EdisonScientific/glyph-datasets huggingface dataset:
SMILES: O=C(NC1CCCCC1)NS(=O)(=O)c1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1
SELFIES: [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][Cl][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C28H30ClFN2O6S/c29-26-19-24(38-22-12-10-20(30)11-13-22)14-15-27(26)37-17-5-16-36-23-8-4-9-25(18-23)39(34,35)32-28(33)31-21-6-2-1-3-7-21/h4,8-15,18-19,21H,1-3,5-7,16-17H2,(H2,31,32,33)
SMILES: CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(S(=O)(=O)NC(=O)NC2CCCCC2)c1
SELFIES: [C][C][C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C31H37FN2O6S/c1-2-8-23-21-28(40-26-15-13-24(32)14-16-26)17-18-30(23)39-20-7-19-38-27-11-6-12-29(22-27)41(36,37)34-31(35)33-25-9-4-3-5-10-25/h6,11-18,21-22,25H,2-5,7-10,19-20H2,1H3,(H2,33,34,35)
SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
SELFIES: [C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C].[Cl]
InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
SMILES: COCCCSCCC(N)C(=O)NCc1ccccc1
SELFIES: [C][O][C][C][C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H24N2O2S/c1-19-9-5-10-20-11-8-14(16)15(18)17-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,16H2,1H3,(H,17,18)
SMILES: CCCCNC(=O)C(N)CCSCC(O)COC
SELFIES: [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][S][C][C][Branch1][C][O][C][O][C]
InChI: InChI=1S/C12H26N2O3S/c1-3-4-6-14-12(16)11(13)5-7-18-9-10(15)8-17-2/h10-11,15H,3-9,13H2,1-2H3,(H,14,16)
SMILES: COCCCSCCC(N)C(=O)NCc1ccccc1C(F)(F)F
SELFIES: [C][O][C][C][C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H23F3N2O2S/c1-23-8-4-9-24-10-7-14(20)15(22)21-11-12-5-2-3-6-13(12)16(17,18)19/h2-3,5-6,14H,4,7-11,20H2,1H3,(H,21,22)
SMILES: COCCCSCCC(N)C(=O)NCc1cccs1
SELFIES: [C][O][C][C][C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C13H22N2O2S2/c1-17-6-3-7-18-9-5-12(14)13(16)15-10-11-4-2-8-19-11/h2,4,8,12H,3,5-7,9-10,14H2,1H3,(H,15,16)
SMILES: COCC(O)CSCCC(N)C(=O)NCCN(C)C
SELFIES: [C][O][C][C][Branch1][C][O][C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C12H27N3O3S/c1-15(2)6-5-14-12(17)11(13)4-7-19-9-10(16)8-18-3/h10-11,16H,4-9,13H2,1-3H3,(H,14,17)
SMILES: O=C(NC(CCS)C(=O)NCc1ccccc1)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H20N2O2S/c21-17(15-9-5-2-6-10-15)20-16(11-12-23)18(22)19-13-14-7-3-1-4-8-14/h1-10,16,23H,11-13H2,(H,19,22)(H,20,21)
SMILES: CCCCCCNC(=O)C(CCS)NC(=O)c1ccccc1
SELFIES: [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H26N2O2S/c1-2-3-4-8-12-18-17(21)15(11-13-22)19-16(20)14-9-6-5-7-10-14/h5-7,9-10,15,22H,2-4,8,11-13H2,1H3,(H,18,21)(H,19,20)
SMILES: O=C(NC(CCS)C(=O)NCc1cccnc1)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H19N3O2S/c21-16(14-6-2-1-3-7-14)20-15(8-10-23)17(22)19-12-13-5-4-9-18-11-13/h1-7,9,11,15,23H,8,10,12H2,(H,19,22)(H,20,21)
SMILES: CN1CCN(C(=O)C(CCS)NC(=O)c2ccccc2)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H23N3O2S/c1-18-8-10-19(11-9-18)16(21)14(7-12-22)17-15(20)13-5-3-2-4-6-13/h2-6,14,22H,7-12H2,1H3,(H,17,20)
SMILES: O=C(NC(CCS)C(=O)NC(CO)(CO)CO)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H22N2O5S/c18-8-15(9-19,10-20)17-14(22)12(6-7-23)16-13(21)11-4-2-1-3-5-11/h1-5,12,18-20,23H,6-10H2,(H,16,21)(H,17,22)
SMILES: O=C(NC(CCS)C(=O)NCc1ccco1)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H18N2O3S/c19-15(12-5-2-1-3-6-12)18-14(8-10-22)16(20)17-11-13-7-4-9-21-13/h1-7,9,14,22H,8,10-11H2,(H,17,20)(H,18,19)
SMILES: NC(=O)CNC(=O)CNC(=O)C(CCS)NC(=O)c1ccccc1
SELFIES: [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H20N4O4S/c16-12(20)8-17-13(21)9-18-15(23)11(6-7-24)19-14(22)10-4-2-1-3-5-10/h1-5,11,24H,6-9H2,(H2,16,20)(H,17,21)(H,18,23)(H,19,22)
SMILES: O=C(NC(CCS)C(=O)NCCOCCO)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H22N2O4S/c18-8-10-21-9-7-16-15(20)13(6-11-22)17-14(19)12-4-2-1-3-5-12/h1-5,13,18,22H,6-11H2,(H,16,20)(H,17,19)
