EdisonScientific/glyph-datasets huggingface dataset:
SMILES: Clc1cscc1NC1=N[C@@H]2CCCCC2N1
SELFIES: [Cl][C][=C][S][C][=C][Ring1][Branch1][N][C][=N][C@@H1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2]
InChI: InChI=1S/C11H14ClN3S/c12-7-5-16-6-10(7)15-11-13-8-3-1-2-4-9(8)14-11/h5-6,8-9H,1-4H2,(H2,13,14,15)/t8-,9?/m1/s1
SMILES: Clc1cscc1NC1=N[C@@H]2CCCC[C@@H]2N1
SELFIES: [Cl][C][=C][S][C][=C][Ring1][Branch1][N][C][=N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2]
InChI: InChI=1S/C11H14ClN3S/c12-7-5-16-6-10(7)15-11-13-8-3-1-2-4-9(8)14-11/h5-6,8-9H,1-4H2,(H2,13,14,15)/t8-,9+
SMILES: Clc1csc(Cl)c1NC1=N[C@@H]2CCCCC2N1
SELFIES: [Cl][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][C][=N][C@@H1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2]
InChI: InChI=1S/C11H13Cl2N3S/c12-6-5-17-10(13)9(6)16-11-14-7-3-1-2-4-8(7)15-11/h5,7-8H,1-4H2,(H2,14,15,16)/t7-,8?/m1/s1
SMILES: Clc1csc(Cl)c1NC1=N[C@@H]2CCCC[C@@H]2N1
SELFIES: [Cl][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][C][=N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2]
InChI: InChI=1S/C11H13Cl2N3S/c12-6-5-17-10(13)9(6)16-11-14-7-3-1-2-4-8(7)15-11/h5,7-8H,1-4H2,(H2,14,15,16)/t7-,8+
SMILES: Clc1cscc1Nc1nc2c(Cl)cccc2[nH]1
SELFIES: [Cl][C][=C][S][C][=C][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C11H7Cl2N3S/c12-6-2-1-3-8-10(6)16-11(14-8)15-9-5-17-4-7(9)13/h1-5H,(H2,14,15,16)
SMILES: Clc1csc(Cl)c1Nc1nc2c(Cl)cccc2[nH]1
SELFIES: [Cl][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C11H6Cl3N3S/c12-5-2-1-3-7-8(5)16-11(15-7)17-9-6(13)4-18-10(9)14/h1-4H,(H2,15,16,17)
SMILES: C.CS(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
SELFIES: [C].[C][S][=Branch1][C][=O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=Ring1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C22H22ClNO3S.CH4/c1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14;/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26);1H4/t15-,28?;/m1./s1
SMILES: c1ccc2c3c([nH]c2c1)CCC3
SELFIES: [C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C11H11N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-2,4,6,12H,3,5,7H2
SMILES: c1ccc2c3c([nH]c2c1)CCCC3
SELFIES: [C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2
SMILES: CCOC(=O)CC1CCc2c1[nH]c1ccc(F)cc21
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C15H16FNO2/c1-2-19-14(18)7-9-3-5-11-12-8-10(16)4-6-13(12)17-15(9)11/h4,6,8-9,17H,2-3,5,7H2,1H3
SMILES: O=C(O)CC1CCc2c1[nH]c1ccc(F)cc21
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=C][Ring1][Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C13H12FNO2/c14-8-2-4-11-10(6-8)9-3-1-7(5-12(16)17)13(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)
SMILES: O=C(O)CC1CCc2c1[nH]c1c(Br)cc(F)cc21
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=C][Ring1][Branch1][NH1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C13H11BrFNO2/c14-10-5-7(15)4-9-8-2-1-6(3-11(17)18)12(8)16-13(9)10/h4-6,16H,1-3H2,(H,17,18)
SMILES: O=C(O)CC1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=C][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)
SMILES: O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
SELFIES: [O][=C][Branch1][C][O][C][C@H1][C][C][C][=C][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1
