EdisonScientific/glyph-datasets huggingface dataset:
SMILES: Clc1ccc2c(c1)OCc1ccccc1N2[C@@H]1CCN(CCc2cncnc2)C1
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C@@H1][C][C][N][Branch1][O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=N]
InChI: InChI=1S/C23H23ClN4O/c24-19-5-6-22-23(11-19)29-15-18-3-1-2-4-21(18)28(22)20-8-10-27(14-20)9-7-17-12-25-16-26-13-17/h1-6,11-13,16,20H,7-10,14-15H2/t20-/m1/s1
SMILES: COc1cnc(CCN2CC[C@H](OS(C)(=O)=O)C2)cn1
SELFIES: [C][O][C][=C][N][=C][Branch2][Ring1][Branch1][C][C][N][C][C][C@H1][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C]
InChI: InChI=1S/C12H19N3O4S/c1-18-12-8-13-10(7-14-12)3-5-15-6-4-11(9-15)19-20(2,16)17/h7-8,11H,3-6,9H2,1-2H3/t11-/m0/s1
SMILES: Fc1ccc2c(c1)COc1cccnc1N2[C@@H]1CCN(CCc2cnccn2)C1
SELFIES: [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C@@H1][C][C][N][Branch1][O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N]
InChI: InChI=1S/C22H22FN5O/c23-17-3-4-20-16(12-17)15-29-21-2-1-7-26-22(21)28(20)19-6-11-27(14-19)10-5-18-13-24-8-9-25-18/h1-4,7-9,12-13,19H,5-6,10-11,14-15H2/t19-/m1/s1
SMILES: COc1cnnc(CCN2CC[C@H](OS(C)(=O)=O)C2)c1
SELFIES: [C][O][C][=C][N][=N][C][Branch2][Ring1][Branch1][C][C][N][C][C][C@H1][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][C]
InChI: InChI=1S/C12H19N3O4S/c1-18-12-7-10(14-13-8-12)3-5-15-6-4-11(9-15)19-20(2,16)17/h7-8,11H,3-6,9H2,1-2H3/t11-/m0/s1
SMILES: COc1cnnc(CCN2CC[C@@H](N3c4ccc(F)cc4OCc4cccnc43)C2)c1
SELFIES: [C][O][C][=C][N][=N][C][Branch2][Ring2][=Branch1][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C23H24FN5O2/c1-30-20-12-18(27-26-13-20)6-9-28-10-7-19(14-28)29-21-5-4-17(24)11-22(21)31-15-16-3-2-8-25-23(16)29/h2-5,8,11-13,19H,6-7,9-10,14-15H2,1H3/t19-/m1/s1
SMILES: CS(=O)(=O)O[C@H]1CCN(CCc2ccc3c(c2)OCO3)C1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S]
InChI: InChI=1S/C14H19NO5S/c1-21(16,17)20-12-5-7-15(9-12)6-4-11-2-3-13-14(8-11)19-10-18-13/h2-3,8,12H,4-7,9-10H2,1H3/t12-/m0/s1
SMILES: Clc1ccc2c(c1)N([C@@H]1CCN(CCc3ccc4c(c3)OCO4)C1)c1ncccc1OC2
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][N][C@@H1][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][N]
InChI: InChI=1S/C25H24ClN3O3/c26-19-5-4-18-15-30-23-2-1-9-27-25(23)29(21(18)13-19)20-8-11-28(14-20)10-7-17-3-6-22-24(12-17)32-16-31-22/h1-6,9,12-13,20H,7-8,10-11,14-16H2/t20-/m1/s1
SMILES: CS(=O)(=O)O[C@H]1CCN(CCc2ccc(N3CCCC3)cc2)C1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C]
InChI: InChI=1S/C17H26N2O3S/c1-23(20,21)22-17-9-13-18(14-17)12-8-15-4-6-16(7-5-15)19-10-2-3-11-19/h4-7,17H,2-3,8-14H2,1H3/t17-/m0/s1
SMILES: Clc1cnc2c(c1)N([C@@H]1CCN(CCc3ccc(N4CCCC4)cc3)C1)c1ccccc1OC2
SELFIES: [Cl][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][#C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][=C]
InChI: InChI=1S/C28H31ClN4O/c29-22-17-27-25(30-18-22)20-34-28-6-2-1-5-26(28)33(27)24-12-16-31(19-24)15-11-21-7-9-23(10-8-21)32-13-3-4-14-32/h1-2,5-10,17-18,24H,3-4,11-16,19-20H2/t24-/m1/s1