SMILES: CCCCC(=O)NC(CCS)C(=O)NC(CO)(CO)CO
SELFIES: [C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C13H26N2O5S/c1-2-3-4-11(19)14-10(5-6-21)12(20)15-13(7-16,8-17)9-18/h10,16-18,21H,2-9H2,1H3,(H,14,19)(H,15,20)
SMILES: CCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCC)OC2
SELFIES: [C][C][C][C][C][C][C][C][C][C][O][P][O][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][O][P][Branch1][N][O][C][C][C][C][C][C][C][C][C][C][O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H50O6P2/c1-3-5-7-9-11-13-15-17-19-26-32-28-21-25(22-29-32)23-30-33(31-24-25)27-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
SMILES: CCCCCCCCCCCCCCCC(=O)NCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O]
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
SMILES: CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][C@@H1][Ring1][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C@@H1][C][C@H1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C][C][C][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][=C][Branch1][Ring1][C][O][C][C@@H1][Ring1][#C][Ring1][Branch2]
InChI: InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][N][C][C][O]
InChI: InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
SELFIES: [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
SELFIES: [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
SMILES: Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
SELFIES: [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)
SMILES: CC(C)(C)CC(C)(C)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18O2/c1-8(2,3)6-9(4,5)7(10)11/h6H2,1-5H3,(H,10,11)
SMILES: CC(C)C(C)(C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C9H18O2/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3,(H,10,11)
SMILES: [O-]C(CP(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F
SELFIES: [O-1][C][Branch2][Ring1][Branch1][C][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H12F6OP/c17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2/q-1
SMILES: Fc1ccc(-c2ccccn2)c(F)c1C(F)(F)F
SELFIES: [F][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C12H6F5N/c13-8-5-4-7(9-3-1-2-6-18-9)11(14)10(8)12(15,16)17/h1-6H
SMILES: Fc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(F)c1
SELFIES: [F][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=N][Ring2][Ring1][Ring1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C23H14F2N2/c24-15-9-10-19(20(25)13-15)21-14-16(11-12-26-21)27-22-7-3-1-5-17(22)18-6-2-4-8-23(18)27/h1-14H
SMILES: Fc1ccc(-c2cc(-n3cccc3)ccn2)c(F)c1
SELFIES: [F][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=N][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H10F2N2/c16-11-3-4-13(14(17)9-11)15-10-12(5-6-18-15)19-7-1-2-8-19/h1-10H
SMILES: COc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4ccc(F)cc4F)c3)c2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C25H18F2N2O2/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27/h3-14H,1-2H3
SMILES: CC.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@H]2C(C(=O)[O-])OCC(OS(=O)(=O)[O-])[C@@H]2O)C(NS(=O)(=O)[O-])[C@@H]1O
SELFIES: [C][C].[C][O][C@@H1][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring1][=C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C13H23NO19S3.C2H6/c1-28-9-5(3-30-35(22,23)24)31-13(6(8(9)16)14-34(19,20)21)32-10-7(15)4(33-36(25,26)27)2-29-11(10)12(17)18;1-2/h4-11,13-16H,2-3H2,1H3,(H,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27);1-2H3/p-4/t4?,5?,6?,7-,8-,9+,10+,11?,13-;/m0./s1
SMILES: O=C(O)CCCOC(=O)OOC(=O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][O][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H12O7/c13-10(14)7-4-8-17-12(16)19-18-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
