-2-14(10-3-4-10)24-9-15(21)22-17(18(24)25)23-6-5-11-7-12(19)8-13(20)16(11)23/h7-10,14H,2-6H2,1H3/t14-/m1/s1
SMILES: CC[C@@H](C1CC1)n1cc(Cl)nc(N2CCc3cc(Br)cc(Cl)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C18H18BrCl2N3O/c1-2-14(10-3-4-10)24-9-15(21)22-17(18(24)25)23-6-5-11-7-12(19)8-13(20)16(11)23/h7-10,14H,2-6H2,1H3/t14-/m0/s1
SMILES: CC[C@H](COC)n1cc(Cl)nc(N2CCc3cc(OC)cc(Cl)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H21Cl2N3O3/c1-4-12(10-25-2)23-9-15(20)21-17(18(23)24)22-6-5-11-7-13(26-3)8-14(19)16(11)22/h7-9,12H,4-6,10H2,1-3H3/t12-/m1/s1
SMILES: CC[C@H](COC)n1cc(Cl)nc(N2CCc3cc(OC)cc(C)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H24ClN3O3/c1-5-14(11-25-3)23-10-16(20)21-18(19(23)24)22-7-6-13-9-15(26-4)8-12(2)17(13)22/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1
SMILES: CC[C@H](COC)n1cc(Br)nc(N2CCc3cc(Br)cc(Cl)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Br][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C17H18Br2ClN3O2/c1-3-12(9-25-2)23-8-14(19)21-16(17(23)24)22-5-4-10-6-11(18)7-13(20)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m1/s1
SMILES: CC[C@@H](COC)n1cc(Cl)nc(N2CCc3cc(Br)cc(Cl)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C17H18BrCl2N3O2/c1-3-12(9-25-2)23-8-14(20)21-16(17(23)24)22-5-4-10-6-11(18)7-13(19)15(10)22/h6-8,12H,3-5,9H2,1-2H3/t12-/m0/s1
SMILES: CC[C@@H](COC)n1cc(Br)nc(N2CCc3cc(OC)cc(C)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Br][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H24BrN3O3/c1-5-14(11-25-3)23-10-16(20)21-18(19(23)24)22-7-6-13-9-15(26-4)8-12(2)17(13)22/h8-10,14H,5-7,11H2,1-4H3/t14-/m0/s1
SMILES: CCC(CC)n1cc(Cl)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H23BrClN3O2/c1-4-13(5-2)24-11-16(21)22-18(19(24)25)23-8-6-7-12-9-14(26-3)10-15(20)17(12)23/h9-11,13H,4-8H2,1-3H3
SMILES: CC[C@](C)(C1CC1)n1cc(Cl)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H25BrClN3O2/c1-4-21(2,14-7-8-14)26-12-17(23)24-19(20(26)27)25-9-5-6-13-10-15(28-3)11-16(22)18(13)25/h10-12,14H,4-9H2,1-3H3/t21-/m1/s1
SMILES: CC[C@@H](C1CC1)n1cc(Cl)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H23BrClN3O2/c1-3-16(12-6-7-12)25-11-17(22)23-19(20(25)26)24-8-4-5-13-9-14(27-2)10-15(21)18(13)24/h9-12,16H,3-8H2,1-2H3/t16-/m0/s1
SMILES: COC[C@@H](C)n1cc(Cl)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][O][C][C@@H1][Branch1][C][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C18H21BrClN3O3/c1-11(10-25-2)23-9-15(20)21-17(18(23)24)22-6-4-5-12-7-13(26-3)8-14(19)16(12)22/h7-9,11H,4-6,10H2,1-3H3/t11-/m1/s1
SMILES: CC[C@H](COC)n1cc(Br)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Br][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H23Br2N3O3/c1-4-13(11-26-2)24-10-16(21)22-18(19(24)25)23-7-5-6-12-8-14(27-3)9-15(20)17(12)23/h8-10,13H,4-7,11H2,1-3H3/t13-/m1/s1
SMILES: CC[C@@H](COC)n1cc(Cl)nc(N2CCCc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H23BrClN3O3/c1-4-13(11-26-2)24-10-16(21)22-18(19(24)25)23-7-5-6-12-8-14(27-3)9-15(20)17(12)23/h8-10,13H,4-7,11H2,1-3H3/t13-/m0/s1
SMILES: CC[C@H](C1CC1)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H21BrClN3O3/c1-3-14(11-4-5-11)24-10-16(21)22-18(19(24)25)23-6-7-27-15-9-12(26-2)8-13(20)17(15)23/h8-11,14H,3-7H2,1-2H3/t14-/m1/s1