SMILES: CS(=O)(=O)OCCc1ccc(N2CCCC2)cc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
InChI: InChI=1S/C13H19NO3S/c1-18(15,16)17-11-8-12-4-6-13(7-5-12)14-9-2-3-10-14/h4-7H,2-3,8-11H2,1H3
SMILES: CN(CCc1ccc(N2CCCC2)cc1)CCN1c2ccccc2COc2cccnc21
SELFIES: [C][N][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C27H32N4O/c1-29(18-14-22-10-12-24(13-11-22)30-16-4-5-17-30)19-20-31-25-8-3-2-7-23(25)21-32-26-9-6-15-28-27(26)31/h2-3,6-13,15H,4-5,14,16-21H2,1H3
SMILES: Fc1cnc2c(c1)Nc1ccccc1OC2
SELFIES: [F][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N]
InChI: InChI=1S/C12H9FN2O/c13-8-5-10-11(14-6-8)7-16-12-4-2-1-3-9(12)15-10/h1-6,15H,7H2
SMILES: COc1cccc(CCOS(C)(=O)=O)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=N]
InChI: InChI=1S/C10H14O4S/c1-13-10-5-3-4-9(8-10)6-7-14-15(2,11)12/h3-5,8H,6-7H2,1-2H3
SMILES: COc1cccc(CCN(C)CCN2c3ccccc3OCc3ncc(F)cc32)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][S][=C][Ring2][Ring1][N]
InChI: InChI=1S/C24H26FN3O2/c1-27(11-10-18-6-5-7-20(14-18)29-2)12-13-28-22-8-3-4-9-24(22)30-17-21-23(28)15-19(25)16-26-21/h3-9,14-16H,10-13,17H2,1-2H3
SMILES: CS(=O)(=O)OCCc1ncc(N2CCCC2)cn1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O]
InChI: InChI=1S/C11H17N3O3S/c1-18(15,16)17-7-4-11-12-8-10(9-13-11)14-5-2-3-6-14/h8-9H,2-7H2,1H3
SMILES: CN(CCc1ncc(N2CCCC2)cn1)CCN1c2ccccc2OCc2cccnc21
SELFIES: [C][N][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C25H30N6O/c1-29(14-10-24-27-17-21(18-28-24)30-12-4-5-13-30)15-16-31-22-8-2-3-9-23(22)32-19-20-7-6-11-26-25(20)31/h2-3,6-9,11,17-18H,4-5,10,12-16,19H2,1H3
SMILES: COc1cc(CCOS(C)(=O)=O)ccn1
SELFIES: [C][O][C][=C][C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=N][Ring1][=N]
InChI: InChI=1S/C9H13NO4S/c1-13-9-7-8(3-5-10-9)4-6-14-15(2,11)12/h3,5,7H,4,6H2,1-2H3
SMILES: COc1cc(CCN(C)CCN2c3cc(F)ccc3OCc3cccnc32)ccn1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][P][C][C][N][Branch1][C][C][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][=C][C][=N][Ring2][Ring1][N]
InChI: InChI=1S/C23H25FN4O2/c1-27(11-8-17-7-10-25-22(14-17)29-2)12-13-28-20-15-19(24)5-6-21(20)30-16-18-4-3-9-26-23(18)28/h3-7,9-10,14-15H,8,11-13,16H2,1-2H3
SMILES: COc1cnc(CCOS(C)(=O)=O)cn1
SELFIES: [C][O][C][=C][N][=C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][=N]
InChI: InChI=1S/C8H12N2O4S/c1-13-8-6-9-7(5-10-8)3-4-14-15(2,11)12/h5-6H,3-4H2,1-2H3
SMILES: COc1cnc(CCN(C)CCN2c3cc(Cl)ccc3COc3ccccc32)cn1
SELFIES: [C][O][C][=C][N][=C][Branch2][Ring1][P][C][C][N][Branch1][C][C][C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=N][Ring2][Ring1][N]
InChI: InChI=1S/C23H25ClN4O2/c1-27(10-9-19-14-26-23(29-2)15-25-19)11-12-28-20-5-3-4-6-22(20)30-16-17-7-8-18(24)13-21(17)28/h3-8,13-15H,9-12,16H2,1-2H3
SMILES: Fc1ccc2c(c1)Nc1ccccc1CO2
SELFIES: [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][N]
InChI: InChI=1S/C13H10FNO/c14-10-5-6-13-12(7-10)15-11-4-2-1-3-9(11)8-16-13/h1-7,15H,8H2
SMILES: CN(C)c1ccc(CCOS(C)(=O)=O)cn1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][=N]
