EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@H]1C[C@@H](O)C[C@](O)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H25NO5S/c1-3-14-8-13(20)9-18(22,24-14)16-11-25-17(21)19(16)10-12-4-6-15(23-2)7-5-12/h4-7,13-14,16,20,22H,3,8-11H2,1-2H3/t13-,14-,16+,18-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@H](O)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H31NO5S/c1-4-5-6-7-19-12-17(24)13-22(27-3,28-19)20-15-29-21(25)23(20)14-16-8-10-18(26-2)11-9-16/h4,8-11,17,19-20,24H,1,5-7,12-15H2,2-3H3/t17-,19+,20-,22+/m0/s1
SMILES: C=CCCC[C@@H]1C[C@@H](O)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H31NO5S/c1-4-5-6-7-19-12-17(24)13-22(27-3,28-19)20-15-29-21(25)23(20)14-16-8-10-18(26-2)11-9-16/h4,8-11,17,19-20,24H,1,5-7,12-15H2,2-3H3/t17-,19-,20+,22-/m1/s1
SMILES: C=C[C@@H](C)CC[C@@H]1C[C@H](O)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C@@H1][Branch1][C][C][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H33NO5S/c1-5-16(2)6-9-20-12-18(25)13-23(28-4,29-20)21-15-30-22(26)24(21)14-17-7-10-19(27-3)11-8-17/h5,7-8,10-11,16,18,20-21,25H,1,6,9,12-15H2,2-4H3/t16-,18+,20-,21+,23-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H](O)C[C@@H](CCc3ccccc3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C25H31NO5S/c1-29-21-11-9-19(10-12-21)16-26-23(17-32-24(26)28)25(30-2)15-20(27)14-22(31-25)13-8-18-6-4-3-5-7-18/h3-7,9-12,20,22-23,27H,8,13-17H2,1-2H3/t20-,22-,23+,25-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@@H](O)C[C@@H](CCc3ccccc3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C25H31NO5S/c1-29-21-11-9-19(10-12-21)16-26-23(17-32-24(26)28)25(30-2)15-20(27)14-22(31-25)13-8-18-6-4-3-5-7-18/h3-7,9-12,20,22-23,27H,8,13-17H2,1-2H3/t20-,22+,23-,25+/m0/s1
SMILES: CC[C@@H]1C[C@@H](O)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H27NO5S/c1-4-15-9-14(21)10-19(24-3,25-15)17-12-26-18(22)20(17)11-13-5-7-16(23-2)8-6-13/h5-8,14-15,17,21H,4,9-12H2,1-3H3/t14-,15-,17+,19-/m1/s1
SMILES: C=CCCC#CC(=O)OC
SELFIES: [C][=C][C][C][C][#C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C8H10O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-5H2,2H3
SMILES: C=CCC/C(C)=C\C(=O)OC
SELFIES: [C][=C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C9H14O2/c1-4-5-6-8(2)7-9(10)11-3/h4,7H,1,5-6H2,2-3H3/b8-7-
SMILES: C=CCC/C(C)=C\C(=O)O
SELFIES: [C][=C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H12O2/c1-3-4-5-7(2)6-8(9)10/h3,6H,1,4-5H2,2H3,(H,9,10)/b7-6-
SMILES: C=CCCC[C@@H]1C[C@H](OS(=O)(=O)C(F)(F)F)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@H1][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][#C]
InChI: InChI=1S/C23H30F3NO7S2/c1-4-5-6-7-18-12-19(34-36(29,30)23(24,25)26)13-22(32-3,33-18)20-15-35-21(28)27(20)14-16-8-10-17(31-2)11-9-16/h4,8-11,18-20H,1,5-7,12-15H2,2-3H3/t18-,19+,20+,22-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)/C=C(/C)CCC=C)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][P]
InChI: InChI=1S/C30H41NO6S/c1-6-8-10-12-25-18-26(36-28(32)17-22(3)11-9-7-2)19-30(35-5,37-25)27-21-38-29(33)31(27)20-23-13-15-24(34-4)16-14-23/h6-7,13-17,25-27H,1-2,8-12,18-21H2,3-5H3/b22-17-/t25-,26-,27+,30-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)C=C(C)C)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][=C]
InChI: InChI=1S/C27H37NO6S/c1-6-7-8-9-22-15-23(33-25(29)14-19(2)3)16-27(32-5,34-22)24-18-35-26(30)28(24)17-20-10-12-21(31-4)13-11-20/h6,10-14,22-24H,1,7-9,15-18H2,2-5H3/t22-,23-,24+,27-/m1/s1
SMILES: C=C/C=C/CC/C(C)=C\C(=O)O[C@@H]1C[C@@H](CCCC=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
SELFIES: [C][=C][/C][=C][/C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][C][C][=C][O][C@@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C32H43NO6S/c1-6-8-10-12-13-24(3)19-30(34)38-28-20-27(14-11-9-7-2)39-32(21-28,37-5)29-23-40-31(35)33(29)22-25-15-17-26(36-4)18-16-25/h6-8,10,15-19,27-29H,1-2,9,11-14,20-23H2,3-5H3/b10-8+,24-19-/t27-,28-,29+,32-/m1/s1