SMILES: CC(c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC2CC(=O)O
SELFIES: [C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][Ring1][=C][C][C][C][Ring1][S][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H21ClFNO4S/c1-12(13-3-6-15(23)7-4-13)25-21-14(9-20(26)27)5-8-17(21)18-10-16(24)11-19(22(18)25)30(2,28)29/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,26,27)
SMILES: CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=Ring1][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C22H21ClFNO4S/c1-30(28,29)19-11-16(24)10-18-17-4-2-3-14(9-20(26)27)21(17)25(22(18)19)12-13-5-7-15(23)8-6-13/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
SMILES: CCOC(=O)CC1CCCc2c1[nH]c1c(Br)cc(F)cc21
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C16H17BrFNO2/c1-2-21-14(20)6-9-4-3-5-11-12-7-10(18)8-13(17)16(12)19-15(9)11/h7-9,19H,2-6H2,1H3
SMILES: CCOC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C23H22BrClFNO2/c1-2-29-21(28)10-15-4-3-5-18-19-11-17(26)12-20(24)23(19)27(22(15)18)13-14-6-8-16(25)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3
SMILES: CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3=O
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=Ring1][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C21H17ClFNO5S/c1-30(28,29)17-9-14(23)8-15-19-16(25)6-12(7-18(26)27)20(19)24(21(15)17)10-11-2-4-13(22)5-3-11/h2-5,8-9,12H,6-7,10H2,1H3,(H,26,27)/t12-/m1/s1
SMILES: COC(=O)C[C@H]1CC(=O)c2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
SELFIES: [C][O][C][=Branch1][C][=O][C][C@H1][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C21H16BrClFNO3/c1-28-18(27)7-12-6-17(26)19-15-8-14(24)9-16(22)21(15)25(20(12)19)10-11-2-4-13(23)5-3-11/h2-5,8-9,12H,6-7,10H2,1H3/t12-/m1/s1
SMILES: CC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Ring1][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring2][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][Ring1][#C][=O]
InChI: InChI=1S/C27H16O12/c1-8(28)10-3-12-23(33)11-4-14(30)15(31)5-17(11)39-26(12)19(9(2)29)20(10)13-7-38-18-6-16(32)25(35)22(27(36)37)21(18)24(13)34/h3-7,30-32,35H,1-2H3,(H,36,37)
SMILES: CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][=Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][Ring1][#C][=O]
InChI: InChI=1S/C28H16O14/c1-7(29)9-3-10-22(33)19-15(5-13(32)25(36)21(19)28(39)40)42-26(10)16(8(2)30)17(9)11-6-41-14-4-12(31)24(35)20(27(37)38)18(14)23(11)34/h3-6,31-32,35-36H,1-2H3,(H,37,38)(H,39,40)
SMILES: CC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][C][=Ring1][#C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][Ring1][#C][=O]
InChI: InChI=1S/C28H16O13/c1-8(29)11-5-13-23(33)20-12(27(36)37)3-10(31)4-17(20)41-26(13)18(9(2)30)19(11)14-7-40-16-6-15(32)25(35)22(28(38)39)21(16)24(14)34/h3-7,31-32,35H,1-2H3,(H,36,37)(H,38,39)
SMILES: COCc1c(-c2cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O
SELFIES: [C][O][C][C][=C][Branch2][Ring2][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][=Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][Ring2][Ring2][#Branch1][=O]
InChI: InChI=1S/C29H20O14/c1-8-10(26-12(7-41-3)23(34)19-15(42-26)5-13(31)25(36)21(19)29(39)40)4-11-22(33)18-16(43-27(11)17(8)9(2)30)6-14(32)24(35)20(18)28(37)38/h4-6,31-32,35-36H,7H2,1-3H3,(H,37,38)(H,39,40)
