EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)N([C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)C
InChI: InChI=1S/C18H26N2O3S/c1-12-4-8-16(9-5-12)20(24(3,22)23)13(2)18(21)19-17-11-14-6-7-15(17)10-14/h4-5,8-9,13-15,17H,6-7,10-11H2,1-3H3,(H,19,21)/t13-,14-,15-,17+/m0/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)OS(=O)(=O)O)O
InChI: InChI=1S/C14H18N2O11S/c1-7(18)15-11-12(19)13(27-28(22,23)24)10(6-17)26-14(11)25-9-4-2-8(3-5-9)16(20)21/h2-5,10-14,17,19H,6H2,1H3,(H,15,18)(H,22,23,24)/t10-,11+,12-,13-,14-/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H]([C@@H](/C(=C/C/C=C\C#C)/O3)O)O[C@@H]2O1)C
InChI: InChI=1S/C15H18O5/c1-4-5-6-7-8-9-10(16)11-12(17-9)13-14(18-11)20-15(2,3)19-13/h1,5-6,8,10-14,16H,7H2,2-3H3/b6-5-,9-8-/t10-,11-,12+,13-,14-/m1/s1
SMILES: CC(CCCN(C)CC1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4C3[C@@H](CC5[C@@]4(CC[C@H](C5)OCCN)C)OCCN)OCCN)C
InChI: InChI=1S/C38H66N4O3/c1-27(9-8-19-42(4)26-28-10-6-5-7-11-28)31-12-13-32-36-33(25-35(38(31,32)3)45-22-18-41)37(2)15-14-30(43-20-16-39)23-29(37)24-34(36)44-21-17-40/h5-7,10-11,27,29-36H,8-9,12-26,39-41H2,1-4H3/t27?,29?,30-,31-,32+,33+,34-,35+,36?,37+,38-/m1/s1
SMILES: CC(=O)NC1=CN=C2N1[C@@H]([C@H]([C@@H]([C@@H]2O)O)O)CO
InChI: InChI=1S/C10H15N3O5/c1-4(15)12-6-2-11-10-9(18)8(17)7(16)5(3-14)13(6)10/h2,5,7-9,14,16-18H,3H2,1H3,(H,12,15)/t5-,7-,8+,9+/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CNC(=O)[C@@H]6CC7=CC=CC=C7CN6)C(=C1OC)O)OC
InChI: InChI=1S/C38H45N5O7/c1-18-34(47-4)22-14-26-31-30-23(35(48-5)19(2)37(50-7)33(30)45)13-25(42(31)3)27(15-39)43(26)28(29(22)32(44)36(18)49-6)17-41-38(46)24-12-20-10-8-9-11-21(20)16-40-24/h8-11,24-28,31,40,44-45H,12-14,16-17H2,1-7H3,(H,41,46)/t24-,25-,26-,27-,28-,31-/m0/s1
SMILES: C[C@H](C12[C@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=C(C=C6)Cl)O
InChI: InChI=1S/C26H20ClNO3/c1-14(29)26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(31)28(24(22)30)16-12-10-15(27)11-13-16/h2-14,21-23,29H,1H3/t14-,21?,22-,23+,26?/m1/s1
SMILES: CC1=CC(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]2C5=C(C=C(C=C5)O)Cl)C
InChI: InChI=1S/C23H22ClN3O5/c1-11-8-18(29)23(2)15(20(11)30)10-17-14(19(23)13-5-4-12(28)9-16(13)24)6-7-26-21(31)25(3)22(32)27(17)26/h4-6,8-9,15,17,19,28H,7,10H2,1-3H3/t15-,17+,19-,23-/m0/s1
SMILES: CC(C)(CCCCCNC(=O)C1CCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C38H53N3O10S/c1-38(2,17-7-4-8-18-39-35(43)27-12-9-13-27)24-41(52(45,46)28-14-15-32-33(21-28)50-25-49-32)22-31(42)30(20-26-10-5-3-6-11-26)40-37(44)51-34-23-48-36-29(34)16-19-47-36/h3,5-6,10-11,14-15,21,27,29-31,34,36,42H,4,7-9,12-13,16-20,22-25H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,36+/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@H](O1)C3=CC=CC=C3OC2(C)C)C#CCN4CCCCCC4
