EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COc1ccnc(C(=O)NC2CC(c3ccco3)CC(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H24N2O4/c1-19(2)10-12(14-5-4-8-25-14)9-13(11-19)21-18(23)16-17(22)15(24-3)6-7-20-16/h4-8,12-13,22H,9-11H2,1-3H3,(H,21,23)
SMILES: COc1ccnc(C(=O)NC2C[C@H](C)C[C@H](c3ccccn3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H23N3O3/c1-12-9-13(15-5-3-4-7-20-15)11-14(10-12)22-19(24)17-18(23)16(25-2)6-8-21-17/h3-8,12-14,23H,9-11H2,1-2H3,(H,22,24)/t12-,13+,14?/m1/s1
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)CC(C)(C(=O)c3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C23H28N2O4/c1-22(2)12-16(25-21(28)18-19(26)17(29-4)10-11-24-18)13-23(3,14-22)20(27)15-8-6-5-7-9-15/h5-11,16,26H,12-14H2,1-4H3,(H,25,28)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)CC(C)(C(=O)OCCC(C)(C)C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H36N2O5/c1-21(2,3)9-11-30-20(28)23(6)13-15(12-22(4,5)14-23)25-19(27)17-18(26)16(29-7)8-10-24-17/h8,10,15,26H,9,11-14H2,1-7H3,(H,25,27)
SMILES: COc1ccnc(C(=O)N[C@@H]2CC(C)(C)C[C@](C)(C(=O)N(C)CCc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C26H35N3O4/c1-25(2)15-19(28-23(31)21-22(30)20(33-5)11-13-27-21)16-26(3,17-25)24(32)29(4)14-12-18-9-7-6-8-10-18/h6-11,13,19,30H,12,14-17H2,1-5H3,(H,28,31)/t19-,26-/m1/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC(C)(C)C[C@@](C)(C(=O)N(C)CCc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C26H35N3O4/c1-25(2)15-19(28-23(31)21-22(30)20(33-5)11-13-27-21)16-26(3,17-25)24(32)29(4)14-12-18-9-7-6-8-10-18/h6-11,13,19,30H,12,14-17H2,1-5H3,(H,28,31)/t19-,26+/m1/s1
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(OC)C(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H28N2O4/c1-17(2)9-11(10-18(3,4)16(17)24-6)20-15(22)13-14(21)12(23-5)7-8-19-13/h7-8,11,16,21H,9-10H2,1-6H3,(H,20,22)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)CC(C)C)C(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C22H34N2O5/c1-13(2)10-16(25)29-20-21(3,4)11-14(12-22(20,5)6)24-19(27)17-18(26)15(28-7)8-9-23-17/h8-9,13-14,20,26H,10-12H2,1-7H3,(H,24,27)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)c3ccccc3)C(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N][O]
InChI: InChI=1S/C24H30N2O5/c1-23(2)13-16(26-20(28)18-19(27)17(30-5)11-12-25-18)14-24(3,4)22(23)31-21(29)15-9-7-6-8-10-15/h6-12,16,22,27H,13-14H2,1-5H3,(H,26,28)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(OC(=O)c3cccc(Cl)n3)C(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C23H28ClN3O5/c1-22(2)11-13(26-19(29)17-18(28)15(31-5)9-10-25-17)12-23(3,4)21(22)32-20(30)14-7-6-8-16(24)27-14/h6-10,13,21,28H,11-12H2,1-5H3,(H,26,29)
SMILES: COc1ccnc(C(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C20H21F3N2O4/c1-28-16-10-11-24-17(18(16)26)19(27)25-13-4-8-15(9-5-13)29-14-6-2-12(3-7-14)20(21,22)23/h2-3,6-7,10-11,13,15,26H,4-5,8-9H2,1H3,(H,25,27)/t13-,15-