InChI: InChI=1S/C10H16N2O3S/c1-12(2)10-5-4-9(8-11-10)6-7-15-16(3,13)14/h4-5,8H,6-7H2,1-3H3
SMILES: CN(CCc1ccc(N(C)C)nc1)CCN1c2ccccc2COc2ccc(F)cc21
SELFIES: [C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C25H29FN4O/c1-28(2)25-11-8-19(17-27-25)12-13-29(3)14-15-30-22-7-5-4-6-20(22)18-31-24-10-9-21(26)16-23(24)30/h4-11,16-17H,12-15,18H2,1-3H3
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)/C=C(/C)CCC=C)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][=C][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H31NO5S/c1-4-6-8-10-16-12-17(26-19(23)11-15(3)9-7-5-2)13-21(25,27-16)18-14-28-20(24)22-18/h4-5,11,16-18,25H,1-2,6-10,12-14H2,3H3,(H,22,24)/b15-11-/t16-,17-,18+,21-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](NC(=O)/C=C(/C)CCC=C)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][=C][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H32N2O4S/c1-4-6-8-10-17-12-16(22-19(24)11-15(3)9-7-5-2)13-21(26,27-17)18-14-28-20(25)23-18/h4-5,11,16-18,26H,1-2,6-10,12-14H2,3H3,(H,22,24)(H,23,25)/b15-11-/t16-,17-,18+,21-/m1/s1
SMILES: CCCCC[C@@H]1C[C@@H](OC(=O)/C=C(/C)CCCC)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][C][C][C][C][C@@H1][C][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][C][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H35NO5S/c1-4-6-8-10-16-12-17(26-19(23)11-15(3)9-7-5-2)13-21(25,27-16)18-14-28-20(24)22-18/h11,16-18,25H,4-10,12-14H2,1-3H3,(H,22,24)/b15-11-/t16-,17-,18+,21-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)C=C(C)C)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H27NO5S/c1-4-5-6-7-13-9-14(23-16(20)8-12(2)3)10-18(22,24-13)15-11-25-17(21)19-15/h4,8,13-15,22H,1,5-7,9-11H2,2-3H3,(H,19,21)/t13-,14-,15+,18-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H25NO5S/c1-2-3-5-10-15-11-16(25-18(22)14-8-6-4-7-9-14)12-20(24,26-15)17-13-27-19(23)21-17/h2,4,6-9,15-17,24H,1,3,5,10-13H2,(H,21,23)/t15-,16-,17+,20-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccc(OC)cc2)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H27NO6S/c1-3-4-5-6-16-11-17(12-21(25,28-16)18-13-29-20(24)22-18)27-19(23)14-7-9-15(26-2)10-8-14/h3,7-10,16-18,25H,1,4-6,11-13H2,2H3,(H,22,24)/t16-,17-,18+,21-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C21H27NO7S2/c1-3-4-5-6-15-11-16(12-21(25,29-15)18-13-30-20(24)22-18)28-19(23)14-7-9-17(10-8-14)31(2,26)27/h3,7-10,15-16,18,25H,1,4-6,11-13H2,2H3,(H,22,24)/t15-,16-,18+,21-/m1/s1
SMILES: C=CCC/C(C)=C\C(=O)O[C@@H]1C[C@@H](CCc2ccccc2)O[C@@](O)([C@@H]2CSC(=O)N2)C1
SELFIES: [C][=C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C24H31NO5S/c1-3-4-8-17(2)13-22(26)29-20-14-19(12-11-18-9-6-5-7-10-18)30-24(28,15-20)21-16-31-23(27)25-21/h3,5-7,9-10,13,19-21,28H,1,4,8,11-12,14-16H2,2H3,(H,25,27)/b17-13-/t19-,20-,21+,24-/m1/s1
SMILES: CC(C)=CC(=O)O[C@@H]1C[C@@H](CCc2ccccc2)O[C@@](O)([C@@H]2CSC(=O)N2)C1
