EdisonScientific/glyph-datasets huggingface dataset:
SMILES: N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H35N7O3/c37-31(34(45)46)25-40-33(44)26-17-18-32-27(23-26)24-41-43(32)21-10-19-38-35-39-20-22-42(35)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-9,11-18,20,22-24,31H,10,19,21,25,37H2,(H,38,39)(H,40,44)(H,45,46)/t31-/m0/s1
SMILES: O=C(NC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
SELFIES: [O][=C][Branch2][Ring1][Branch2][N][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H20F3N7O4/c20-19(21,22)17(33)28-13(16(31)32)10-26-15(30)11-2-3-14-12(8-11)9-27-29(14)7-1-4-23-18-24-5-6-25-18/h2-3,5-6,8-9,13H,1,4,7,10H2,(H,26,30)(H,28,33)(H,31,32)(H2,23,24,25)/t13-/m0/s1
SMILES: CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H40N8O6/c1-28(2,3)42-27(41)32-11-6-4-5-8-23(37)35-21(25(39)40)18-33-24(38)19-9-10-22-20(16-19)17-34-36(22)15-7-12-29-26-30-13-14-31-26/h9-10,13-14,16-17,21H,4-8,11-12,15,18H2,1-3H3,(H,32,41)(H,33,38)(H,35,37)(H,39,40)(H2,29,30,31)/t21-/m0/s1
SMILES: O=C(CCCCCNC(=O)C(F)(F)F)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H31F3N8O5/c26-25(27,28)23(41)29-8-3-1-2-5-20(37)35-18(22(39)40)15-33-21(38)16-6-7-19-17(13-16)14-34-36(19)12-4-9-30-24-31-10-11-32-24/h6-7,10-11,13-14,18H,1-5,8-9,12,15H2,(H,29,41)(H,33,38)(H,35,37)(H,39,40)(H2,30,31,32)/t18-/m0/s1
SMILES: O=C(NC[C@H](NC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
SELFIES: [O][=C][Branch2][Ring2][S][N][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C]
InChI: InChI=1S/C30H30N10O7S/c41-27(19-6-8-24-22(14-19)17-37-40(24)13-3-10-31-30-32-11-12-33-30)35-18-23(29(43)44)38-28(42)21-7-9-26(34-15-21)39-36-16-20-4-1-2-5-25(20)48(45,46)47/h1-2,4-9,11-12,14-17,23H,3,10,13,18H2,(H,34,39)(H,35,41)(H,38,42)(H,43,44)(H2,31,32,33)(H,45,46,47)/b36-16+/t23-/m0/s1
SMILES: O=C(CCC(NC(=O)C1=CC=C(N/N=C/C2=CC=CC=C2S(=O)(=O)O)N=C1)C(=O)NCCCCCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O)NCCCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O
SMILES: NC(CCC(=O)NCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [N][C][Branch2][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C49H65N17O10/c50-35(11-14-40(67)51-16-4-8-42(69)64-37(47(75)76)30-60-44(71)32-10-13-39-34(26-32)28-62-66(39)24-6-18-54-49-57-21-22-58-49)45(72)52-15-3-1-2-7-41(68)63-36(46(73)74)29-59-43(70)31-9-12-38-33(25-31)27-61-65(38)23-5-17-53-48-55-19-20-56-48/h9-10,12-13,19-22,25-28,35-37H,1-8,11,14-18,23-24,29-30,50H2,(H,51,67)(H,52,72)(H,59,70)(H,60,71)(H,63,68)(H,64,69)(H,73,74)(H,75,76)(H2,53,55,56)(H2,54,57,58)/t35?,36-,37-/m0/s1
SMILES: O=C(CCC(NC(=O)CCC(NC(=O)C1=CC=C(N/N=C/C2=CC=CC=C2S(=O)(=O)O)N=C1)C(=O)NC(CCC(=O)NCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O)C(=O)NCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O)C(=O)NCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O)NCC(=O)N[C@@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NC=CN1)C(=O)O