SMILES: COc1ccnc(C(=O)N[C@H]2CC[C@@H](Oc3ccc(C(F)(F)F)cc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C20H21F3N2O4/c1-28-16-10-11-24-17(18(16)26)19(27)25-13-4-8-15(9-5-13)29-14-6-2-12(3-7-14)20(21,22)23/h2-3,6-7,10-11,13,15,26H,4-5,8-9H2,1H3,(H,25,27)/t13-,15+
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(Oc3cc(C(F)(F)F)cc(C(F)(F)F)n3)C(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C24H27F6N3O4/c1-21(2)10-13(32-19(35)17-18(34)14(36-5)6-7-31-17)11-22(3,4)20(21)37-16-9-12(23(25,26)27)8-15(33-16)24(28,29)30/h6-9,13,20,34H,10-11H2,1-5H3,(H,32,35)
SMILES: COc1ccnc(C(=O)N[C@@H]2CCCC[C@H]2SC)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][S][C][=C][Ring1][P][O]
InChI: InChI=1S/C14H20N2O3S/c1-19-10-7-8-15-12(13(10)17)14(18)16-9-5-3-4-6-11(9)20-2/h7-9,11,17H,3-6H2,1-2H3,(H,16,18)/t9-,11-/m1/s1
SMILES: COc1ccnc(C(=O)NC2CCCC(Sc3ccc(C(F)(F)F)cn3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][P][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C19H20F3N3O3S/c1-28-14-7-8-23-16(17(14)26)18(27)25-12-3-2-4-13(9-12)29-15-6-5-11(10-24-15)19(20,21)22/h5-8,10,12-13,26H,2-4,9H2,1H3,(H,25,27)
SMILES: COc1ccnc(C(=O)NC2CCC(Sc3ccccc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H22N2O3S/c1-24-16-11-12-20-17(18(16)22)19(23)21-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-6,11-13,15,22H,7-10H2,1H3,(H,21,23)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)CC(C)(C(=O)CCCc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H34N2O4/c1-25(2)15-19(28-24(31)22-23(30)20(32-4)13-14-27-22)16-26(3,17-25)21(29)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,13-14,19,30H,8,11-12,15-17H2,1-4H3,(H,28,31)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)CCCC2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C17H26N2O3/c1-11-6-5-8-17(2,3)10-12(11)19-16(21)14-15(20)13(22-4)7-9-18-14/h7,9,11-12,20H,5-6,8,10H2,1-4H3,(H,19,21)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C=CC=C2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C17H22N2O3/c1-11-6-5-8-17(2,3)10-12(11)19-16(21)14-15(20)13(22-4)7-9-18-14/h5-9,12,20H,10H2,1-4H3,(H,19,21)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C=CC(C)C2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H26N2O3/c1-11-6-8-18(3,4)10-13(12(11)2)20-17(22)15-16(21)14(23-5)7-9-19-15/h6-9,11-13,21H,10H2,1-5H3,(H,20,22)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C3OC3[C@H](C)C2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][Ring1][C@H1][Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H26N2O4/c1-9-10(2)15-16(24-15)18(3,4)8-11(9)20-17(22)13-14(21)12(23-5)6-7-19-13/h6-7,9-11,15-16,21H,8H2,1-5H3,(H,20,22)/t9?,10-,11?,15?,16?/m1/s1
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)C(Cl)C(Cl)[C@H](C)C2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C@H1][Branch1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H26Cl2N2O3/c1-9-10(2)13(19)16(20)18(3,4)8-11(9)22-17(24)14-15(23)12(25-5)6-7-21-14/h6-7,9-11,13,16,23H,8H2,1-5H3,(H,22,24)/t9?,10-,11?,13?,16?/m1/s1
SMILES: COc1ccnc(C(=O)NC2CCCCCCC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][P][O]
