EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCN(CCc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
SELFIES: [C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H33NO3/c1-5-6-17-25(23(26)28-24(2,3)4)18-16-20-12-14-22(15-13-20)27-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3
SMILES: CC(C)(C)OC(=O)N(CCc1ccc(OCc2ccccc2)cc1)Cc1ccccc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C27H31NO3/c1-27(2,3)31-26(29)28(20-23-10-6-4-7-11-23)19-18-22-14-16-25(17-15-22)30-21-24-12-8-5-9-13-24/h4-17H,18-21H2,1-3H3
SMILES: CCNCCc1ccc(OCc2ccccc2)cc1.Cl
SELFIES: [C][C][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C].[Cl]
InChI: InChI=1S/C17H21NO.ClH/c1-2-18-13-12-15-8-10-17(11-9-15)19-14-16-6-4-3-5-7-16;/h3-11,18H,2,12-14H2,1H3;1H
SMILES: CC(C)(C)OC(=O)NCCc1ccc(OCCCc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C22H29NO3/c1-22(2,3)26-21(24)23-16-15-19-11-13-20(14-12-19)25-17-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,23,24)
SMILES: CC(C)(C)OC(=O)NCCc1ccc(OCCCCc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
InChI: InChI=1S/C23H31NO3/c1-23(2,3)27-22(25)24-17-16-20-12-14-21(15-13-20)26-18-8-7-11-19-9-5-4-6-10-19/h4-6,9-10,12-15H,7-8,11,16-18H2,1-3H3,(H,24,25)
SMILES: CC(C)(C)OC(=O)NCCc1ccc(OCC(=O)c2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-14-13-16-9-11-18(12-10-16)25-15-19(23)17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,22,24)
SMILES: COc1cc(COc2ccc(CCNC(=O)OC(C)(C)C)cc2)cc(OC)c1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H29NO5/c1-22(2,3)28-21(24)23-11-10-16-6-8-18(9-7-16)27-15-17-12-19(25-4)14-20(13-17)26-5/h6-9,12-14H,10-11,15H2,1-5H3,(H,23,24)
SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(Oc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C20H25NO4/c1-20(2,3)25-19(22)21-14-7-15-23-16-10-12-18(13-11-16)24-17-8-5-4-6-9-17/h4-6,8-13H,7,14-15H2,1-3H3,(H,21,22)
SMILES: CC(C)(C)OC(=O)NCCCOc1cccc(Oc2ccccc2)c1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C20H25NO4/c1-20(2,3)25-19(22)21-13-8-14-23-17-11-7-12-18(15-17)24-16-9-5-4-6-10-16/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,21,22)
SMILES: COc1cc(Oc2ccccc2)ccc1C(=O)O
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H12O4/c1-17-13-9-11(7-8-12(13)14(15)16)18-10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)
SMILES: CC(C)(C)OC(=O)NCCNC(=O)c1ccc(Oc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22-14-13-21-18(23)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,21,23)(H,22,24)
SMILES: CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(Oc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-15-7-14-22-19(24)16-10-12-18(13-11-16)26-17-8-5-4-6-9-17/h4-6,8-13H,7,14-15H2,1-3H3,(H,22,24)(H,23,25)
SMILES: CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C22H28N2O4/c1-22(2,3)28-21(26)24-16-8-7-15-23-20(25)17-11-13-19(14-12-17)27-18-9-5-4-6-10-18/h4-6,9-14H,7-8,15-16H2,1-3H3,(H,23,25)(H,24,26)
SMILES: CC(C)(C)OC(=O)NCCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-17-9-5-8-16-24-21(26)18-12-14-20(15-13-18)28-19-10-6-4-7-11-19/h4,6-7,10-15H,5,8-9,16-17H2,1-3H3,(H,24,26)(H,25,27)
SMILES: COc1cc(Oc2ccccc2)ccc1C(=O)NCCNC(=O)OC(C)(C)C
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H26N2O5/c1-21(2,3)28-20(25)23-13-12-22-19(24)17-11-10-16(14-18(17)26-4)27-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)(H,23,25)
SMILES: COc1cc(Oc2ccccc2)ccc1C(=O)NCCCNC(=O)OC(C)(C)C
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-14-8-13-23-20(25)18-12-11-17(15-19(18)27-4)28-16-9-6-5-7-10-16/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,23,25)(H,24,26)
SMILES: COc1cc(Oc2ccccc2)ccc1C(=O)NCCCCNC(=O)OC(C)(C)C