InChI: InChI=1S/C24H33NO2/c1-23(2)20-13-15-24(3,14-10-18-25-16-8-4-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23/h6-7,11-12,20,22H,4-5,8-9,13,15-18H2,1-3H3/t20-,22+,24+/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4
InChI: InChI=1S/C20H27N3O3/c24-20(22-12-9-15-5-1-2-6-16(15)14-22)18-13-17(23(25)26)7-8-19(18)21-10-3-4-11-21/h7-8,13,15-16H,1-6,9-12,14H2/t15-,16+/m0/s1
SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CC(=C)C4=CC(=O)CC[C@]34C)O)C)O
InChI: InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,16-17,19,21,27,29H,1,5-9,11-12H2,2-4H3/t16?,17?,19-,21?,22-,23-,24-/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=CC=C(C=C3)C#N
InChI: InChI=1S/C17H19N3O2/c1-12-4-2-3-9-17(12)15(21)20(16(22)19-17)11-14-7-5-13(10-18)6-8-14/h5-8,12H,2-4,9,11H2,1H3,(H,19,22)/t12-,17-/m0/s1
SMILES: C[C@@]1([C@@H](OC(C1O)OP(=O)(NCC(=O)OC)OC2=CC=CC=C2)N3C=NC4=C3N=C(N=C4N(C)NS(=O)(=O)C)N)O
InChI: InChI=1S/C21H29N8O10PS/c1-21(32)15(31)18(39-40(33,24-10-13(30)36-3)38-12-8-6-5-7-9-12)37-19(21)29-11-23-14-16(25-20(22)26-17(14)29)28(2)27-41(4,34)35/h5-9,11,15,18-19,27,31-32H,10H2,1-4H3,(H,24,33)(H2,22,25,26)/t15?,18?,19-,21-,40?/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)NC2=C3C=CC(=CC3=NC=C2)Cl)NC4=C5C=CC(=CC5=NC=C4)Cl
InChI: InChI=1S/C24H22Cl2N4/c25-15-5-7-17-19(9-11-27-23(17)13-15)29-21-3-1-2-4-22(21)30-20-10-12-28-24-14-16(26)6-8-18(20)24/h5-14,21-22H,1-4H2,(H,27,29)(H,28,30)/t21-,22-/m0/s1
SMILES: C1CC(=O)[C@H]2[C@@H](N3C(=NC(=N3)SCC4=CC=CC=C4Cl)NC2=C1)C5=CNC=C5
InChI: InChI=1S/C20H18ClN5OS/c21-14-5-2-1-4-13(14)11-28-20-24-19-23-15-6-3-7-16(27)17(15)18(26(19)25-20)12-8-9-22-10-12/h1-2,4-6,8-10,17-18,22H,3,7,11H2,(H,23,24,25)/t17-,18-/m0/s1
SMILES: CCCC(=O)O[C@@H]1[C@H]2[C@H](CCN2C[C@@H]([C@H]1O)O)O
InChI: InChI=1S/C12H21NO5/c1-2-3-9(16)18-12-10-7(14)4-5-13(10)6-8(15)11(12)17/h7-8,10-12,14-15,17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
SMILES: C/C=C/[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChI: InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5+/t24-,25+,26-,28-,29-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)Cl)O)OC)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H28ClN3O8/c1-34-24(31(41)37(33(34)43)18-7-4-3-5-8-18)16-23-21(28(34)17-13-25(35)29(39)26(14-17)46-2)11-12-22-27(23)32(42)36(30(22)40)19-9-6-10-20(15-19)38(44)45/h3-11,13-15,22-24,27-28,39H,12,16H2,1-2H3/t22-,23+,24-,27-,28-,34+/m0/s1
SMILES: C[C@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@H]1C(C)C)O)O[Si](C)(C)C(C)(C)C)/C
InChI: InChI=1S/C34H51N3O7Si/c1-22(2)31-24(4)14-15-29(39)35-16-10-12-23(3)18-26(44-45(8,9)34(5,6)7)19-25(38)20-30-36-27(21-42-30)32(40)37-17-11-13-28(37)33(41)43-31/h10,12-15,18,21-22,24-26,31,38H,11,16-17,19-20H2,1-9H3,(H,35,39)/b12-10+,15-14+,23-18+/t24-,25+,26+,31-/m0/s1