SMILES: CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)cc(C(=O)O)c2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][=Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C28H16O13/c1-8(29)11-5-13-23(33)21-17(6-15(32)25(35)22(21)28(38)39)41-26(13)18(9(2)30)19(11)14-7-40-16-4-10(31)3-12(27(36)37)20(16)24(14)34/h3-7,31-32,35H,1-2H3,(H,36,37)(H,38,39)
SMILES: CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)cc2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][=Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][N][=O]
InChI: InChI=1S/C27H16O12/c1-8(28)10-3-12-24(34)21-18(6-16(32)25(35)22(21)27(36)37)39-26(12)19(9(2)29)20(10)13-7-38-17-5-15(31)14(30)4-11(17)23(13)33/h3-7,30-32,35H,1-2H3,(H,36,37)
SMILES: CC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)cc2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][C][=Ring1][#C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][N][=O]
InChI: InChI=1S/C27H16O11/c1-9(28)12-5-15-25(34)23-14(27(35)36)3-11(30)4-20(23)38-26(15)21(10(2)29)22(12)16-8-37-19-7-18(32)17(31)6-13(19)24(16)33/h3-8,30-32H,1-2H3,(H,35,36)
SMILES: CC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)cc2c1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Ring1][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring2][C][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][N][=O]
InChI: InChI=1S/C26H16O10/c1-9(27)11-3-14-24(33)13-5-17(30)19(32)7-21(13)36-26(14)22(10(2)28)23(11)15-8-35-20-6-18(31)16(29)4-12(20)25(15)34/h3-8,29-32H,1-2H3
SMILES: CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Ring1][S][=C][Ring2][Ring1][#Branch1][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring2][Ring2][O][O]
InChI: InChI=1S/C33H22O14/c1-10(34)14-6-18-30(43)26-23(9-22(40)31(44)27(26)33(45)46)47-32(18)24(12(3)36)25(14)13-4-15(11(2)35)28(41)17(5-13)29(42)16-7-20(38)21(39)8-19(16)37/h4-9,37-41,44H,1-3H3,(H,45,46)
SMILES: CC(=O)c1c(C)c(-c2cc(=O)c3c(C(=O)O)cc(O)cc3o2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][Ring1][#C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Ring2][Ring2][Ring2][=Ring1][S]
InChI: InChI=1S/C27H16O12/c1-8-11(16-6-14(30)20-12(26(34)35)3-10(29)4-17(20)38-16)5-13-23(32)21-18(39-25(13)19(8)9(2)28)7-15(31)24(33)22(21)27(36)37/h3-7,29,31,33H,1-2H3,(H,34,35)(H,36,37)
SMILES: COCc1c(-c2cc3c(=O)c4cc(O)c(O)cc4oc3c(C(C)=O)c2C)oc2cc(O)c(O)c(C(=O)O)c2c1=O
SELFIES: [C][O][C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Ring1][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring2][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C28H20O12/c1-9-11(4-13-23(33)12-5-15(30)16(31)6-18(12)39-27(13)20(9)10(2)29)26-14(8-38-3)24(34)21-19(40-26)7-17(32)25(35)22(21)28(36)37/h4-7,30-32,35H,8H2,1-3H3,(H,36,37)
SMILES: CC(=O)c1c(C)c(C(=O)C2(O)COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][C][O][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][=N][=O][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Ring2][Ring2][Branch1][=Ring1][S]
InChI: InChI=1S/C27H18O13/c1-8-10(24(34)27(38)7-39-16-5-14(30)13(29)4-11(16)25(27)35)3-12-21(32)19-17(40-23(12)18(8)9(2)28)6-15(31)22(33)20(19)26(36)37/h3-6,29-31,33,38H,7H2,1-2H3,(H,36,37)
