EdisonScientific/glyph-datasets huggingface dataset:
SMILES: O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
InChI: InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
SMILES: O=[N+]([O-])c1cc(Br)ccc1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
SMILES: Nc1ccc([N+](=O)[O-])cc1Br
SELFIES: [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Br]
InChI: InChI=1S/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
SMILES: N=C1NC2CSC(CCCCC(=O)Nc3ccc(N)cc3Br)C2N1
SELFIES: [N][=C][N][C][C][S][C][Branch2][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H22BrN5OS/c17-10-7-9(18)5-6-11(10)20-14(23)4-2-1-3-13-15-12(8-24-13)21-16(19)22-15/h5-7,12-13,15H,1-4,8,18H2,(H,20,23)(H3,19,21,22)
SMILES: Nc1c(Br)cc([N+](=O)[O-])cc1Br
SELFIES: [N][C][=C][Branch1][C][Br][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Br]
InChI: InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
SMILES: N=C1NC2CSC(CCCCC(=O)Nc3c(Br)cc(N)cc3Br)C2N1
SELFIES: [N][=C][N][C][C][S][C][Branch2][Ring1][=Branch2][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Br][C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H21Br2N5OS/c17-9-5-8(19)6-10(18)14(9)22-13(24)4-2-1-3-12-15-11(7-25-12)21-16(20)23-15/h5-6,11-12,15H,1-4,7,19H2,(H,22,24)(H3,20,21,23)
SMILES: Nc1c(I)cc([N+](=O)[O-])cc1I
SELFIES: [N][C][=C][Branch1][C][I][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][I]
InChI: InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
SMILES: CCCCCCC(N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
SMILES: NC(=O)CCC(N)C(=O)O
SELFIES: [N][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
SMILES: CC(C)(C)OC(=O)NOCCC(N)C(=O)N1CCOCC1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C13H25N3O5/c1-13(2,3)21-12(18)15-20-7-4-10(14)11(17)16-5-8-19-9-6-16/h10H,4-9,14H2,1-3H3,(H,15,18)
SMILES: CC(C)(C)OC(=O)N1CC(=O)OC(=O)C1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][Branch2]
InChI: InChI=1S/C9H13NO5/c1-9(2,3)15-8(13)10-4-6(11)14-7(12)5-10/h4-5H2,1-3H3
SMILES: CCC(=O)Cl.CSc1nc(-c2cccc(N)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1.II.[V].[V][I]
SELFIES: [C][C][C][=Branch1][C][=O][Cl].[C][S][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][C][Ring1][=N][=N][Ring2][Ring1][Branch2].[I][I].[V].[V][IH0]
InChI: InChI=1S/C18H21N5OS2.C3H5ClO.I2.HI.2V/c1-18(2,3)23-15(24)14-12(20)11-13(9-6-5-7-10(19)8-9)21-17(25-4)22-16(11)26-14;1-2-3(4)5;1-2;;;/h5-8H,19-20H2,1-4H3,(H,23,24);2H2,1H3;;1H;;/q;;;;;+1/p-1
SMILES: CCOC(=O)c1sc2nc(SC)nc(-c3cccc([N+](=O)[O-])c3)c2c1N
SELFIES: [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring1][P][C][=Ring2][Ring1][Ring2][N]
InChI: InChI=1S/C16H14N4O4S2/c1-3-24-15(21)13-11(17)10-12(18-16(25-2)19-14(10)26-13)8-5-4-6-9(7-8)20(22)23/h4-7H,3,17H2,1-2H3
SMILES: CCOC(=O)CSc1nc(SC)nc(-c2cccc([N+](=O)[O-])c2)c1C#N
SELFIES: [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring1][P][C][#N]
InChI: InChI=1S/C16H14N4O4S2/c1-3-24-13(21)9-26-15-12(8-17)14(18-16(19-15)25-2)10-5-4-6-11(7-10)20(22)23/h4-7H,3,9H2,1-2H3
SMILES: C.CCOC(=O)CS.CSc1nc(Cl)c(C#N)c(-c2cccc([N+](=O)[O-])c2)n1
SELFIES: [C].[C][C][O][C][=Branch1][C][=O][C][S].[C][S][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][C]
InChI: InChI=1S/C12H7ClN4O2S.C4H8O2S.CH4/c1-20-12-15-10(9(6-14)11(13)16-12)7-3-2-4-8(5-7)17(18)19;1-2-6-4(5)3-7;/h2-5H,1H3;7H,2-3H2,1H3;1H4
SMILES: CSc1nc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1
SELFIES: [C][S][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C12H8N4O3S/c1-20-12-14-10(9(6-13)11(17)15-12)7-3-2-4-8(5-7)16(18)19/h2-5H,1H3,(H,14,15,17)
SMILES: CSC(=N)N.O=Cc1cccc([N+](=O)[O-])c1.[C-]#[N+]CC(=O)OCC
SELFIES: [C][S][C][=Branch1][C][=N][N].[O][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2].[C-1][#N+1][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C7H5NO3.C5H7NO2.C2H6N2S/c9-5-6-2-1-3-7(4-6)8(10)11;1-3-8-5(7)4-6-2;1-5-2(3)4/h1-5H;3-4H2,1H3;1H3,(H3,3,4)