SMILES: CCCCCCCC[N+](C)(C)CCCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C20H33NO5S/c1-4-5-6-7-8-9-16-21(2,3)17-10-11-20(22)26-18-12-14-19(15-13-18)27(23,24)25/h12-15H,4-11,16-17H2,1-3H3
SMILES: O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3SOOO)cc2)cc1.[NaH].[NaH]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][O][O][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2].[NaH1].[NaH1]
InChI: InChI=1S/C28H22O6S2.2Na.2H/c29-33-34-35-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(30,31)32;;;;/h1-20,29H,(H,30,31,32);;;;
SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@](C)(Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
SELFIES: [C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][S]
InChI: InChI=1S/C38H50N6O5S2/c1-25(2)33(42-36(47)44(6)21-29-23-50-35(40-29)26(3)4)34(46)43-38(5,18-28-15-11-8-12-16-28)19-32(45)31(17-27-13-9-7-10-14-27)41-37(48)49-22-30-20-39-24-51-30/h7-16,20,23-26,31-33,45H,17-19,21-22H2,1-6H3,(H,41,48)(H,42,47)(H,43,46)/t31-,32-,33-,38-/m0/s1
SMILES: CCOC(=O)CCNCC(=O)OCC
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C9H17NO4/c1-3-13-8(11)5-6-10-7-9(12)14-4-2/h10H,3-7H2,1-2H3
SMILES: CCOC(=O)CCN(CC(=O)OCC)C(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
InChI: InChI=1S/C30H38N2O7/c1-3-37-28(34)17-19-32(20-29(35)38-4-2)27(33)16-6-5-11-18-31-30(36)39-21-26-24-14-9-7-12-22(24)23-13-8-10-15-25(23)26/h7-10,12-15,26H,3-6,11,16-21H2,1-2H3,(H,31,36)
SMILES: CCOC(=O)CCN(CC(=O)OCC)C(=O)CCCCCN
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][N]
InChI: InChI=1S/C15H28N2O5/c1-3-21-14(19)9-11-17(12-15(20)22-4-2)13(18)8-6-5-7-10-16/h3-12,16H2,1-2H3
SMILES: CCOC(=O)CCN(CC(=O)OCC)C(=O)CCCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C][C][Ring1][#Branch1][C][C][C@@][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C43H72N2O7/c1-8-50-39(47)23-27-45(29-40(48)51-9-2)38(46)16-11-10-12-26-44-41(49)52-33-21-24-42(6)32(28-33)17-18-34-36-20-19-35(31(5)15-13-14-30(3)4)43(36,7)25-22-37(34)42/h17,30-31,33-37H,8-16,18-29H2,1-7H3,(H,44,49)/t31?,33-,34?,35+,36?,37?,42-,43+/m0/s1
SMILES: CCOC(=O)C1CN(C(=O)CCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C][C][Ring1][#Branch1][C][C][C@@][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][O][C][C][Ring2][Ring2][O][=O]
InChI: InChI=1S/C41H66N2O6/c1-7-48-38(46)32-25-43(26-36(32)44)37(45)14-9-8-10-23-42-39(47)49-30-19-21-40(5)29(24-30)15-16-31-34-18-17-33(28(4)13-11-12-27(2)3)41(34,6)22-20-35(31)40/h15,27-28,30-35H,7-14,16-26H2,1-6H3,(H,42,47)/t28?,30-,31?,32?,33+,34?,35?,40-,41+/m0/s1
SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)N5CC(O)C(CO)C5)CC[C@]4(C)C3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C@H1][C][C][C][C][C][C][=C][C][C@@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2][C][C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C][Ring2][Ring1][=C][C][C][C@@][Ring2][Ring2][C][Ring2][Ring2][Branch1][C]
InChI: InChI=1S/C39H66N2O5/c1-26(2)10-9-11-27(3)32-15-16-33-31-14-13-29-22-30(17-19-38(29,4)34(31)18-20-39(32,33)5)46-37(45)40-21-8-6-7-12-36(44)41-23-28(25-42)35(43)24-41/h13,26-28,30-35,42-43H,6-12,14-25H2,1-5H3,(H,40,45)/t27?,28?,30-,31?,32+,33?,34?,35?,38-,39+/m0/s1
SMILES: COc1ccc(C(CCC2CN(C(=O)CCCCCNC(=O)O[C@H]3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Branch2][#Branch1][C][Branch2][=Branch1][=N][C][C][C][C][N][Branch2][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C][C][Ring1][#Branch1][C][C][C@@][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][O][C][C][Ring2][Ring2][O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][=Branch1][Ring1]