SMILES: COC(=O)c1cc(O)cc2oc(-c3cc4c(=O)c5c(C(=O)O)c(O)c(O)cc5oc4c(C(C)=O)c3C)cc(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][O][C][Branch2][Ring2][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][=Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][Ring2][Ring2][Ring2][=Ring2][Ring1][#C]
InChI: InChI=1S/C28H18O12/c1-9-12(17-7-15(31)21-13(28(37)38-3)4-11(30)5-18(21)39-17)6-14-24(33)22-19(40-26(14)20(9)10(2)29)8-16(32)25(34)23(22)27(35)36/h4-8,30,32,34H,1-3H3,(H,35,36)
SMILES: CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4cc(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C32H22O12/c1-11(33)15-6-20-31(43)18-8-23(38)25(40)10-26(18)44-32(20)27(13(3)35)28(15)14-4-16(12(2)34)29(41)19(5-14)30(42)17-7-22(37)24(39)9-21(17)36/h4-10,36-41H,1-3H3
SMILES: CC(=O)c1c(C)c(-c2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2Cc2c(C)oc3c(c2=O)COc2cc(O)c(O)cc2-3)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Branch1][S][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][C][C][=C][Branch1][C][C][O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][=C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Ring2][Branch1][Branch2][=Ring1][S]
InChI: InChI=1S/C41H26O18/c1-11-14(4-18-34(49)29-26(59-39(18)27(11)12(2)42)9-23(46)36(51)31(29)41(54)55)37-17(33(48)28-25(58-37)8-22(45)35(50)30(28)40(52)53)5-15-13(3)57-38-16-6-20(43)21(44)7-24(16)56-10-19(38)32(15)47/h4,6-9,43-46,50-51H,5,10H2,1-3H3,(H,52,53)(H,54,55)
SMILES: CC(=O)c1c(C)c(-c2cc(=O)c3c(C(=O)O)c(O)c(O)cc3o2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][Ring1][S][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Ring2][Ring2][Branch1][=Ring1][S]
InChI: InChI=1S/C27H16O13/c1-7-9(14-4-11(29)18-15(39-14)5-12(30)23(33)20(18)26(35)36)3-10-22(32)19-16(40-25(10)17(7)8(2)28)6-13(31)24(34)21(19)27(37)38/h3-6,30-31,33-34H,1-2H3,(H,35,36)(H,37,38)
SMILES: CC(C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
SELFIES: [C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3
SMILES: Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1Oc1ccccc1
SELFIES: [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H15NO3/c1-14-13-15(11-12-19(14)25-16-7-3-2-4-8-16)22-20(23)17-9-5-6-10-18(17)21(22)24/h2-13H,1H3
SMILES: CCCCCN(CCCCC)c1ccc(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C)(C)C2)cc1
SELFIES: [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][S][/C][=C][/C][=C][/C][=Branch2][Ring1][N][=C][/C][=C][/C][=C][Branch1][Ring1][C][#N][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][O][C][Ring1][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C39H48N4O/c1-7-9-11-22-43(23-12-10-8-2)34-20-18-30(19-21-34)16-17-32-24-31(25-38(3,4)26-32)14-13-15-36-35(29-42)37(33(27-40)28-41)44-39(36,5)6/h13-21,24H,7-12,22-23,25-26H2,1-6H3/b15-13+,17-16+,31-14-
SMILES: CC(C)N1CN(C(C)C)CC(CO)([N+](=O)[O-])C1
SELFIES: [C][C][Branch1][C][C][N][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=C]
InChI: InChI=1S/C11H23N3O3/c1-9(2)12-5-11(7-15,14(16)17)6-13(8-12)10(3)4/h9-10,15H,5-8H2,1-4H3
SMILES: COc1ccc(OOCc2ccc(C(C)=O)cc2)cc1C
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C]