SMILES: NC(CCC(=O)NC(CCC(=O)NCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O)C(=O)NCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O)C(=O)NC(CCC(=O)NCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O)C(=O)NCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [N][C][Branch2][=Branch2][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C91H111N35O22/c92-59(81(138)122-61(83(140)112-50-76(133)121-65(87(147)148)46-110-80(137)54-8-15-69-58(38-54)42-116-126(69)34-4-22-96-91-103-29-30-104-91)11-18-71(128)106-48-74(131)119-63(85(143)144)44-108-78(135)52-6-13-67-56(36-52)40-114-124(67)32-2-20-94-89-99-25-26-100-89)9-16-72(129)117-60(82(139)111-49-75(132)120-64(86(145)146)45-109-79(136)53-7-14-68-57(37-53)41-115-125(68)33-3-21-95-90-101-27-28-102-90)10-17-70(127)105-47-73(130)118-62(84(141)142)43-107-77(134)51-5-12-66-55(35-51)39-113-123(66)31-1-19-93-88-97-23-24-98-88/h5-8,12-15,23-30,35-42,59-65H,1-4,9-11,16-22,31-34,43-50,92H2,(H,105,127)(H,106,128)(H,107,134)(H,108,135)(H,109,136)(H,110,137)(H,111,139)(H,112,140)(H,117,129)(H,118,130)(H,119,131)(H,120,132)(H,121,133)(H,122,138)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H2,93,97,98)(H2,94,99,100)(H2,95,101,102)(H2,96,103,104)/t59?,60?,61?,62-,63-,64-,65-/m0/s1
SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)CCN(CC(=O)O)CC1
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch2][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C39H58N12O11/c52-32(46-30(38(61)62)23-44-37(60)28-6-7-31-29(21-28)22-45-51(31)12-4-9-41-39-42-10-11-43-39)5-2-1-3-8-40-33(53)24-47-13-15-48(25-34(54)55)17-19-50(27-36(58)59)20-18-49(16-14-47)26-35(56)57/h6-7,10-11,21-22,30H,1-5,8-9,12-20,23-27H2,(H,40,53)(H,44,60)(H,46,52)(H,54,55)(H,56,57)(H,58,59)(H,61,62)(H2,41,42,43)/t30-/m0/s1
SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NC(CCC(=O)NCCCCCC(=O)N[C@H](CNC(=O)C2=CC=C3C(=C2)C=NN3CCCNC2=NC=CN2)C(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CNC(=O)C2=CC=C3C(=C2)C=NN3CCCNC2=NC=CN2)C(=O)O)CCN(CC(=O)O)CC1
SMILES: CCOC(=O)CCCOc1cc(C)cc(C)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C14H20O3/c1-4-16-14(15)6-5-7-17-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
SMILES: Cc1cc(C)cc(OCCCC(=O)O)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][=C][Ring1][=C]
InChI: InChI=1S/C12H16O3/c1-9-6-10(2)8-11(7-9)15-5-3-4-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
SMILES: Cc1cc(OCCCC(=O)O)cc(C)c1S(=O)(=O)Cl
SELFIES: [C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][Cl]
InChI: InChI=1S/C12H15ClO5S/c1-8-6-10(18-5-3-4-11(14)15)7-9(2)12(8)19(13,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)
SMILES: COC(=O)C(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C39H60N4O13S/c1-29-25-32(26-30(2)35(29)57(48,49)43-33(36(45)50-6)27-42-38(47)56-39(3,4)5)54-20-10-15-34(44)40-16-11-18-51-21-23-53-24-22-52-19-12-17-41-37(46)55-28-31-13-8-7-9-14-31/h7-9,13-14,25-26,33,43H,10-12,15-24,27-28H2,1-6H3,(H,40,44)(H,41,46)(H,42,47)
SMILES: COC(=O)C(CN)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C34H52N4O11S/c1-26-22-29(23-27(2)32(26)50(42,43)38-30(24-35)33(40)44-3)48-17-7-12-31(39)36-13-8-15-45-18-20-47-21-19-46-16-9-14-37-34(41)49-25-28-10-5-4-6-11-28/h4-6,10-11,22-23,30,38H,7-9,12-21,24-25,35H2,1-3H3,(H,36,39)(H,37,41)
SMILES: Cc1cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CSOOO)NC(=O)OC(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.O=CC(F)(F)F