SMILES: CCS(=O)(=O)OC1=CC=CC(=C1)CN(CC(C)C)C(=O)[C@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C23H29NO4S/c1-4-29(26,27)28-20-12-8-9-18(13-20)16-24(15-17(2)3)23(25)22-14-21(22)19-10-6-5-7-11-19/h5-13,17,21-22H,4,14-16H2,1-3H3/t21-,22-/m0/s1
SMILES: COC1=C(C=C(C(=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)ON2C5=CC=CC=C5)[N+](=O)[O-])OC
InChI: InChI=1S/C26H21N3O9/c1-36-19-12-17(18(29(34)35)13-20(19)37-2)22-21-23(38-28(22)16-6-4-3-5-7-16)25(31)27(24(21)30)15-10-8-14(9-11-15)26(32)33/h3-13,21-23H,1-2H3,(H,32,33)/t21-,22-,23-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)OCC3=CC=CC=C3)N)O)O[C@@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C20H23NO5/c21-16-17(22)18-15(12-24-19(26-18)14-9-5-2-6-10-14)25-20(16)23-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12,21H2/t15-,16-,17+,18-,19-,20+/m1/s1
SMILES: C1[C@H]([C@@H](C[C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)N
InChI: InChI=1S/C12H25N3O6/c13-3-8-9(17)10(18)11(19)12(21-8)20-7-2-6(16)4(14)1-5(7)15/h4-12,16-19H,1-3,13-15H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2N3CCN(CC3)C(=O)C4=CC=NC=C4
InChI: InChI=1S/C17H23N3O/c21-17(14-3-5-18-6-4-14)20-9-7-19(8-10-20)16-12-13-1-2-15(16)11-13/h3-6,13,15-16H,1-2,7-12H2/t13-,15+,16+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=NO)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C19H25NO2/c1-19-10-9-15-14-6-4-13(22-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20-21/h4,6,11,15-17,21H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
SMILES: C=CCCOC(=O)N(CCOCCO)[C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCN6CC6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C45H67N3O11/c1-3-5-25-56-44(52)48(20-27-53-29-23-51)40-32-38(46-59-41-14-8-11-26-55-41)36-30-33(12-6-9-21-49)35(13-7-10-22-50)42-37-31-34(54-28-19-47-17-18-47)15-16-39(37)58-45(40,43(36)42)57-24-4-2/h3-4,15-16,30-31,33,35,40-43,49-51H,1-2,5-14,17-29,32H2/t33-,35+,40-,41?,42+,43+,45+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)/C=C/[N+](=O)[O-])OC)C
InChI: InChI=1S/C10H15NO6/c1-10(2)16-8-7(14-3)6(4-5-11(12)13)15-9(8)17-10/h4-9H,1-3H3/b5-4+/t6-,7+,8-,9-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NCCOC)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C16H22N2O6/c1-10(16(22)24-9-13(19)17-7-8-23-2)18-14(20)11-5-3-4-6-12(11)15(18)21/h3-4,10-12H,5-9H2,1-2H3,(H,17,19)/t10-,11-,12-/m0/s1
SMILES: C[C@H](/C=C/[C@@H](C)C(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=O)C
InChI: InChI=1S/C19H26F6O2/c1-11(13-8-9-14-15(26)5-4-10-16(13,14)3)6-7-12(2)17(27,18(20,21)22)19(23,24)25/h6-7,11-14,27H,4-5,8-10H2,1-3H3/b7-6+/t11-,12-,13-,14+,16-/m1/s1
SMILES: CC(C)CC(=O)NCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C36H51N3O10S/c1-24(2)17-33(41)37-15-8-14-36(3,4)22-39(50(43,44)26-11-12-30-31(19-26)48-23-47-30)20-29(40)28(18-25-9-6-5-7-10-25)38-35(42)49-32-21-46-34-27(32)13-16-45-34/h5-7,9-12,19,24,27-29,32,34,40H,8,13-18,20-23H2,1-4H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,34+/m0/s1