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C23H30N2O5/c1-23(2,3)30-22(27)25-15-9-8-14-24-21(26)19-13-12-18(16-20(19)28-4)29-17-10-6-5-7-11-17/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H,24,26)(H,25,27)
SMILES: COc1cc(Oc2ccccc2)ccc1C(=O)NCCCCCNC(=O)OC(C)(C)C
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)26-16-10-6-9-15-25-22(27)20-14-13-19(17-21(20)29-4)30-18-11-7-5-8-12-18/h5,7-8,11-14,17H,6,9-10,15-16H2,1-4H3,(H,25,27)(H,26,28)
SMILES: OC(c1ccccc1)c1ccc(Oc2ccccc2)cc1
SELFIES: [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C19H16O2/c20-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)21-17-9-5-2-6-10-17/h1-14,19-20H
SMILES: OC(c1ccccc1)c1cccc(Oc2ccccc2)c1
SELFIES: [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C19H16O2/c20-19(15-8-3-1-4-9-15)16-10-7-13-18(14-16)21-17-11-5-2-6-12-17/h1-14,19-20H
SMILES: N#CC(c1ccccc1)c1ccc(Oc2ccccc2)cc1
SELFIES: [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C20H15NO/c21-15-20(16-7-3-1-4-8-16)17-11-13-19(14-12-17)22-18-9-5-2-6-10-18/h1-14,20H
SMILES: N#CC(c1ccccc1)c1cccc(Oc2ccccc2)c1
SELFIES: [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C20H15NO/c21-15-20(16-8-3-1-4-9-16)17-10-7-13-19(14-17)22-18-11-5-2-6-12-18/h1-14,20H
SMILES: OCc1ccc(Oc2ccccc2)c2ccccc12
SELFIES: [O][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
InChI: InChI=1S/C17H14O2/c18-12-13-10-11-17(16-9-5-4-8-15(13)16)19-14-6-2-1-3-7-14/h1-11,18H,12H2
SMILES: C1CC2C3CCC(C3)C2C1
SELFIES: [C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2
SMILES: O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@@H](COc4ccon4)OC3=O)cc2F)CC1
SELFIES: [O][=C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][N][C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2][F][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m0/s1
SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/C=C/CCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][C][C][C][C][C]
InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-30,54H,4-18,31-53H2,1-3H3/b22-19+,23-20+,24-21+,28-25+,29-26+,30-27+
SMILES: Cc1ccc2nc(C)sc2c1
SELFIES: [C][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H9NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3
SMILES: Cc1nc2cc([N+](=O)[O-])ccc2s1
SELFIES: [C][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][S][Ring1][N]
InChI: InChI=1S/C8H6N2O2S/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
SMILES: Cc1nc2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2s1
SELFIES: [C][C][=N][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C16H12N2O6S2/c1-8-17-13-3-2-12(7-14(13)25-8)26(23,24)18-11-5-9(15(19)20)4-10(6-11)16(21)22/h2-7,18H,1H3,(H,19,20)(H,21,22)
SMILES: Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][N][Ring1][#Branch1][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C17H18N2/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18/h3-8H,9-11H2,1-2H3
SMILES: c1ccc(C2OC2c2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][=C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H
SMILES: O=C(c1ccccc1)C(O)c1ccccc1
SELFIES: [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
SMILES: OC(CP)c1ccccc1
SELFIES: [O][C][Branch1][Ring1][C][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11OP/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
SMILES: O=C1CCCCC1c1ccccc1
SELFIES: [O][=C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
SMILES: OC(c1c2ccccc2cc2ccccc12)C(F)(F)F
SELFIES: [O][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H
SMILES: O=C1CC(c2ccccc2)Oc2ccccc21
SELFIES: [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
SMILES: Cc1cccc(O)c1-c1c(C)cccc1O
SELFIES: [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C14H14O2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8,15-16H,1-2H3