InChI: InChI=1S/C15H22N2O3/c1-20-12-9-10-16-13(14(12)18)15(19)17-11-7-5-3-2-4-6-8-11/h9-11,18H,2-8H2,1H3,(H,17,19)
SMILES: COc1ccnc(C(=O)NC2CC(C)(C)/C=C\CC(C)(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][/C][=C][\C][C][Branch1][C][C][Branch1][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C19H28N2O3/c1-18(2)8-6-9-19(3,4)12-13(11-18)21-17(23)15-16(22)14(24-5)7-10-20-15/h6-8,10,13,22H,9,11-12H2,1-5H3,(H,21,23)/b8-6-
SMILES: COc1ccnc(C(=O)NC2c3ccccc3CC2(C)C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H20N2O3/c1-18(2)10-11-6-4-5-7-12(11)16(18)20-17(22)14-15(21)13(23-3)8-9-19-14/h4-9,16,21H,10H2,1-3H3,(H,20,22)
SMILES: COc1ccnc(C(=O)NC2CCc3ccccc3C2=O)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H16N2O4/c1-23-13-8-9-18-14(16(13)21)17(22)19-12-7-6-10-4-2-3-5-11(10)15(12)20/h2-5,8-9,12,21H,6-7H2,1H3,(H,19,22)
SMILES: COc1ccnc(C(=O)NC2CCC[C@H]3CC(CCC=C(C)C)=CC[C@@H]23)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][=C][C][C@@H1][Ring1][S][Ring1][N][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C23H32N2O3/c1-15(2)6-4-7-16-10-11-18-17(14-16)8-5-9-19(18)25-23(27)21-22(26)20(28-3)12-13-24-21/h6,10,12-13,17-19,26H,4-5,7-9,11,14H2,1-3H3,(H,25,27)/t17-,18+,19?/m0/s1
SMILES: COc1ccnc(C(=O)NC2CC3CCC2C3)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][S][O]
InChI: InChI=1S/C14H18N2O3/c1-19-11-4-5-15-12(13(11)17)14(18)16-10-7-8-2-3-9(10)6-8/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18)
SMILES: COc1ccnc(C(=O)NC2C3(C)CCC(C3)C2(C)C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C17H24N2O3/c1-16(2)10-5-7-17(3,9-10)15(16)19-14(21)12-13(20)11(22-4)6-8-18-12/h6,8,10,15,20H,5,7,9H2,1-4H3,(H,19,21)
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2[C@@H](c2ccccc2)C3)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H22N2O3/c1-25-17-7-8-21-18(19(17)23)20(24)22-16-11-12-9-14(15(16)10-12)13-5-3-2-4-6-13/h2-8,12,14-16,23H,9-11H2,1H3,(H,22,24)/t12?,14-,15?,16-/m1/s1
SMILES: COc1ccnc(C(=O)N[C@H]2CC3CC2C[C@@H]3c2ccccc2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H22N2O3/c1-25-17-7-8-21-18(19(17)23)20(24)22-16-11-13-9-14(16)10-15(13)12-5-3-2-4-6-12/h2-8,13-16,23H,9-11H2,1H3,(H,22,24)/t13?,14?,15-,16+/m1/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2c2ccccc23)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H18N2O3/c1-23-15-6-7-19-16(17(15)21)18(22)20-14-9-10-8-13(14)12-5-3-2-4-11(10)12/h2-7,10,13-14,21H,8-9H2,1H3,(H,20,22)/t10?,13?,14-/m1/s1
SMILES: COc1ccnc(C(=O)NC2CCC[C@H]3[C@H]4CC[C@H](C4)[C@@H]23)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C18H24N2O3/c1-23-14-7-8-19-16(17(14)21)18(22)20-13-4-2-3-12-10-5-6-11(9-10)15(12)13/h7-8,10-13,15,21H,2-6,9H2,1H3,(H,20,22)/t10-,11+,12-,13?,15+/m0/s1