SMILES: COc1cc(Br)c2c(c1)OCCN2
SELFIES: [C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][N][Ring1][#Branch1]
InChI: InChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)13-3-2-11-9/h4-5,11H,2-3H2,1H3
SMILES: CCC(C1CCC1)n1cc(Cl)nc(N2CCc3cc(OC)cc(Cl)c32)c1=O
SELFIES: [C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C20H23Cl2N3O2/c1-3-16(12-5-4-6-12)25-11-17(22)23-19(20(25)26)24-8-7-13-9-14(27-2)10-15(21)18(13)24/h9-12,16H,3-8H2,1-2H3
SMILES: CCC(C1CCC1)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H23BrClN3O3/c1-3-15(12-5-4-6-12)25-11-17(22)23-19(20(25)26)24-7-8-28-16-10-13(27-2)9-14(21)18(16)24/h9-12,15H,3-8H2,1-2H3
SMILES: CCC(C1CCC1)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Cl)c32)c1=O
SELFIES: [C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H23Cl2N3O3/c1-3-15(12-5-4-6-12)25-11-17(22)23-19(20(25)26)24-7-8-28-16-10-13(27-2)9-14(21)18(16)24/h9-12,15H,3-8H2,1-2H3
SMILES: CC[C@@H](C1CC1)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C19H21BrClN3O3/c1-3-14(11-4-5-11)24-10-16(21)22-18(19(24)25)23-6-7-27-15-9-12(26-2)8-13(20)17(15)23/h8-11,14H,3-7H2,1-2H3/t14-/m0/s1
SMILES: CC[C@H](COC)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C18H21BrClN3O4/c1-4-11(10-25-2)23-9-15(20)21-17(18(23)24)22-5-6-27-14-8-12(26-3)7-13(19)16(14)22/h7-9,11H,4-6,10H2,1-3H3/t11-/m1/s1
SMILES: CC[C@@H](COC)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C18H21BrClN3O4/c1-4-11(10-25-2)23-9-15(20)21-17(18(23)24)22-5-6-27-14-8-12(26-3)7-13(19)16(14)22/h7-9,11H,4-6,10H2,1-3H3/t11-/m0/s1
SMILES: COC[C@H](C)n1cc(Cl)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][O][C][C@H1][Branch1][C][C][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C17H19BrClN3O4/c1-10(9-24-2)22-8-14(19)20-16(17(22)23)21-4-5-26-13-7-11(25-3)6-12(18)15(13)21/h6-8,10H,4-5,9H2,1-3H3/t10-/m0/s1
SMILES: CCC(C1CCC1)n1cc(Cl)nc(N2CCOc3cc(OC)ccc32)c1=O
SELFIES: [C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C20H24ClN3O3/c1-3-15(13-5-4-6-13)24-12-18(21)22-19(20(24)25)23-9-10-27-17-11-14(26-2)7-8-16(17)23/h7-8,11-13,15H,3-6,9-10H2,1-2H3
SMILES: CC[C@H](C1CC1)n1cc(Cl)nc(N2CCOc3cc(OC)ccc32)c1=O
SELFIES: [C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][C][Cl][N][=C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H22ClN3O3/c1-3-14(12-4-5-12)23-11-17(20)21-18(19(23)24)22-8-9-26-16-10-13(25-2)6-7-15(16)22/h6-7,10-12,14H,3-5,8-9H2,1-2H3/t14-/m1/s1
SMILES: CC[C@H](COC)n1cc(Br)nc(N2CCOc3cc(OC)cc(Br)c32)c1=O
SELFIES: [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=C][Branch1][C][Br][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Ring1][=N][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C18H21Br2N3O4/c1-4-11(10-25-2)23-9-15(20)21-17(18(23)24)22-5-6-27-14-8-12(26-3)7-13(19)16(14)22/h7-9,11H,4-6,10H2,1-3H3/t11-/m1/s1
SMILES: CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cccc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
SELFIES: [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][#Branch2][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Ring2][Ring2][#Branch2][O][Ring2][Ring2][=C]