SMILES: C=CCC/C(C)=C\C(=O)O[C@@H]1C[C@@H](CC[C@H](C)C=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
SELFIES: [C][=C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch2][C][C][C@H1][Branch1][C][C][C][=C][O][C@@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][=N]
InChI: InChI=1S/C31H43NO6S/c1-7-9-10-23(4)17-29(33)37-27-18-26(14-11-22(3)8-2)38-31(19-27,36-6)28-21-39-30(34)32(28)20-24-12-15-25(35-5)16-13-24/h7-8,12-13,15-17,22,26-28H,1-2,9-11,14,18-21H2,3-6H3/b23-17-/t22-,26-,27-,28+,31-/m1/s1
SMILES: C=CCC/C(C)=C\C(=O)O[C@@H]1C[C@@H](CCc2ccccc2)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][#C]
InChI: InChI=1S/C33H41NO6S/c1-5-6-10-24(2)19-31(35)39-29-20-28(18-13-25-11-8-7-9-12-25)40-33(21-29,38-4)30-23-41-32(36)34(30)22-26-14-16-27(37-3)17-15-26/h5,7-9,11-12,14-17,19,28-30H,1,6,10,13,18,20-23H2,2-4H3/b24-19-/t28-,29-,30+,33-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H](OC(=O)C=C(C)C)C[C@@H](CCc3ccccc3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][C][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H37NO6S/c1-21(2)16-28(32)36-26-17-25(15-10-22-8-6-5-7-9-22)37-30(18-26,35-4)27-20-38-29(33)31(27)19-23-11-13-24(34-3)14-12-23/h5-9,11-14,16,25-27H,10,15,17-20H2,1-4H3/t25-,26-,27+,30-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][S]
InChI: InChI=1S/C29H35NO6S/c1-4-5-7-12-24-17-25(35-27(31)22-10-8-6-9-11-22)18-29(34-3,36-24)26-20-37-28(32)30(26)19-21-13-15-23(33-2)16-14-21/h4,6,8-11,13-16,24-26H,1,5,7,12,17-20H2,2-3H3/t24-,25-,26+,29-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccc(OC)cc2)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring2][C]
InChI: InChI=1S/C30H37NO7S/c1-5-6-7-8-25-17-26(37-28(32)22-11-15-24(35-3)16-12-22)18-30(36-4,38-25)27-20-39-29(33)31(27)19-21-9-13-23(34-2)14-10-21/h5,9-16,25-27H,1,6-8,17-20H2,2-4H3/t25-,26-,27+,30-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](OC(=O)c2ccc(S(C)(=O)=O)cc2)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H37NO8S2/c1-5-6-7-8-24-17-25(38-28(32)22-11-15-26(16-12-22)41(4,34)35)18-30(37-3,39-24)27-20-40-29(33)31(27)19-21-9-13-23(36-2)14-10-21/h5,9-16,24-25,27H,1,6-8,17-20H2,2-4H3/t24-,25-,27+,30-/m1/s1
SMILES: C=CCCCCC(=O)O[C@@H]1C[C@@H](CCCC=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
SELFIES: [C][=C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][C][C][=C][O][C@@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C29H41NO6S/c1-5-7-9-11-13-27(31)35-25-18-24(12-10-8-6-2)36-29(19-25,34-4)26-21-37-28(32)30(26)20-22-14-16-23(33-3)17-15-22/h5-6,14-17,24-26H,1-2,7-13,18-21H2,3-4H3/t24-,25-,26+,29-/m1/s1
SMILES: C=CCCCCCC(=O)O[C@@H]1C[C@@H](CCCC=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
SELFIES: [C][=C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][C][C][=C][O][C@@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C30H43NO6S/c1-5-7-9-10-12-14-28(32)36-26-19-25(13-11-8-6-2)37-30(20-26,35-4)27-22-38-29(33)31(27)21-23-15-17-24(34-3)18-16-23/h5-6,15-18,25-27H,1-2,7-14,19-22H2,3-4H3/t25-,26-,27+,30-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H](OC(=O)c3ccccc3)C[C@@H](CCc3ccccc3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][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][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C32H35NO6S/c1-36-26-16-14-24(15-17-26)21-33-29(22-40-31(33)35)32(37-2)20-28(38-30(34)25-11-7-4-8-12-25)19-27(39-32)18-13-23-9-5-3-6-10-23/h3-12,14-17,27-29H,13,18-22H2,1-2H3/t27-,28-,29+,32-/m1/s1
SMILES: CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][S]
InChI: InChI=1S/C26H31NO6S/c1-4-20-14-22(32-24(28)19-8-6-5-7-9-19)15-26(31-3,33-20)23-17-34-25(29)27(23)16-18-10-12-21(30-2)13-11-18/h5-13,20,22-23H,4,14-17H2,1-3H3/t20-,22-,23+,26-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCC/C(C)=C\C(=O)O3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][C][C@@H1][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][Ring1][S][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C]