SMILES: CC(C)(C)OC(=O)NC(=N)N
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C6H13N3O2/c1-6(2,3)11-5(10)9-4(7)8/h1-3H3,(H4,7,8,9,10)
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)([O-])O)CC2(C)C)C(C)(C)CC(OP(=O)([O-])O)C1
SELFIES: [C][C][=C][Branch2][Branch1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Ring1][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Ring2][Ring2][P]
InChI: InChI=1S/C40H58O8P2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(27-39(37,7)8)47-49(41,42)43)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)48-50(44,45)46/h11-24,35-36H,25-28H2,1-10H3,(H2,41,42,43)(H2,44,45,46)/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)([O-])O)CC2(C)C)C(C)(C)CC(OP(=O)([O-])O)C1=O
SELFIES: [C][C][=C][Branch2][Branch1][N][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Ring1][=N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][Ring2][Branch1][C][=O]
InChI: InChI=1S/C40H54O10P2/c1-27(17-13-19-29(3)21-23-33-31(5)37(41)35(25-39(33,7)8)49-51(43,44)45)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(42)36(26-40(34,9)10)50-52(46,47)48/h11-24,35-36H,25-26H2,1-10H3,(H2,43,44,45)(H2,46,47,48)/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
SMILES: C=C1OC(C(O)COC2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)C(=O)C(OCC(O)C4OC(=O)C(O)=C4O)CC3(C)C)=C(C)C2=O)C(O)=C1O
SELFIES: [C][=C][O][C][Branch2][Branch2][Branch1][C][Branch1][C][O][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Branch1][Branch1][=O][C][Branch1][C][O][=C][Ring2][Branch1][S][O]
InChI: InChI=1S/C53H66O13/c1-30(18-14-20-32(3)22-24-37-34(5)43(56)41(26-52(37,8)9)63-28-39(54)49-46(59)45(58)36(7)65-49)16-12-13-17-31(2)19-15-21-33(4)23-25-38-35(6)44(57)42(27-53(38,10)11)64-29-40(55)50-47(60)48(61)51(62)66-50/h12-25,39-42,49-50,54-55,58-61H,7,26-29H2,1-6,8-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)C1=O
SELFIES: [C][C][=C][Branch2][=Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring2][=Branch1][Branch2][=O]
InChI: InChI=1S/C52H66O20P2/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)39(25-51(35,7)8)71-73(63,64)67-27-37(53)47-43(57)45(59)49(61)69-47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)40(26-52(36,9)10)72-74(65,66)68-28-38(54)48-44(58)46(60)50(62)70-48/h11-24,37-40,47-48,53-54,57-60H,25-28H2,1-10H3,(H,63,64)(H,65,66)/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39?,40?,47+,48+/m0/s1
SMILES: CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C
SELFIES: [C][C][=C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C]
InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1
SELFIES: [C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCN/C(=N/C#N)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][Ring1][C][NH1][C][S][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C][C][N][/C][=Branch1][Ring2][=N][/C][#N][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C38H45N7OS/c1-24-17-25(2)19-29(18-24)34-31(11-15-41-37(42-23-39)44-16-12-28(22-44)27-9-13-40-14-10-27)32-20-33(47-35(32)43-34)38(3,4)36(46)45-21-26-5-7-30(45)8-6-26/h9-10,13-14,17-20,26,28,30,43H,5-8,11-12,15-16,21-22H2,1-4H3,(H,41,42)
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2CCNC(=N)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][P][C][NH1][C][S][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C][C][N][C][=Branch1][C][=N][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][N]
InChI: InChI=1S/C37H46N6OS/c1-23-17-24(2)19-28(18-23)33-30(11-15-40-36(38)42-16-12-27(22-42)26-9-13-39-14-10-26)31-20-32(45-34(31)41-33)37(3,4)35(44)43-21-25-5-7-29(43)8-6-25/h9-10,13-14,17-20,25,27,29,41H,5-8,11-12,15-16,21-22H2,1-4H3,(H2,38,40)