SMILES: COc1ccnc(C(=O)N[C@H]2CC[C@H]3C4CCC(CC4)[C@H]3C2=O)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H24N2O4/c1-25-14-8-9-20-16(18(14)23)19(24)21-13-7-6-12-10-2-4-11(5-3-10)15(12)17(13)22/h8-13,15,23H,2-7H2,1H3,(H,21,24)/t10?,11?,12-,13-,15+/m0/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2C[C@@H]3COCc2cccc(C(F)(F)F)c2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C23H25F3N2O4/c1-31-19-5-6-27-20(21(19)29)22(30)28-18-10-14-8-15(18)9-16(14)12-32-11-13-3-2-4-17(7-13)23(24,25)26/h2-7,14-16,18,29H,8-12H2,1H3,(H,28,30)/t14?,15?,16-,18-/m1/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2[C@@H](C(=O)OCCc2ccccc2)[C@H]3C(=O)OCC(C)C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C28H34N2O7/c1-16(2)15-37-27(33)22-18-13-19(23(22)28(34)36-12-10-17-7-5-4-6-8-17)20(14-18)30-26(32)24-25(31)21(35-3)9-11-29-24/h4-9,11,16,18-20,22-23,31H,10,12-15H2,1-3H3,(H,30,32)/t18?,19?,20-,22+,23-/m1/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2[C@H]2COC[C@@H]32)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C@H1][C][O][C][C@@H1][Ring1][Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H20N2O4/c1-21-13-2-3-17-14(15(13)19)16(20)18-12-5-8-4-9(12)11-7-22-6-10(8)11/h2-3,8-12,19H,4-7H2,1H3,(H,18,20)/t8?,9?,10-,11+,12+/m0/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2CC3CC2C2C(=O)N(CC(C)C)C(=O)C32)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][=C][Ring1][O][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H25N3O5/c1-9(2)8-23-19(26)14-10-6-11(15(14)20(23)27)12(7-10)22-18(25)16-17(24)13(28-3)4-5-21-16/h4-5,9-12,14-15,24H,6-8H2,1-3H3,(H,22,25)/t10?,11?,12-,14?,15?/m1/s1
SMILES: COc1ccnc(C(=O)NC2C3CC4C(C3Cl)C42)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Branch1][C][Ring1][Branch1][Cl][C][Ring1][Branch1][Ring1][Branch2][=C][Ring1][P][O]
InChI: InChI=1S/C14H15ClN2O3/c1-20-7-2-3-16-12(13(7)18)14(19)17-11-6-4-5-8(9(5)11)10(6)15/h2-3,5-6,8-11,18H,4H2,1H3,(H,17,19)
SMILES: COc1ccnc(C(=O)NC2CCN(Cc3ccc(C)cc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H25N3O3/c1-14-3-5-15(6-4-14)13-23-11-8-16(9-12-23)22-20(25)18-19(24)17(26-2)7-10-21-18/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,22,25)
SMILES: COc1ccnc(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H21N3O4/c1-26-15-7-10-20-16(17(15)23)18(24)21-14-8-11-22(12-9-14)19(25)13-5-3-2-4-6-13/h2-7,10,14,23H,8-9,11-12H2,1H3,(H,21,24)
SMILES: COc1ccnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C21H25N3O4/c1-28-17-9-12-22-19(20(17)26)21(27)23-16-10-13-24(14-11-16)18(25)8-7-15-5-3-2-4-6-15/h2-6,9,12,16,26H,7-8,10-11,13-14H2,1H3,(H,23,27)
SMILES: COc1ccnc(C(=O)NC2COC(C)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#C][O]
InChI: InChI=1S/C12H16N2O4/c1-7-5-8(6-18-7)14-12(16)10-11(15)9(17-2)3-4-13-10/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
SMILES: COc1ccnc(C(=O)NC2C[C@H](C)O[C@@](C)(Cc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][O][C@@][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H26N2O4/c1-14-11-16(13-21(2,27-14)12-15-7-5-4-6-8-15)23-20(25)18-19(24)17(26-3)9-10-22-18/h4-10,14,16,24H,11-13H2,1-3H3,(H,23,25)/t14-,16?,21-/m0/s1
SMILES: COc1ccnc(C(=O)NC2C[C@H](C)O[C@](C)(Cc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H26N2O4/c1-14-11-16(13-21(2,27-14)12-15-7-5-4-6-8-15)23-20(25)18-19(24)17(26-3)9-10-22-18/h4-10,14,16,24H,11-13H2,1-3H3,(H,23,25)/t14-,16?,21+/m0/s1