InChI: InChI=1S/C28H39NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h11-15,23-25H,4-10,16-19H2,1-3H3/b20-15-/t23-,24-,25+,28-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCCCCC(=O)O3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][C][C@@H1][Branch1][P][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#C][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C27H39NO6S/c1-31-21-14-12-20(13-15-21)18-28-24(19-35-26(28)30)27(32-2)17-23-16-22(34-27)10-8-6-4-3-5-7-9-11-25(29)33-23/h12-15,22-24H,3-11,16-19H2,1-2H3/t22-,23-,24+,27-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCCCCCC(=O)O3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][C][C@@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][S][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C]
InChI: InChI=1S/C28H41NO6S/c1-32-22-15-13-21(14-16-22)19-29-25(20-36-27(29)31)28(33-2)18-24-17-23(35-28)11-9-7-5-3-4-6-8-10-12-26(30)34-24/h13-16,23-25H,3-12,17-20H2,1-2H3/t23-,24-,25+,28-/m1/s1
SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCCCC/C(C)=C\C(=O)O3)O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][C][C][N][C][=Branch1][C][=O][S][C][C@H1][Ring1][=Branch1][C@@][Branch1][Ring1][O][C][C][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][C][C][C][C][C][C][C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H43NO6S/c1-22-11-9-7-5-4-6-8-10-12-25-18-26(36-28(32)17-22)19-30(35-3,37-25)27-21-38-29(33)31(27)20-23-13-15-24(34-2)16-14-23/h13-17,25-27H,4-12,18-21H2,1-3H3/b22-17-/t25-,26-,27+,30-/m1/s1
SMILES: CCCCC[C@@H]1C[C@@H](OC(=O)/C=C(/C)CCCC)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][P]
InChI: InChI=1S/C30H45NO6S/c1-6-8-10-12-25-18-26(36-28(32)17-22(3)11-9-7-2)19-30(35-5,37-25)27-21-38-29(33)31(27)20-23-13-15-24(34-4)16-14-23/h13-17,25-27H,6-12,18-21H2,1-5H3/b22-17-/t25-,26-,27+,30-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](N=[N+]=[N-])C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][Ring2][N][=N+1][=N-1][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H30N4O4S/c1-4-5-6-7-19-12-17(24-25-23)13-22(29-3,30-19)20-15-31-21(27)26(20)14-16-8-10-18(28-2)11-9-16/h4,8-11,17,19-20H,1,5-7,12-15H2,2-3H3/t17-,19-,20+,22-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](N)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)O1
SELFIES: [C][=C][C][C][C][C@@H1][C][C@@H1][Branch1][C][N][C][C@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H32N2O4S/c1-4-5-6-7-19-12-17(23)13-22(27-3,28-19)20-15-29-21(25)24(20)14-16-8-10-18(26-2)11-9-16/h4,8-11,17,19-20H,1,5-7,12-15,23H2,2-3H3/t17-,19-,20+,22-/m1/s1
SMILES: C=CCCC[C@@H]1C[C@@H](NC(=O)/C=C(/C)CCC=C)C[C@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)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][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][P]
InChI: InChI=1S/C30H42N2O5S/c1-6-8-10-12-26-18-24(31-28(33)17-22(3)11-9-7-2)19-30(36-5,37-26)27-21-38-29(34)32(27)20-23-13-15-25(35-4)16-14-23/h6-7,13-17,24,26-27H,1-2,8-12,18-21H2,3-5H3,(H,31,33)/b22-17-/t24-,26-,27+,30-/m1/s1
SMILES: C=CCCCOC(=O)N[C@@H]1C[C@@H](CCCC=C)O[C@@](OC)([C@@H]2CSC(=O)N2Cc2ccc(OC)cc2)C1
SELFIES: [C][=C][C][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][=Branch1][C][C][C][C][=C][O][C@@][Branch1][Ring1][O][C][Branch2][Ring1][Branch2][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C28H40N2O6S/c1-5-7-9-11-24-17-22(29-26(31)35-16-10-8-6-2)18-28(34-4,36-24)25-20-37-27(32)30(25)19-21-12-14-23(33-3)15-13-21/h5-6,12-15,22,24-25H,1-2,7-11,16-20H2,3-4H3,(H,29,31)/t22-,24-,25+,28-/m1/s1
SMILES: Brc1c(N=C2NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