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H27NO5S/c1-14(2)10-19(23)26-17-11-16(9-8-15-6-4-3-5-7-15)27-21(25,12-17)18-13-28-20(24)22-18/h3-7,10,16-18,25H,8-9,11-13H2,1-2H3,(H,22,24)/t16-,17-,18+,21-/m1/s1
SMILES: O=C1N[C@H]([C@@]2(O)C[C@H](OC(=O)c3ccccc3)C[C@@H](CCc3ccccc3)O2)CS1
SELFIES: [O][=C][N][C@H1][Branch2][Ring2][Branch2][C@@][Branch1][C][O][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2][C][S][Ring2][Ring1][=N]
InChI: InChI=1S/C23H25NO5S/c25-21(17-9-5-2-6-10-17)28-19-13-18(12-11-16-7-3-1-4-8-16)29-23(27,14-19)20-15-30-22(26)24-20/h1-10,18-20,27H,11-15H2,(H,24,26)/t18-,19-,20+,23-/m1/s1
SMILES: CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@](O)([C@@H]2CSC(=O)N2)O1
SELFIES: [C][C][C@@H1][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H21NO5S/c1-2-12-8-13(22-15(19)11-6-4-3-5-7-11)9-17(21,23-12)14-10-24-16(20)18-14/h3-7,12-14,21H,2,8-10H2,1H3,(H,18,20)/t12-,13-,14+,17-/m1/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CCC/C=C\CC1)O[C@@](O)([C@@H]1COC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][#Branch2][C][C][C][/C][=C][\C][C][Ring1][#C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C19H27NO6/c1-13-7-5-3-2-4-6-8-14-10-15(25-17(21)9-13)11-19(23,26-14)16-12-24-18(22)20-16/h2-3,9,14-16,23H,4-8,10-12H2,1H3,(H,20,22)/b3-2-,13-9-/t14-,15-,16+,19-/m1/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CCSC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=N][C][C][C@H1][Branch1][C][C][/C][=C][\C][C][Ring1][S][O][C@@][Branch1][C][O][Branch1][N][C@@H1][C][C][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H31NO5S/c1-14-5-3-4-6-15(2)11-19(23)26-17-12-16(8-7-14)27-21(25,13-17)18-9-10-28-20(24)22-18/h3,5,11,14,16-18,25H,4,6-10,12-13H2,1-2H3,(H,22,24)/b5-3-,15-11-/t14-,16-,17-,18+,21-/m1/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CCC/C=C\CC1)O[C@@](O)(c1cn(C)c(=O)[nH]1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][#Branch2][C][C][C][/C][=C][\C][C][Ring1][#C][O][C@@][Branch1][C][O][Branch1][=C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H28N2O5/c1-14-8-6-4-3-5-7-9-15-11-16(26-18(23)10-14)12-20(25,27-15)17-13-22(2)19(24)21-17/h3-4,10,13,15-16,25H,5-9,11-12H2,1-2H3,(H,21,24)/b4-3-,14-10-/t15-,16-,20-/m1/s1
SMILES: CC/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=N][C][C][C@H1][Branch1][C][C][/C][=C][\C][C][Ring1][S][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H31NO5S/c1-3-15-7-5-4-6-14(2)8-9-16-11-17(26-19(23)10-15)12-21(25,27-16)18-13-28-20(24)22-18/h4,6,10,14,16-18,25H,3,5,7-9,11-13H2,1-2H3,(H,22,24)/b6-4-,15-10-/t14-,16-,17-,18+,21-/m1/s1
SMILES: C/C1=C(\C)C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=N][C][C][C@H1][Branch1][C][C][/C][=C][\C][C][Ring1][P][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H31NO5S/c1-13-6-4-5-7-14(2)15(3)19(23)26-17-10-16(9-8-13)27-21(25,11-17)18-12-28-20(24)22-18/h4,6,13,16-18,25H,5,7-12H2,1-3H3,(H,22,24)/b6-4-,15-14-/t13-,16-,17-,18+,21-/m1/s1