InChI: InChI=1S/C35H32N6O6/c1-34(2)45-28-24(43-33(29(28)46-34)41-20-40-26-30(36)38-19-39-31(26)41)17-10-18-37-32(42)23-15-9-16-25-27(23)47-35(44-25,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-17,19-20,24,28-29,33H,18H2,1-2H3,(H,37,42)(H2,36,38,39)/b17-10+/t24-,28?,29+,33-/m1/s1
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cccc(O)c2O)[C@H](O)C1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H20N6O6/c20-16-12-17(23-7-22-16)25(8-24-12)19-15(29)14(28)11(31-19)5-2-6-21-18(30)9-3-1-4-10(26)13(9)27/h1-5,7-8,11,14-15,19,26-29H,6H2,(H,21,30)(H2,20,22,23)/b5-2+/t11-,14+,15?,19-/m1/s1
SMILES: CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(Br)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
SELFIES: [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][=N][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Ring2][Ring2][O][O][Ring2][Ring2][#C]
InChI: InChI=1S/C35H31BrN6O6/c1-34(2)46-28-24(44-33(29(28)47-34)42-19-41-26-30(37)39-18-40-31(26)42)14-9-15-38-32(43)23-16-22(36)17-25-27(23)48-35(45-25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-14,16-19,24,28-29,33H,15H2,1-2H3,(H,38,43)(H2,37,39,40)/b14-9+/t24-,28?,29+,33-/m1/s1
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(Br)cc(O)c2O)[C@H](O)C1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch2][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C19H19BrN6O6/c20-8-4-9(13(28)10(27)5-8)18(31)22-3-1-2-11-14(29)15(30)19(32-11)26-7-25-12-16(21)23-6-24-17(12)26/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,22,31)(H2,21,23,24)/b2-1+/t11-,14+,15?,19-/m1/s1
SMILES: COC(=O)c1cc(C#N)cc2c1OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C22H15NO4/c1-25-21(24)18-12-15(14-23)13-19-20(18)27-22(26-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,1H3
SMILES: N#Cc1cc2c(c(C(=O)O)c1)OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [N][#C][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H13NO4/c22-13-14-11-17(20(23)24)19-18(12-14)25-21(26-19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12H,(H,23,24)
SMILES: CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(C#N)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
SELFIES: [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Ring2][=C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Ring2][Ring2][N][O][Ring2][Ring2][S]
InChI: InChI=1S/C36H31N7O6/c1-35(2)47-29-25(45-34(30(29)48-35)43-20-42-27-31(38)40-19-41-32(27)43)14-9-15-39-33(44)24-16-21(18-37)17-26-28(24)49-36(46-26,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,16-17,19-20,25,29-30,34H,15H2,1-2H3,(H,39,44)(H2,38,40,41)/b14-9+/t25-,29?,30+,34-/m1/s1
SMILES: [C-]#[N+]c1cc(O)c(O)c(C(=O)NC/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)c1
SELFIES: [C-1][#N+1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C@H1][Ring1][S][O][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C20H19N7O6/c1-22-9-5-10(14(29)11(28)6-9)19(32)23-4-2-3-12-15(30)16(31)20(33-12)27-8-26-13-17(21)24-7-25-18(13)27/h2-3,5-8,12,15-16,20,28-31H,4H2,(H,23,32)(H2,21,24,25)/b3-2+/t12-,15+,16?,20-/m1/s1