SMILES: CCCCCCCCCCCCCCCCCCOP1OCC2(COP(C)OC2)CO1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][O][C][C][Branch1][O][C][O][P][Branch1][C][C][O][C][Ring1][#Branch1][C][O][Ring1][N]
InChI: InChI=1S/C24H48O5P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-31-28-22-24(23-29-31)20-26-30(2)27-21-24/h3-23H2,1-2H3
SMILES: CCN(CC)C1=CC2OC3=CC(=O)C4=C(CC=CC4)C3N=C2C=C1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][=C][C][Ring1][=Branch1][C][Ring1][O][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H22N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-6,9-12,18,20H,3-4,7-8H2,1-2H3
SMILES: CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F
SELFIES: [C][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring2][C][Ring1][S][C][Ring2][Ring1][C][C][C][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C23H33F9O3/c1-6-14-12-9-13(11-20(34,22(27,28)29)23(30,31)32)16(10-12)15(14)7-8-19(5,21(24,25)26)17(33)35-18(2,3)4/h12-16,34H,6-11H2,1-5H3
SMILES: CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
SELFIES: [C][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring2][C][Ring1][S][C][Ring2][Ring1][C][C][C][C][Branch1][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C30H41F9O3/c1-4-21-17-12-18(14-27(41,29(34,35)36)30(37,38)39)23(13-17)22(21)5-6-25(2,28(31,32)33)24(40)42-26(3)19-8-15-7-16(10-19)11-20(26)9-15/h15-23,41H,4-14H2,1-3H3
SMILES: CCOCOC(CC1CC2CC1C(C)C2CC1C(CC)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F
SELFIES: [C][C][O][C][O][C][Branch2][Branch1][O][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][Ring1][=Branch1][C][C][C][Branch1][Ring1][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1][C][Ring1][S][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C29H40F12O3/c1-4-19-15-6-17(11-24(42,26(30,31)32)27(33,34)35)22(9-15)23(19)10-21-14(3)20-8-16(21)7-18(20)12-25(28(36,37)38,29(39,40)41)44-13-43-5-2/h14-23,42H,4-13H2,1-3H3
SMILES: CCC1C2CC(C1CC1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
SELFIES: [C][C][C][C][C][C][Branch2][Ring2][=C][C][Ring1][Branch1][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring2][C][Ring1][S][C][Ring2][Ring1][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C28H39F9O3/c1-6-17-16-9-21(24(11-16,26(29,30)31)22(38)40-23(3,4)5)20(17)10-19-13(2)18-8-14(19)7-15(18)12-25(39,27(32,33)34)28(35,36)37/h13-21,39H,6-12H2,1-5H3
SMILES: CCC1C2CC(C1CCC(C)(C)C#N)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
SELFIES: [C][C][C][C][C][C][Branch1][#C][C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H32F3NO2/c1-7-14-13-10-16(15(14)8-9-19(5,6)12-25)20(11-13,21(22,23)24)17(26)27-18(2,3)4/h13-16H,7-11H2,1-6H3
SMILES: CCC1C2CC(C1CCC(C)(C(=O)OC)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
SELFIES: [C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=N]
InChI: InChI=1S/C22H32F6O4/c1-7-13-12-10-15(14(13)8-9-19(5,16(29)31-6)21(23,24)25)20(11-12,22(26,27)28)17(30)32-18(2,3)4/h12-15H,7-11H2,1-6H3
SMILES: CCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
SELFIES: [C][C][C][Branch2][Ring2][#Branch2][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C31H42F6O4/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28/h17-23H,4-16H2,1-3H3
SMILES: CC(C)(c1ccc(C(C)(c2cc(CO)c(O)c(CO)c2)c2cc(CO)c(O)c(CO)c2)cc1)c1cc(CO)c(O)c(CO)c1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][=C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][O][C][=C][Ring2][Ring1][=C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][O]
InChI: InChI=1S/C35H40O9/c1-34(2,28-8-20(14-36)31(42)21(9-28)15-37)26-4-6-27(7-5-26)35(3,29-10-22(16-38)32(43)23(11-29)17-39)30-12-24(18-40)33(44)25(13-30)19-41/h4-13,36-44H,14-19H2,1-3H3