SMILES: C[C@@H]1/C=C\CCC2=C(CCC2)C(=O)O[C@@H]2C[C@@H](CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][C@@H1][/C][=C][\C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][Ring2][Ring1][C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#C]
InChI: InChI=1S/C22H31NO5S/c1-14-5-2-3-6-15-7-4-8-18(15)20(24)27-17-11-16(10-9-14)28-22(26,12-17)19-13-29-21(25)23-19/h2,5,14,16-17,19,26H,3-4,6-13H2,1H3,(H,23,25)/b5-2-/t14-,16-,17-,19+,22-/m1/s1
SMILES: C[C@@H]1/C=C\CCc2ccccc2C(=O)O[C@@H]2C[C@@H](CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][C@@H1][/C][=C][\C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#C]
InChI: InChI=1S/C23H29NO5S/c1-15-6-2-3-7-16-8-4-5-9-19(16)21(25)28-18-12-17(11-10-15)29-23(27,13-18)20-14-30-22(26)24-20/h2,4-6,8-9,15,17-18,20,27H,3,7,10-14H2,1H3,(H,24,26)/b6-2-/t15-,17-,18-,20+,23-/m1/s1
SMILES: O=C1N[C@H]([C@@]2(O)C[C@H]3C[C@@H](CCC/C=C\Cc4cccc(c4)C(=O)O3)O2)CS1
SELFIES: [O][=C][N][C@H1][Branch2][Ring2][Branch2][C@@][Branch1][C][O][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][C][C][/C][=C][\C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1][C][S][Ring2][Ring1][O]
InChI: InChI=1S/C21H25NO5S/c23-19-15-8-5-7-14(10-15)6-3-1-2-4-9-16-11-17(26-19)12-21(25,27-16)18-13-28-20(24)22-18/h1,3,5,7-8,10,16-18,25H,2,4,6,9,11-13H2,(H,22,24)/b3-1-/t16-,17-,18+,21-/m1/s1
SMILES: CC[C@@H]1/C=C\CC/C(C)=C\C(=O)O[C@@H]2C[C@@H](CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][C][C@@H1][/C][=C][\C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][Branch1][C][C][Ring1][S][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#C]
InChI: InChI=1S/C21H31NO5S/c1-3-15-7-5-4-6-14(2)10-19(23)26-17-11-16(9-8-15)27-21(25,12-17)18-13-28-20(24)22-18/h5,7,10,15-18,25H,3-4,6,8-9,11-13H2,1-2H3,(H,22,24)/b7-5-,14-10-/t15-,16-,17-,18+,21-/m1/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CCC(C)(C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][S][C][C][C][Branch1][C][C][Branch1][C][C][/C][=C][\C][C][Ring1][P][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H31NO5S/c1-14-6-4-5-8-20(2,3)9-7-15-11-16(26-18(23)10-14)12-21(25,27-15)17-13-28-19(24)22-17/h5,8,10,15-17,25H,4,6-7,9,11-13H2,1-3H3,(H,22,24)/b8-5-,14-10-/t15-,16-,17+,21-/m1/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)c3ccccc3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H31NO5S/c1-15-7-9-17-5-3-4-6-20(17)16(2)8-10-18-12-19(29-22(26)11-15)13-24(28,30-18)21-14-31-23(27)25-21/h3-6,11,16,18-19,21,28H,7-10,12-14H2,1-2H3,(H,25,27)/b15-11-/t16-,18+,19+,21-,24+/m0/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)c3sccc3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][C][C@H1][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H29NO5S2/c1-13-3-5-15-7-8-29-20(15)14(2)4-6-16-10-17(27-19(24)9-13)11-22(26,28-16)18-12-30-21(25)23-18/h7-9,14,16-18,26H,3-6,10-12H2,1-2H3,(H,23,25)/b13-9-/t14-,16+,17+,18-,22+/m0/s1