InChI: InChI=1S/C61H86N2O6/c1-42(2)15-14-16-43(3)53-30-31-54-52-29-24-48-39-51(33-35-59(48,4)55(52)34-36-60(53,54)5)69-58(66)62-38-13-9-12-19-57(65)63-40-44(56(64)41-63)32-37-61(45-17-10-8-11-18-45,46-20-25-49(67-6)26-21-46)47-22-27-50(68-7)28-23-47/h8,10-11,17-18,20-28,42-44,51-56,64H,9,12-16,19,29-41H2,1-7H3,(H,62,66)/t43?,44?,51-,52?,53+,54?,55?,56?,59-,60+/m0/s1
SMILES: COc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch2][C][C][Branch2][#Branch1][Branch2][O][C][C][C][N][Branch2][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C][C][Ring1][#Branch1][C][C][C@@][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][O][C][C][Ring2][Ring2][O][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][=Branch1][#Branch2]
InChI: InChI=1S/C64H88N2O10/c1-43(2)15-14-16-44(3)54-30-31-55-53-29-24-49-39-52(34-36-62(49,4)56(53)35-37-63(54,55)5)75-61(71)65-38-13-9-12-19-58(67)66-40-45(57(41-66)76-60(70)33-32-59(68)69)42-74-64(46-17-10-8-11-18-46,47-20-25-50(72-6)26-21-47)48-22-27-51(73-7)28-23-48/h8,10-11,17-18,20-28,43-45,52-57H,9,12-16,19,29-42H2,1-7H3,(H,65,71)(H,68,69)/t44?,45?,52?,53?,54-,55?,56?,57?,62+,63-/m1/s1
SMILES: Nc1c(Cl)nc(-c2ccccc2)nc1Cl
SELFIES: [N][C][=C][Branch1][C][Cl][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Cl]
InChI: InChI=1S/C10H7Cl2N3/c11-8-7(13)9(12)15-10(14-8)6-4-2-1-3-5-6/h1-5H,13H2
SMILES: O=C(Nc1ncc2c(n1)CC(c1ccccc1Cl)CC2=O)c1ccccc1
SELFIES: [O][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H16ClN3O2/c22-17-9-5-4-8-15(17)14-10-18-16(19(26)11-14)12-23-21(24-18)25-20(27)13-6-2-1-3-7-13/h1-9,12,14H,10-11H2,(H,23,24,25,27)
SMILES: CCOC(=O)Cc1nnn(-c2ccccc2)n1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O]
InChI: InChI=1S/C11H12N4O2/c1-2-17-11(16)8-10-12-14-15(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
SMILES: O=C(O)Cc1nnn(-c2ccccc2)n1
SELFIES: [O][=C][Branch1][C][O][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O]
InChI: InChI=1S/C9H8N4O2/c14-9(15)6-8-10-12-13(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
SMILES: COc1cc(C(=O)Cc2nnn(-c3ccccc3)n2)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C18H18N4O4/c1-24-15-9-12(10-16(25-2)18(15)26-3)14(23)11-17-19-21-22(20-17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
SMILES: O=C(O)c1ccc(C(=O)Cc2nnn(-c3ccccc3)n2)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12N4O3/c21-14(11-6-8-12(9-7-11)16(22)23)10-15-17-19-20(18-15)13-4-2-1-3-5-13/h1-9H,10H2,(H,22,23)
SMILES: O=C(Cc1nnn(-c2ccccc2)n1)c1ccc(OCc2ccccc2)cc1
SELFIES: [O][=C][Branch2][Ring1][Ring1][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C22H18N4O2/c27-21(15-22-23-25-26(24-22)19-9-5-2-6-10-19)18-11-13-20(14-12-18)28-16-17-7-3-1-4-8-17/h1-14H,15-16H2
SMILES: COCC(C(=O)c1ccccc1)c1nnn(-c2ccccc2)n1
SELFIES: [C][O][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O]
InChI: InChI=1S/C17H16N4O2/c1-23-12-15(16(22)13-8-4-2-5-9-13)17-18-20-21(19-17)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
SMILES: NC(=O)Cn1nnc(-c2ccccc2)n1
SELFIES: [N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O]
InChI: InChI=1S/C9H9N5O/c10-8(15)6-14-12-9(11-13-14)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,15)
SMILES: COc1ccccc1NC(=O)Cn1nnc(-c2ccc3ccccc3c2)n1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][#C]
InChI: InChI=1S/C20H17N5O2/c1-27-18-9-5-4-8-17(18)21-19(26)13-25-23-20(22-24-25)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,13H2,1H3,(H,21,26)
SMILES: COc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C17H17N5O3/c1-24-13-9-7-12(8-10-13)17-19-21-22(20-17)11-16(23)18-14-5-3-4-6-15(14)25-2/h3-10H,11H2,1-2H3,(H,18,23)
SMILES: O=C(Cn1nnc(-c2ccccc2)n1)NCCCO
SELFIES: [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][O]
InChI: InChI=1S/C12H15N5O2/c18-8-4-7-13-11(19)9-17-15-12(14-16-17)10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2,(H,13,19)