SELFIES: [Br][C][=C][Branch1][=Branch2][N][=C][N][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1].[O][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)
SMILES: O=c1c(Cl)c(N2CCNCC2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H14Cl2N4O/c15-10-1-3-11(4-2-10)20-14(21)13(16)12(9-18-20)19-7-5-17-6-8-19/h1-4,9,17H,5-8H2
SMILES: CC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H16Cl2N4O2/c1-11(23)20-6-8-21(9-7-20)14-10-19-22(16(24)15(14)18)13-4-2-12(17)3-5-13/h2-5,10H,6-9H2,1H3
SMILES: CC(=O)N1CCN(c2cnn(-c3ccc(C)cc3)c(=O)c2Cl)CC1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H19ClN4O2/c1-12-3-5-14(6-4-12)22-17(24)16(18)15(11-19-22)21-9-7-20(8-10-21)13(2)23/h3-6,11H,7-10H2,1-2H3
SMILES: O=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1
SELFIES: [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H18Cl2N4O2/c19-13-3-5-14(6-4-13)24-18(26)16(20)15(11-21-24)22-7-9-23(10-8-22)17(25)12-1-2-12/h3-6,11-12H,1-2,7-10H2
SMILES: CS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H16Cl2N4O3S/c1-25(23,24)20-8-6-19(7-9-20)13-10-18-21(15(22)14(13)17)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3
SMILES: O=C1CN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CCN1
SELFIES: [O][=C][C][N][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl][C][C][N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H12Cl2N4O2/c15-9-1-3-10(4-2-9)20-14(22)13(16)11(7-18-20)19-6-5-17-12(21)8-19/h1-4,7H,5-6,8H2,(H,17,21)
SMILES: O=c1c(Oc2ccc(-c3ccccc3)cc2)c(Oc2ccc(-c3ccccc3)cc2)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][Ring2][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C34H23ClN2O3/c35-28-15-17-29(18-16-28)37-34(38)33(40-31-21-13-27(14-22-31)25-9-5-2-6-10-25)32(23-36-37)39-30-19-11-26(12-20-30)24-7-3-1-4-8-24/h1-23H
SMILES: O=c1c(Oc2ccc(-c3ccccc3)cc2)c(Cl)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][C][Cl][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H14Cl2N2O2/c23-17-8-10-18(11-9-17)26-22(27)21(20(24)14-25-26)28-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-14H
SMILES: O=c1c(Oc2ccc(-c3ccc(F)cc3)cc2)c(Br)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][=C][Branch1][C][Br][C][=N][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H13BrClFN2O2/c23-20-13-26-27(18-9-5-16(24)6-10-18)22(28)21(20)29-19-11-3-15(4-12-19)14-1-7-17(25)8-2-14/h1-13H
SMILES: COCOc1cc(F)ccc1-c1ccc(Oc2c(Cl)cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][O][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][=C][Branch1][C][Cl][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C24H17Cl2FN2O4/c1-31-14-32-22-12-17(27)6-11-20(22)15-2-9-19(10-3-15)33-23-21(26)13-28-29(24(23)30)18-7-4-16(25)5-8-18/h2-13H,14H2,1H3
SMILES: O=c1c(Oc2ccc(-c3ccc(F)cc3F)cc2)c(Cl)cnn1-c1ccc(Cl)cc1
SELFIES: [O][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][=C][Branch1][C][Cl][C][=N][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H12Cl2F2N2O2/c23-14-3-6-16(7-4-14)28-22(29)21(19(24)12-27-28)30-17-8-1-13(2-9-17)18-10-5-15(25)11-20(18)26/h1-12H
SMILES: [N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1
SELFIES: [N-1][=N+1][=N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C22H14ClN5O2/c23-17-8-10-18(11-9-17)28-22(29)21(20(14-25-28)26-27-24)30-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-14H
SMILES: [N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccc(F)cc2)cc1
SELFIES: [N-1][=N+1][=N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C22H13ClFN5O2/c23-16-5-9-18(10-6-16)29-22(30)21(20(13-26-29)27-28-25)31-19-11-3-15(4-12-19)14-1-7-17(24)8-2-14/h1-13H
SMILES: COCOc1cc(F)ccc1-c1ccc(Oc2c(N=[N+]=[N-])cnn(-c3ccc(Cl)cc3)c2=O)cc1
SELFIES: [C][O][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H17ClFN5O4/c1-33-14-34-22-12-17(26)6-11-20(22)15-2-9-19(10-3-15)35-23-21(29-30-27)13-28-31(24(23)32)18-7-4-16(25)5-8-18/h2-13H,14H2,1H3