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CCCc3ccncc3CCCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch1][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C24H32N2O5S/c1-16-5-2-3-6-18-14-25-10-9-17(18)7-4-8-19-12-20(30-22(27)11-16)13-24(29,31-19)21-15-32-23(28)26-21/h9-11,14,19-21,29H,2-8,12-13,15H2,1H3,(H,26,28)/b16-11-/t19-,20-,21+,24-/m1/s1
SMILES: CC(=O)N1CCCCC(=O)O[C@@H]2C[C@@H](CCCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
SELFIES: [C][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][#C][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][P]
InChI: InChI=1S/C19H30N2O6S/c1-13(22)21-8-4-2-6-14-10-15(26-17(23)7-3-5-9-21)11-19(25,27-14)16-12-28-18(24)20-16/h14-16,25H,2-12H2,1H3,(H,20,24)/t14-,15-,16+,19-/m1/s1
SMILES: C[C@H]1CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)CCCCOC1
SELFIES: [C][C@H1][C][C][C@@H1][C][C@H1][Branch2][Ring1][Branch1][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][C][O][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H29NO6S/c1-12-5-6-13-8-14(24-16(20)4-2-3-7-23-10-12)9-18(22,25-13)15-11-26-17(21)19-15/h12-15,22H,2-11H2,1H3,(H,19,21)/t12-,13+,14+,15-,18+/m0/s1
SMILES: O=C1CCCCCSCCC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)O1
SELFIES: [O][=C][C][C][C][C][C][S][C][C][C][C@@H1][C][C@H1][Branch2][Ring1][Branch1][C][C@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring1][=N][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C17H27NO5S2/c19-15-6-2-1-3-7-24-8-4-5-12-9-13(22-15)10-17(21,23-12)14-11-25-16(20)18-14/h12-14,21H,1-11H2,(H,18,20)/t12-,13-,14+,17-/m1/s1
SMILES: COc1ccc(C2N[C@H](C(=O)O)CS2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][#C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][Branch2][C][=C][Ring1][=C]
InChI: InChI=1S/C11H13NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10?/m0/s1
SMILES: COc1ccc(CN[C@@H](CS)C(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][=N][C][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][C][=C][Ring1][=C]
InChI: InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-12-10(7-16)11(13)14/h2-5,10,12,16H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2C(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S]
InChI: InChI=1S/C12H13NO4S/c1-17-9-4-2-8(3-5-9)6-13-10(11(14)15)7-18-12(13)16/h2-5,10H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2C(=O)N(C)OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][O][C][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H18N2O4S/c1-15(20-3)13(17)12-9-21-14(18)16(12)8-10-4-6-11(19-2)7-5-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2C(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][S]
InChI: InChI=1S/C13H15NO3S/c1-9(15)12-8-18-13(16)14(12)7-10-3-5-11(17-2)6-4-10/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
SMILES: C=CCCC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C
SELFIES: [C][=C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][S][C][C@H1][Ring1][=Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C14H23NO2S2/c1-4-5-6-7-11(16)8-13(17)15-12(10(2)3)9-19-14(15)18/h4,10-12,16H,1,5-9H2,2-3H3/t11-,12+/m1/s1