SELFIES: [C][C][=C][C][Branch2][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][S][O][O][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O].[O][=C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C47H70N10O16S2.C2HF3O/c1-32-26-36(70-21-6-10-40(58)48-14-8-19-67-22-24-69-25-23-68-20-9-15-49-43(60)38(31-74-73-72-64)55-46(63)71-47(3,4)5)27-33(2)41(32)75(65,66)56-37(44(61)62)30-53-42(59)34-11-12-39-35(28-34)29-54-57(39)18-7-13-50-45-51-16-17-52-45;3-2(4,5)1-6/h11-12,16-17,26-29,37-38,56,64H,6-10,13-15,18-25,30-31H2,1-5H3,(H,48,58)(H,49,60)(H,53,59)(H,55,63)(H,61,62)(H2,50,51,52);1H/t37-,38+;/m0./s1
SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C37H53N11O13/c49-29(44-27(36(60)61)19-42-35(59)25-6-7-28-26(17-25)18-43-48(28)12-4-9-39-37-40-10-11-41-37)5-2-1-3-8-38-30(50)20-46(22-32(53)54)15-13-45(21-31(51)52)14-16-47(23-33(55)56)24-34(57)58/h6-7,10-11,17-18,27H,1-5,8-9,12-16,19-24H2,(H,38,50)(H,42,59)(H,44,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61)(H2,39,40,41)/t27-/m0/s1
SMILES: CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O)OC(=O)CC
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C34H48N9O14P/c1-3-30(47)54-20-24(57-31(48)4-2)21-56-58(52,53)55-15-13-35-27(44)8-9-28(45)39-19-29(46)42-25(33(50)51)18-40-32(49)22-6-7-26-23(16-22)17-41-43(26)14-5-10-36-34-37-11-12-38-34/h6-7,11-12,16-17,24-25H,3-5,8-10,13-15,18-21H2,1-2H3,(H,35,44)(H,39,45)(H,40,49)(H,42,46)(H,50,51)(H,52,53)(H2,36,37,38)/t24-,25+/m1/s1
SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
SELFIES: [C][C][=C][C][Branch2][=Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2][=C][C][Branch1][C][C][=C][Ring2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C50H72N14O18S2.2C2HF3O2/c1-33-23-37(24-34(2)46(33)84(80,81)59-38(49(75)76)27-56-47(73)35-6-7-40-36(25-35)26-57-64(40)13-4-8-53-50-54-11-12-55-50)82-22-3-5-41(65)51-9-10-52-48(74)39(32-83(77,78)79)58-42(66)28-60-14-16-61(29-43(67)68)18-20-63(31-45(71)72)21-19-62(17-15-60)30-44(69)70;2*3-2(4,5)1(6)7/h6-7,11-12,23-26,38-39,59H,3-5,8-10,13-22,27-32H2,1-2H3,(H,51,65)(H,52,74)(H,56,73)(H,58,66)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H2,53,54,55)(H,77,78,79);2*(H,6,7)/t38-,39-;;/m0../s1
SMILES: COC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C]
InChI: InChI=1S/C31H44N4O10S/c1-21-17-24(43-16-10-13-26(36)32-14-15-33-29(38)44-20-23-11-8-7-9-12-23)18-22(2)27(21)46(40,41)35-25(28(37)42-6)19-34-30(39)45-31(3,4)5/h7-9,11-12,17-18,25,35H,10,13-16,19-20H2,1-6H3,(H,32,36)(H,33,38)(H,34,39)/t25-/m0/s1
SMILES: COC(=O)[C@H](CN)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C.O=C(O)C(F)(F)F
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C26H36N4O8S.C2HF3O2/c1-18-14-21(15-19(2)24(18)39(34,35)30-22(16-27)25(32)36-3)37-13-7-10-23(31)28-11-12-29-26(33)38-17-20-8-5-4-6-9-20;3-2(4,5)1(6)7/h4-6,8-9,14-15,22,30H,7,10-13,16-17,27H2,1-3H3,(H,28,31)(H,29,33);(H,6,7)/t22-;/m0./s1
SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C]
InChI: InChI=1S/C59H63N9O9S/c1-42-36-50(76-35-16-26-53(69)60-30-31-63-58(72)77-41-44-18-8-4-9-19-44)37-43(2)54(42)78(73,74)66-51(56(71)75-3)40-64-55(70)45-27-28-52-46(38-45)39-65-68(52)33-17-29-61-57-62-32-34-67(57)59(47-20-10-5-11-21-47,48-22-12-6-13-23-48)49-24-14-7-15-25-49/h4-15,18-25,27-28,32,34,36-39,51,66H,16-17,26,29-31,33,35,40-41H2,1-3H3,(H,60,69)(H,61,62)(H,63,72)(H,64,70)/t51-/m0/s1