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@@H](C)CN/C(=N/C#N)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][Ring2][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C][N][/C][=Branch1][Ring2][=N][/C][#N][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C38H45N7OS/c1-23-16-24(2)18-28(17-23)34-33(25(3)20-41-37(42-22-39)44-15-12-27(21-44)26-10-13-40-14-11-26)31-19-32(47-35(31)43-34)38(4,5)36(46)45-29-6-7-30(45)9-8-29/h10-11,13-14,16-19,25,27,29-30,43H,6-9,12,15,20-21H2,1-5H3,(H,41,42)/t25-,27?,29?,30?/m0/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN/C(=N/C#N)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][P][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C][C][N][/C][=Branch1][Ring2][=N][/C][#N][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][=N]
InChI: InChI=1S/C37H43N7OS/c1-23-17-24(2)19-27(18-23)33-30(11-15-40-36(41-22-38)43-16-12-26(21-43)25-9-13-39-14-10-25)31-20-32(46-34(31)42-33)37(3,4)35(45)44-28-5-6-29(44)8-7-28/h9-10,13-14,17-20,26,28-29,42H,5-8,11-12,15-16,21H2,1-4H3,(H,40,41)
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNC(=N)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][#C][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C][C][N][C][=Branch1][C][=N][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][O]
InChI: InChI=1S/C36H44N6OS/c1-22-17-23(2)19-26(18-22)32-29(11-15-39-35(37)41-16-12-25(21-41)24-9-13-38-14-10-24)30-20-31(44-33(30)40-32)36(3,4)34(43)42-27-5-6-28(42)8-7-27/h9-10,13-14,17-20,25,27-28,40H,5-8,11-12,15-16,21H2,1-4H3,(H2,37,39)
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][=Branch2][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][P]
InChI: InChI=1S/C40H50N6O3S/c1-24(2)49-39(48)44-38(45-18-14-28(23-45)27-11-15-41-16-12-27)42-17-13-32-33-22-34(40(5,6)37(47)46-30-7-8-31(46)10-9-30)50-36(33)43-35(32)29-20-25(3)19-26(4)21-29/h11-12,15-16,19-22,24,28,30-31,43H,7-10,13-14,17-18,23H2,1-6H3,(H,42,44,48)
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][Branch2][C][NH1][C][S][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=Ring1][#C][C][=Ring2][Ring1][C][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][S]
InChI: InChI=1S/C39H50N6O3S/c1-24(2)48-38(47)43-37(45-17-12-29(23-45)28-10-13-40-14-11-28)41-22-27(5)33-31-21-32(39(6,7)36(46)44-15-8-9-16-44)49-35(31)42-34(33)30-19-25(3)18-26(4)20-30/h10-11,13-14,18-21,24,27,29,42H,8-9,12,15-17,22-23H2,1-7H3,(H,41,43,47)/t27-,29?/m1/s1
SMILES: COC(=O)/N=C(/NC[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3CCCC3)cc12)N1CCC(c2ccncc2)C1
SELFIES: [C][O][C][=Branch1][C][=O][/N][=C][Branch2][Branch1][=Branch2][/N][C][C@@H1][Branch1][C][C][C][=C][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][C][S][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Ring2][Ring1][#Branch2][=Ring1][#C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O]
InChI: InChI=1S/C37H46N6O3S/c1-23-17-24(2)19-28(18-23)32-31(29-20-30(47-33(29)40-32)37(4,5)34(44)42-14-7-8-15-42)25(3)21-39-35(41-36(45)46-6)43-16-11-27(22-43)26-9-12-38-13-10-26/h9-10,12-13,17-20,25,27,40H,7-8,11,14-16,21-22H2,1-6H3,(H,39,41,45)/t25-,27?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N(C)C)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][Ring2][C][NH1][C][S][C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][=N][C][=Ring1][S][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C37H48N6O3S/c1-22(2)46-36(45)41-35(43-15-12-27(21-43)26-10-13-38-14-11-26)39-20-25(5)31-29-19-30(37(6,7)34(44)42(8)9)47-33(29)40-32(31)28-17-23(3)16-24(4)18-28/h10-11,13-14,16-19,22,25,27,40H,12,15,20-21H2,1-9H3,(H,39,41,45)/t25-,27?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C#N)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=N][C][NH1][C][S][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][C][=Ring1][#Branch2][C][=Ring1][=N][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][O]