InChI: InChI=1S/C17H18O4/c1-12-10-16(8-9-17(12)19-3)21-20-11-14-4-6-15(7-5-14)13(2)18/h4-10H,11H2,1-3H3
SMILES: Cc1ccc(-c2ccc3cc(C)ccc3c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring1][P]
InChI: InChI=1S/C18H16/c1-13-3-6-15(7-4-13)17-10-9-16-11-14(2)5-8-18(16)12-17/h3-12H,1-2H3
SMILES: COc1ccc2cc(C(=O)O)ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N]
InChI: InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)
SMILES: COc1ccc(-c2ccc(C(=O)O)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C]
InChI: InChI=1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
SMILES: CC(=O)Oc1ccc2cc(OC(C)=O)ccc2c1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C14H12O4/c1-9(15)17-13-5-3-12-8-14(18-10(2)16)6-4-11(12)7-13/h3-8H,1-2H3
SMILES: CC(=O)Oc1ccc(-c2ccc(OC(C)=O)cc2)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C16H14O4/c1-11(17)19-15-7-3-13(4-8-15)14-5-9-16(10-6-14)20-12(2)18/h3-10H,1-2H3
SMILES: CC(=O)Oc1ccc2cc(-c3ccc4cc(OC(C)=O)ccc4c3)ccc2c1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H18O4/c1-15(25)27-23-9-7-19-11-17(3-5-21(19)13-23)18-4-6-22-14-24(28-16(2)26)10-8-20(22)12-18/h3-14H,1-2H3
SMILES: COc1ccc(C2(c3ccc(OC(C)=O)c(C)c3)c3ccccc3-c3ccccc32)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C29H24O3/c1-19-18-22(14-17-28(19)32-20(2)30)29(21-12-15-23(31-3)16-13-21)26-10-6-4-8-24(26)25-9-5-7-11-27(25)29/h4-18H,1-3H3
SMILES: CCOC(=O)CCC1NC(=O)OC1=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C8H11NO5/c1-2-13-6(10)4-3-5-7(11)14-8(12)9-5/h5H,2-4H2,1H3,(H,9,12)
SMILES: CCOC(=O)CCC(NC)C(C)=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][N][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C9H17NO3/c1-4-13-9(12)6-5-8(10-3)7(2)11/h8,10H,4-6H2,1-3H3
SMILES: CC(=O)Cc1csc(N)n1
SELFIES: [C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
InChI: InChI=1S/C6H8N2OS/c1-4(9)2-5-3-10-6(7)8-5/h3H,2H2,1H3,(H2,7,8)
SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(C=O)CS[C@H]12
SELFIES: [N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][=O][C][S][C@H1][Ring1][=C][Ring1][O]
InChI: InChI=1S/C8H8N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h1,4,7H,2,9H2,(H,13,14)/t4-,7-/m1/s1
SMILES: CNC(=O)Nc1ccccc1
SELFIES: [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
SMILES: C/N=C(/NC)N1CCOCC1
SELFIES: [C][/N][=C][Branch1][Ring1][/N][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H15N3O/c1-8-7(9-2)10-3-5-11-6-4-10/h3-6H2,1-2H3,(H,8,9)
SMILES: C/N=C(/NC)N1CCNCC1
SELFIES: [C][/N][=C][Branch1][Ring1][/N][C][N][C][C][N][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H16N4/c1-8-7(9-2)11-5-3-10-4-6-11/h10H,3-6H2,1-2H3,(H,8,9)
SMILES: C/N=C(/NC)N1CCN(C=O)CC1
SELFIES: [C][/N][=C][Branch1][Ring1][/N][C][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2]
InChI: InChI=1S/C8H16N4O/c1-9-8(10-2)12-5-3-11(7-13)4-6-12/h7H,3-6H2,1-2H3,(H,9,10)
SMILES: CNC(=O)C[n+]1ccccc1
SELFIES: [C][N][C][=Branch1][C][=O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10N2O/c1-9-8(11)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3/p+1
SMILES: CNC(=O)c1nn(C)c(=S)[nH]1
SELFIES: [C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=S][NH1][Ring1][#Branch1]
InChI: InChI=1S/C5H8N4OS/c1-6-4(10)3-7-5(11)9(2)8-3/h1-2H3,(H,6,10)(H,7,8,11)