SMILES: Cc1cc(OCCCC(=O)NCCN)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [C][C][=C][C][Branch1][=N][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][=C][C][Branch1][C][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H41N9O7S/c1-20-15-24(47-14-3-5-27(41)33-10-8-32)16-21(2)28(20)48(45,46)39-25(30(43)44)19-37-29(42)22-6-7-26-23(17-22)18-38-40(26)13-4-9-34-31-35-11-12-36-31/h6-7,11-12,15-18,25,39H,3-5,8-10,13-14,19,32H2,1-2H3,(H,33,41)(H,37,42)(H,43,44)(H2,34,35,36)/t25-/m0/s1
SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O
SELFIES: [C][C][=C][C][Branch2][Ring2][O][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C39H54N10O13S2/c1-24-18-28(61-17-6-8-32(50)40-12-13-41-35(52)30(23-63(56,57)58)47-38(55)62-39(3,4)5)19-25(2)33(24)64(59,60)48-29(36(53)54)22-45-34(51)26-9-10-31-27(20-26)21-46-49(31)16-7-11-42-37-43-14-15-44-37/h9-10,14-15,18-21,29-30,48H,6-8,11-13,16-17,22-23H2,1-5H3,(H,40,50)(H,41,52)(H,45,51)(H,47,55)(H,53,54)(H2,42,43,44)(H,56,57,58)/t29-,30-/m0/s1
SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)[C@@H](N)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)O.O=C(O)C(F)(F)F
SELFIES: [C][C][=C][C][Branch2][Ring1][=C][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][N][Ring1][Branch1][C][C][C][N][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C34H46N10O11S2.C2HF3O2/c1-21-15-25(55-14-3-5-29(45)36-9-10-37-32(47)26(35)20-56(50,51)52)16-22(2)30(21)57(53,54)43-27(33(48)49)19-41-31(46)23-6-7-28-24(17-23)18-42-44(28)13-4-8-38-34-39-11-12-40-34;3-2(4,5)1(6)7/h6-7,11-12,15-18,26-27,43H,3-5,8-10,13-14,19-20,35H2,1-2H3,(H,36,45)(H,37,47)(H,41,46)(H,48,49)(H2,38,39,40)(H,50,51,52);(H,6,7)/t26-,27-;/m0./s1
SMILES: CC1=CC(OCCCC(=O)NCCNC(=O)[C@H](CSOOO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSOOO)C(=O)NCCNC(=O)CCCOC2=CC(C)=C(S(=O)(=O)N[C@@H](CNC(=O)C3=CC4=C(C=C3)N(CCCNC3=NC=CN3)N=C4)C(=O)O)C(C)=C2)=CC(C)=C1S(=O)(=O)N[C@@H](CNC(=O)C1=CC2=C(C=C1)N(CCCNC1=NC=CN1)N=C2)C(=O)O
SMILES: CC1=CC(OCCCC(=O)NCCNC(=O)[C@H](CSOOO)NC(=O)CC[C@H](N)C(=O)N[C@@H](CSOOO)C(=O)NCCNC(=O)CCCOC2=CC(C)=C(S(=O)(=O)N[C@@H](CNC(=O)C3=CC4=C(C=C3)N(CCCNC3=NC=CN3)N=C4)C(=O)O)C(C)=C2)=CC(C)=C1S(=O)(=O)N[C@@H](CNC(=O)C1=CC2=C(C=C1)N(CCCNC1=NC=CN1)N=C2)C(=O)O
SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O
SELFIES: [C][C][=C][C][Branch2][#Branch1][#Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch2][=C][C][Branch1][C][C][=C][Ring2][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C59H82N14O20S/c1-38-29-42(30-39(2)55(38)94(91,92)68-45(59(89)90)33-64-56(86)40-9-12-46-41(31-40)32-65-73(46)19-6-16-61-47-7-3-4-15-60-47)93-28-5-8-48(74)62-17-18-63-57(87)43(10-13-50(76)77)67-58(88)44(11-14-51(78)79)66-49(75)34-69-20-22-70(35-52(80)81)24-26-72(37-54(84)85)27-25-71(23-21-69)36-53(82)83/h3-4,7,9,12,15,29-32,43-45,68H,5-6,8,10-11,13-14,16-28,33-37H2,1-2H3,(H,60,61)(H,62,74)(H,63,87)(H,64,86)(H,66,75)(H,67,88)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,89,90)/t43?,44-,45-/m0/s1
SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCN)cc1C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Branch1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=N][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][Ring1][P][C]
InChI: InChI=1S/C39H52N8O9S/c1-26-21-30(55-20-9-12-34(48)42-17-15-40)22-27(2)35(26)57(52,53)45-31(37(50)54-6)25-43-36(49)28-13-14-32-29(23-28)24-44-47(32)19-10-18-46(33-11-7-8-16-41-33)38(51)56-39(3,4)5/h7-8,11,13-14,16,21-24,31,45H,9-10,12,15,17-20,25,40H2,1-6H3,(H,42,48)(H,43,49)/t31-/m0/s1