SMILES: C[C@H]1C=CC(=C)[C@@H]([C@H]1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)O)C3=CC=CC=C3
InChI: InChI=1S/C24H32O4/c1-16-10-11-17(2)23(18-8-6-5-7-9-18)21(16)13-12-19-14-20(15-22(25)26)28-24(3,4)27-19/h5-11,16,19-21,23H,2,12-15H2,1,3-4H3,(H,25,26)/t16-,19+,20+,21-,23+/m0/s1
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)OC)(C(=O)OC)OC(=O)C)C(=O)OC)CCC3=CC4=CC=CC=C4C[C@H](C3)C)OC(=O)C
InChI: InChI=1S/C40H52O14/c1-10-23(2)19-24(3)15-16-31(43)51-33-32(50-26(5)41)38(18-17-28-20-25(4)21-29-13-11-12-14-30(29)22-28)53-34(35(44)47-7)39(36(45)48-8,52-27(6)42)40(33,54-38)37(46)49-9/h11-16,22-25,32-34H,10,17-21H2,1-9H3/b16-15+/t23-,24+,25-,32+,33+,34+,38-,39+,40-/m0/s1
SMILES: C[C@@]1([C@H]2C[C@H](C2(C)C)CC1=NCCN=C3C[C@@H]4C[C@H]([C@]3(C)O)C4(C)C)O
InChI: InChI=1S/C22H36N2O2/c1-19(2)13-9-15(19)21(5,25)17(11-13)23-7-8-24-18-12-14-10-16(20(14,3)4)22(18,6)26/h13-16,25-26H,7-12H2,1-6H3/t13-,14-,15-,16-,21-,22-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(N(C(C)C)C(C)C)OCCC#N)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C38H46N5O5P/c1-27(2)43(28(3)4)49(46-23-15-22-39)47-26-34-33(24-35(48-34)42-25-29(5)36(44)40-37(42)45)41-38(30-16-9-6-10-17-30,31-18-11-7-12-19-31)32-20-13-8-14-21-32/h6-14,16-21,25,27-28,33-35,41H,15,23-24,26H2,1-5H3,(H,40,44,45)/t33-,34+,35+,49?/m0/s1
SMILES: CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O
InChI: InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
SMILES: C1CCC(CC1)C2=C[C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H38O4/c1-5-13-26(14-6-1)22-34-25-32-33(36-24-28-17-9-3-10-18-28)31(35-23-27-15-7-2-8-16-27)21-30(37-32)29-19-11-4-12-20-29/h1-3,5-10,13-18,21,29,31-33H,4,11-12,19-20,22-25H2/t31-,32-,33+/m1/s1
SMILES: C[C@@H]1[C@@H]2CC=C([C@@H]3[C@H]1C[C@H](C([C@H]23)(C)C)O)C
InChI: InChI=1S/C15H24O/c1-8-5-6-10-9(2)11-7-12(16)15(3,4)14(10)13(8)11/h5,9-14,16H,6-7H2,1-4H3/t9-,10+,11+,12-,13-,14-/m1/s1
SMILES: CC1(COC(OC1)C2=C[C@@H]3[C@@H]4C=CC[C@@H]4[C@H]2CC3=O)C
InChI: InChI=1S/C17H22O3/c1-17(2)8-19-16(20-9-17)14-6-13-11-5-3-4-10(11)12(14)7-15(13)18/h3,5-6,10-13,16H,4,7-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC=C(O7)CO)C(=O)N(C5=O)CC8=CC=CC=C8
InChI: InChI=1S/C39H35N3O6/c1-23-12-14-26(15-13-23)40-42-36(45)31-20-30-28(17-18-29-33(30)37(46)41(35(29)44)21-24-8-4-2-5-9-24)34(32-19-16-27(22-43)48-32)39(31,38(42)47)25-10-6-3-7-11-25/h2-17,19,29-31,33-34,40,43H,18,20-22H2,1H3/t29-,30+,31-,33-,34+,39+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)F)O
InChI: InChI=1S/C18H21F2N4O12P/c19-7-3-23(17(29)21-15(7)27)13-1-9(26)12(35-13)6-33-37(31,32)36-10-2-14(34-11(10)5-25)24-4-8(20)16(28)22-18(24)30/h3-4,9-14,25-26H,1-2,5-6H2,(H,31,32)(H,21,27,29)(H,22,28,30)/t9-,10-,11+,12+,13+,14+/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CS8)O