SMILES: O=C(O)c1cc(C(=O)C(F)(F)F)cc2c1OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C22H13F3O5/c23-22(24,25)19(26)13-11-16(20(27)28)18-17(12-13)29-21(30-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H,(H,27,28)
SMILES: CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(C(=O)C(F)(F)F)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
SELFIES: [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Branch1][Branch2][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Ring2][Ring2][S][O][Ring2][Branch1][Ring2]
InChI: InChI=1S/C37H31F3N6O7/c1-35(2)51-28-24(49-34(29(28)52-35)46-19-45-26-31(41)43-18-44-32(26)46)14-9-15-42-33(48)23-16-20(30(47)37(38,39)40)17-25-27(23)53-36(50-25,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-14,16-19,24,28-29,34H,15H2,1-2H3,(H,42,48)(H2,41,43,44)/b14-9+/t24-,28?,29+,34-/m1/s1
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(C(=O)C(F)(F)F)cc(O)c2O)[C@H](O)C1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Ring1][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][O][=C][Ring1][=N][O][C@H1][Branch1][C][O][C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C21H19F3N6O7/c22-21(23,24)16(35)8-4-9(13(32)10(31)5-8)19(36)26-3-1-2-11-14(33)15(34)20(37-11)30-7-29-12-17(25)27-6-28-18(12)30/h1-2,4-7,11,14-15,20,31-34H,3H2,(H,26,36)(H2,25,27,28)/b2-1+/t11-,14+,15?,20-/m1/s1
SMILES: O=C(O)c1cc(C(O)c2ccncc2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C26H19NO5/c28-23(17-11-13-27-14-12-17)18-15-21(25(29)30)24-22(16-18)31-26(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,23,28H,(H,29,30)
SMILES: O=C(c1ccncc1)c1cc2c(c(C(=O)O)c1)OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C26H17NO5/c28-23(17-11-13-27-14-12-17)18-15-21(25(29)30)24-22(16-18)31-26(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,29,30)
SMILES: CC1(C)OC2[C@@H](/C=C/CNC(=O)c3cc(C(=O)c4ccncc4)cc4c3OC(c3ccccc3)(c3ccccc3)O4)O[C@@H](n3cnc4c(N)ncnc43)[C@H]2O1
SELFIES: [C][C][Branch1][C][C][O][C][C@@H1][Branch2][Branch1][Branch2][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Ring2][Branch1][C][O][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C41H35N7O7/c1-40(2)53-34-29(51-39(35(34)54-40)48-23-47-31-36(42)45-22-46-37(31)48)14-9-17-44-38(50)28-20-25(32(49)24-15-18-43-19-16-24)21-30-33(28)55-41(52-30,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-16,18-23,29,34-35,39H,17H2,1-2H3,(H,44,50)(H2,42,45,46)/b14-9+/t29-,34?,35+,39-/m1/s1
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(C(=O)c3ccncc3)cc(O)c2O)[C@H](O)C1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Ring1][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][C][O][=C][Ring1][#C][O][C@H1][Branch1][C][O][C][Ring2][Ring1][N][O]
InChI: InChI=1S/C25H23N7O7/c26-22-17-23(30-10-29-22)32(11-31-17)25-21(37)20(36)16(39-25)2-1-5-28-24(38)14-8-13(9-15(33)19(14)35)18(34)12-3-6-27-7-4-12/h1-4,6-11,16,20-21,25,33,35-37H,5H2,(H,28,38)(H2,26,29,30)/b2-1+/t16-,20+,21?,25-/m1/s1
SMILES: O=C(O)c1cc(C(=O)C2CCCCC2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P]
InChI: InChI=1S/C27H24O5/c28-24(18-10-4-1-5-11-18)19-16-22(26(29)30)25-23(17-19)31-27(32-25,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-18H,1,4-5,10-11H2,(H,29,30)