InChI: InChI=1S/C35H42N6O2S/c1-21(2)43-34(42)40-33(41-13-10-26(19-41)25-8-11-37-12-9-25)38-18-24(5)30-28-17-29(35(6,7)20-36)44-32(28)39-31(30)27-15-22(3)14-23(4)16-27/h8-9,11-12,14-17,21,24,26,39H,10,13,18-19H2,1-7H3,(H,38,40,42)/t24-,26?/m1/s1
SMILES: CCOC(=O)C(C)(C)c1cc2c([C@H](C)CN/C(=N/C(=O)OC(C)C)N3CCC(c4ccncc4)C3)c(-c3cc(C)cc(C)c3)[nH]c2s1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][C][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][C][=Ring2][Ring2][Ring2][S][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C37H47N5O4S/c1-9-45-34(43)37(7,8)30-19-29-31(32(40-33(29)47-30)28-17-23(4)16-24(5)18-28)25(6)20-39-35(41-36(44)46-22(2)3)42-15-12-27(21-42)26-10-13-38-14-11-26/h10-11,13-14,16-19,22,25,27,40H,9,12,15,20-21H2,1-8H3,(H,39,41,44)/t25-,27?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(N)=O)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][S][C][NH1][C][S][C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=Ring1][O][C][=Ring1][=C][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring2][N]
InChI: InChI=1S/C35H44N6O3S/c1-20(2)44-34(43)40-33(41-13-10-25(19-41)24-8-11-37-12-9-24)38-18-23(5)29-27-17-28(35(6,7)32(36)42)45-31(27)39-30(29)26-15-21(3)14-22(4)16-26/h8-9,11-12,14-17,20,23,25,39H,10,13,18-19H2,1-7H3,(H2,36,42)(H,38,40,43)/t23-,25?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)CC2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][=N][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C42H54N6O3S/c1-25(2)51-41(50)46-40(47-18-14-30(15-19-47)29-12-16-43-17-13-29)44-24-28(5)36-34-23-35(42(6,7)39(49)48-32-8-9-33(48)11-10-32)52-38(34)45-37(36)31-21-26(3)20-27(4)22-31/h12-13,16-17,20-23,25,28,30,32-33,45H,8-11,14-15,18-19,24H2,1-7H3,(H,44,46,50)/t28-,32?,33?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccccn3)C2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][N][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Branch1][C]
InChI: InChI=1S/C41H52N6O3S/c1-24(2)50-40(49)45-39(46-17-15-28(23-46)33-10-8-9-16-42-33)43-22-27(5)35-32-21-34(41(6,7)38(48)47-30-11-12-31(47)14-13-30)51-37(32)44-36(35)29-19-25(3)18-26(4)20-29/h8-10,16,18-21,24,27-28,30-31,44H,11-15,17,22-23H2,1-7H3,(H,43,45,49)/t27-,28?,30?,31?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCN(c3ccccn3)CC2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][=N][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C41H53N7O3S/c1-25(2)51-40(50)45-39(47-18-16-46(17-19-47)34-10-8-9-15-42-34)43-24-28(5)35-32-23-33(41(6,7)38(49)48-30-11-12-31(48)14-13-30)52-37(32)44-36(35)29-21-26(3)20-27(4)22-29/h8-10,15,20-23,25,28,30-31,44H,11-14,16-19,24H2,1-7H3,(H,43,45,50)/t28-,30?,31?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCN(c3ccncc3)CC2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][=N][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C41H53N7O3S/c1-25(2)51-40(50)45-39(47-18-16-46(17-19-47)30-12-14-42-15-13-30)43-24-28(5)35-33-23-34(41(6,7)38(49)48-31-8-9-32(48)11-10-31)52-37(33)44-36(35)29-21-26(3)20-27(4)22-29/h12-15,20-23,25,28,31-32,44H,8-11,16-19,24H2,1-7H3,(H,43,45,50)/t28-,31?,32?/m1/s1
SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(C3CCOCC3)CC2)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch2][=Branch1][=N][C][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C@H1][Branch1][C][C][C][N][/C][=Branch1][N][=N][/C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Branch1][Ring1]
InChI: InChI=1S/C42H59N5O4S/c1-25(2)51-41(49)45-40(46-16-12-29(13-17-46)30-14-18-50-19-15-30)43-24-28(5)36-34-23-35(42(6,7)39(48)47-32-8-9-33(47)11-10-32)52-38(34)44-37(36)31-21-26(3)20-27(4)22-31/h20-23,25,28-30,32-33,44H,8-19,24H2,1-7H3,(H,43,45,49)/t28-,32?,33?/m1/s1