InChI: InChI=1S/C40H33NO6S/c1-47-33-19-24(14-17-32(33)42)36-27-15-16-28-35(39(46)41(38(28)45)22-26-13-8-18-48-26)30(27)20-31-37(44)29(23-9-4-2-5-10-23)21-34(43)40(31,36)25-11-6-3-7-12-25/h2-15,17-19,21,28,30-31,35-36,42H,16,20,22H2,1H3/t28-,30+,31-,35-,36-,40-/m0/s1
SMILES: CC(=CC[C@@H]1C(O1)(C)C2[C@@H]([C@@H](CCC23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])OC)C.C1CCC(CC1)[NH2+]C2CCCCC2
InChI: InChI=1S/C26H34O7.C12H23N/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28);11-13H,1-10H2/b7-5+,8-6+,11-9+,12-10+;/t19-,20-,23-,24?,25?,26?;/m1./s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CCS(=O)(=O)C2=CC=C(C=C2)F
InChI: InChI=1S/C18H24FNO5S/c1-13-4-2-3-5-16(13)20-17(21)12-25-18(22)10-11-26(23,24)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3,(H,20,21)/t13-,16-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=O)[C@@H]3N2[C@H]([C@]4([C@H]3C(=O)NC5=NC6=CC=CC=C6S5)C7=C(C=CC(=C7)C#CCCO)NC4=O)C8=CC=C(C=C8)O)C9=CC=CC=C9
InChI: InChI=1S/C44H34N4O6S/c49-24-10-9-11-26-18-23-32-31(25-26)44(42(53)45-32)35(40(51)47-43-46-33-16-7-8-17-34(33)55-43)37-41(52)54-38(28-14-5-2-6-15-28)36(27-12-3-1-4-13-27)48(37)39(44)29-19-21-30(50)22-20-29/h1-8,12-23,25,35-39,49-50H,10,24H2,(H,45,53)(H,46,47,51)/t35-,36-,37-,38+,39+,44-/m1/s1
SMILES: C1O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)CO
InChI: InChI=1S/C18H17N5O5/c24-6-11-13-14(27-9-26-13)18(28-11)23-8-21-12-15(19-7-20-16(12)23)22-17(25)10-4-2-1-3-5-10/h1-5,7-8,11,13-14,18,24H,6,9H2,(H,19,20,22,25)/t11-,13-,14-,18-/m1/s1
SMILES: CC1([C@@H]2CSC3=C([C@@H]2C4=C(O1)OC5=C(C4=O)C=CC6=CC=CC=C65)C(=NN3C7=CC=CC=C7)C8=CC=CC=C8)C
InChI: InChI=1S/C34H26N2O3S/c1-34(2)25-19-40-32-27(29(21-12-5-3-6-13-21)35-36(32)22-14-7-4-8-15-22)26(25)28-30(37)24-18-17-20-11-9-10-16-23(20)31(24)38-33(28)39-34/h3-18,25-26H,19H2,1-2H3/t25-,26-/m1/s1
SMILES: C[C@]1(C[C@H](C[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)OC)C=O)O)C(=O)OC
InChI: InChI=1S/C22H30O7/c1-12-7-20-10-22(12,27)6-5-14(20)21(11-23)9-13(24)8-19(2,18(26)29-4)16(21)15(20)17(25)28-3/h11,13-16,24,27H,1,5-10H2,2-4H3/t13-,14-,15-,16-,19-,20+,21-,22+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](N(C(=O)C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C21H22N2O8S/c1-4-31-21(26)17-18(15-10-7-13(29-2)11-16(15)30-3)23(20(25)19(17)24)12-5-8-14(9-6-12)32(22,27)28/h5-11,17-18H,4H2,1-3H3,(H2,22,27,28)/t17-,18+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=CC(=C(C=C2)F)Cl)C(=O)O
InChI: InChI=1S/C14H15ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)CN2[C@@H]3[C@H](C(=O)N(C3=O)C4=CC(=C(C=C4)C)C)N=N2
InChI: InChI=1S/C22H23N5O3/c1-12-5-6-14(3)17(9-12)23-18(28)11-26-20-19(24-25-26)21(29)27(22(20)30)16-8-7-13(2)15(4)10-16/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20-/m1/s1