SMILES: CCC1(C)OCC(NC(=O)c2nccc(OC)c2O)CO1
SELFIES: [C][C][C][Branch1][C][C][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H20N2O5/c1-4-14(2)20-7-9(8-21-14)16-13(18)11-12(17)10(19-3)5-6-15-11/h5-6,9,17H,4,7-8H2,1-3H3,(H,16,18)
SMILES: COc1ccnc(C(=O)NC2COC3(CC(C)(C)CC(C)(C)C3)OC2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H30N2O5/c1-18(2)10-19(3,4)12-20(11-18)26-8-13(9-27-20)22-17(24)15-16(23)14(25-5)6-7-21-15/h6-7,13,23H,8-12H2,1-5H3,(H,22,24)
SMILES: COc1ccnc(C(=O)NC2CC3OC2C(C)C(OC(=O)C(C)C)C3C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H28N2O6/c1-9(2)20(25)28-17-10(3)14-8-12(18(27-14)11(17)4)22-19(24)15-16(23)13(26-5)6-7-21-15/h6-7,9-12,14,17-18,23H,8H2,1-5H3,(H,22,24)
SMILES: COc1ccnc(C(=O)N[C@H]2CC3OC2[C@H](C)[C@@H](OCc2ccccc2)[C@H]3C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][C@H1][Branch1][C][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C23H28N2O5/c1-13-18-11-16(25-23(27)19-20(26)17(28-3)9-10-24-19)22(30-18)14(2)21(13)29-12-15-7-5-4-6-8-15/h4-10,13-14,16,18,21-22,26H,11-12H2,1-3H3,(H,25,27)/t13-,14+,16-,18?,21-,22?/m0/s1
SMILES: COCCCc1ccc2c(c1)OC(C)C(NC(=O)c1nccc(OC)c1O)C2=O
SELFIES: [C][O][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C21H24N2O6/c1-12-17(23-21(26)18-20(25)15(28-3)8-9-22-18)19(24)14-7-6-13(5-4-10-27-2)11-16(14)29-12/h6-9,11-12,17,25H,4-5,10H2,1-3H3,(H,23,26)
SMILES: COc1ccnc(C(=O)NC2C(=O)c3ccc(-c4ccco4)cc3OC2C)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][O][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C21H18N2O6/c1-11-17(23-21(26)18-20(25)15(27-2)7-8-22-18)19(24)13-6-5-12(10-16(13)29-11)14-4-3-9-28-14/h3-11,17,25H,1-2H3,(H,23,26)
SMILES: COc1ccnc(C(=O)NC2CSCC(c3ccccc3)C2=O)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][S][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H18N2O4S/c1-24-14-7-8-19-15(17(14)22)18(23)20-13-10-25-9-12(16(13)21)11-5-3-2-4-6-11/h2-8,12-13,22H,9-10H2,1H3,(H,20,23)
SMILES: COc1ccnc(C(=O)NC(C)C2CSCN(Cc3ccccc3)C2)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][S][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H25N3O3S/c1-14(22-20(25)18-19(24)17(26-2)8-9-21-18)16-11-23(13-27-12-16)10-15-6-4-3-5-7-15/h3-9,14,16,24H,10-13H2,1-2H3,(H,22,25)
SMILES: COc1ccnc(C(=O)NC2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][O][C@H1][Branch1][Ring1][C][O][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H20N2O7/c1-15(2)23-11-8(6-18)22-14(12(11)24-15)17-13(20)9-10(19)7(21-3)4-5-16-9/h4-5,8,11-12,14,18-19H,6H2,1-3H3,(H,17,20)/t8-,11-,12-,14?/m1/s1
SMILES: COc1ccnc(C(=O)N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1O
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][=C][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C18H22N2O10/c1-8(21)28-12-7-27-18(16(30-10(3)23)15(12)29-9(2)22)20-17(25)13-14(24)11(26-4)5-6-19-13/h5-6,12,15-16,18,24H,7H2,1-4H3,(H,20,25)/t12-,15-,16+,18+/m0/s1