SMILES: COCc1cc(C(C)(C)c2ccc(C(C)(c3cc(COC)c(O)c(COC)c3)c3cc(COC)c(O)c(COC)c3)cc2)cc(COC)c1O
SELFIES: [C][O][C][C][=C][C][Branch2][=Branch1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][Ring2][C][O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][O][C][=C][Ring1][=N][C][=C][C][Branch1][Ring2][C][O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][O][C][=C][Ring1][=N][C][=C][Ring2][Ring2][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C41H52O9/c1-40(2,34-14-26(20-45-4)37(42)27(15-34)21-46-5)32-10-12-33(13-11-32)41(3,35-16-28(22-47-6)38(43)29(17-35)23-48-7)36-18-30(24-49-8)39(44)31(19-36)25-50-9/h10-19,42-44H,20-25H2,1-9H3
SMILES: COCc1cc(C(C)(C)c2cc(C(C)(C)c3cc(COC)c(O)c(COC)c3)cc(C(C)(C)c3cc(COC)c(O)c(COC)c3)c2)cc(COC)c1O
SELFIES: [C][O][C][C][=C][C][Branch2][=Branch1][#C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring2][C][O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][O][C][=C][Ring1][=N][=C][C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring2][C][O][C][=C][Branch1][C][O][C][Branch1][Ring2][C][O][C][=C][Ring1][=N][=C][Ring2][Ring2][=Branch1][=C][C][Branch1][Ring2][C][O][C][=C][Ring2][Branch1][C][O]
InChI: InChI=1S/C45H60O9/c1-43(2,34-13-28(22-49-7)40(46)29(14-34)23-50-8)37-19-38(44(3,4)35-15-30(24-51-9)41(47)31(16-35)25-52-10)21-39(20-37)45(5,6)36-17-32(26-53-11)42(48)33(18-36)27-54-12/h13-21,46-48H,22-27H2,1-12H3
SMILES: COCN(COC)c1nc(N(COC)C(C)=O)nc(N(COC)C(C)=O)n1
SELFIES: [C][O][C][N][Branch1][Ring2][C][O][C][C][=N][C][Branch1][N][N][Branch1][Ring2][C][O][C][C][Branch1][C][C][=O][=N][C][Branch1][N][N][Branch1][Ring2][C][O][C][C][Branch1][C][C][=O][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H26N6O6/c1-11(22)20(9-26-5)14-16-13(19(7-24-3)8-25-4)17-15(18-14)21(10-27-6)12(2)23/h7-10H2,1-6H3
SMILES: COCN1C(=O)N(COC)C(OC)C1OC
SELFIES: [C][O][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][Branch1][Ring1][O][C][C][Ring1][O][O][C]
InChI: InChI=1S/C9H18N2O5/c1-13-5-10-7(15-3)8(16-4)11(6-14-2)9(10)12/h7-8H,5-6H2,1-4H3
SMILES: CCCCCCCCCCCCCCCCCCNc1cccc(O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-23-19-18-20-24(26)22-23/h18-20,22,25-26H,2-17,21H2,1H3
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)cc(O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-25(29)22-19-23(27)21-24(28)20-22/h19-21,27-28H,2-18H2,1H3,(H,26,29)
SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)CC)C(C)OC(=O)[C@H](C(C)C)NC1=O.[2H-].[2H-]
SELFIES: [C][/C][=C][\N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Branch2][O][N][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Branch2][=Branch1][=O].[2H-1].[2H-1]
InChI: InChI=1S/C75H124N14O16.2H/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5;;/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100);;/q;2*-1/b49-22-;;/t44?,45?,46-,47?,50+,51+,52-,54-,55-,56+,57-,58+,59-,60-,61?,62-;;/m1../s1/i;2*1+1
SMILES: C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O
SELFIES: [C][=C][C@H1][C][C@@][Ring1][Ring1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m0/s1
SMILES: C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC.CC#CC.CC#CC#CC#CC.CC#CC#CC#CC#CC#CC.N
SELFIES: [C].[C].[C].[C].[C].[C][#C].[C][#C][C].[C][#C][C][#C][C].[C][#C][C][#C][C][#C].[C][#C][C][#C][C][#C][C].[C][#C][C][#C][C][#C][C][#C][C].[C][#C][C][#C][C][#C][C][#C][C][#C].[C][#C][C][#C][C][#C][C][#C][C][#C][C].[C][#C][C][#C][C][#C][C][#C][C][#C][C][#C][C].[C][C][#C][C].[C][C][#C][C][#C][C][#C][C].[C][C][#C][C][#C][C][#C][C][#C][C][#C][C].[N]
InChI: InChI=1S/C13H4.C12H6.C11H4.C10H2.C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.C3H4.C2H2.5CH4.H3N/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;;;/h1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;5*1H4;1H3