SMILES: C1CCN(C(C1)C(=O)O)C(=O)/C=C/2\CC[C@]3([C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)O)CCN4CC7CC7)O
InChI: InChI=1S/C28H34N2O6/c31-20-7-6-17-13-21-28(35)9-8-18(14-22(32)30-11-2-1-3-19(30)26(33)34)25-27(28,23(17)24(20)36-25)10-12-29(21)15-16-4-5-16/h6-7,14,16,19,21,25,31,35H,1-5,8-13,15H2,(H,33,34)/b18-14+/t19?,21-,25+,27+,28-/m1/s1
SMILES: C[C@H](C[C@H](/C=C/C=C/C#C[C@@H]1C[C@H]1Cl)OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=NN=NN5C6=CC=CC=C6
InChI: InChI=1S/C39H35ClN4O3S/c1-30(48(45,46)38-41-42-43-44(38)35-25-15-7-16-26-35)28-36(27-17-3-2-8-18-31-29-37(31)40)47-39(32-19-9-4-10-20-32,33-21-11-5-12-22-33)34-23-13-6-14-24-34/h2-7,9-17,19-27,30-31,36-37H,28-29H2,1H3/b3-2+,27-17+/t30-,31-,36+,37-/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)N4C=CC(=O)NC4=O)CO
InChI: InChI=1S/C23H20N2O8/c26-13-16-18(32-21(28)14-7-3-1-4-8-14)19(33-22(29)15-9-5-2-6-10-15)20(31-16)25-12-11-17(27)24-23(25)30/h1-12,16,18-20,26H,13H2,(H,24,27,30)/t16-,18-,19-,20-/m1/s1
SMILES: C[NH+]1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)O)OC3[C@@H](C=C4)O.C[NH+]1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)O)OC3[C@@H](C=C4)O.[O-]S(=O)(=O)[O-]
InChI: InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16?,17-;/m11./s1
SMILES: CC(C)(C)O/N=C/1\CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
InChI: InChI=1S/C24H32N2O4/c1-22(2,3)30-25-16-8-9-24(28)18-12-15-6-7-17(27)20-19(15)23(24,21(16)29-20)10-11-26(18)13-14-4-5-14/h6-7,14,18,21,27-28H,4-5,8-13H2,1-3H3/b25-16+/t18-,21+,23+,24-/m1/s1
SMILES: C[C@@H]1C[C@@H](O[C@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](C=C)O
InChI: InChI=1S/C16H32O3Si/c1-8-13(17)15-11-12(2)14(19-15)9-10-18-20(6,7)16(3,4)5/h8,12-15,17H,1,9-11H2,2-7H3/t12-,13-,14+,15-/m1/s1
SMILES: CC1=C(SC(=C1C#N)NC(=O)[C@@H]2CC(=CC[C@@H]2C(=O)O)Cl)C
InChI: InChI=1S/C15H15ClN2O3S/c1-7-8(2)22-14(12(7)6-17)18-13(19)11-5-9(16)3-4-10(11)15(20)21/h3,10-11H,4-5H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4C(=O)C6=C[C@@H](C[C@@H](O6)OCCCCO)C7=C(N(N(C7=O)C8=CC=CC=C8)C)C)OC)OC)OC)OC
InChI: InChI=1S/C50H64N4O9/c1-8-32-30-52-18-16-33-24-42(58-4)44(60-6)28-38(33)40(52)22-35(32)23-41-39-29-45(61-7)43(59-5)25-34(39)17-19-53(41)49(56)46-26-36(27-47(63-46)62-21-13-12-20-55)48-31(2)51(3)54(50(48)57)37-14-10-9-11-15-37/h9-11,14-15,24-26,28-29,32,35-36,40-41,47,55H,8,12-13,16-23,27,30H2,1-7H3/t32-,35+,36-,40-,41+,47+/m0/s1
SMILES: CC1=CC[C@@H]2[C@@H]1[C@@H](C3(CCC2=C)C(O3)(C)C)OC(=O)C
InChI: InChI=1S/C17H24O3/c1-10-8-9-17(16(4,5)20-17)15(19-12(3)18)14-11(2)6-7-13(10)14/h6,13-15H,1,7-9H2,2-5H3/t13-,14+,15-,17?/m0/s1
SMILES: CC(=O)C1=C([C@@]2([C@@H]([C@H]([C@@H]3/C(=C/C(C)(C)C)/C4=C(C(=C(C=C4)C(C)(C)C)O)C(=C3C2=O)O)O)[C@@H](C1=O)N(C)C)O)O
InChI: InChI=1S/C31H39NO8/c1-13(33)17-26(37)22(32(8)9)21-25(36)18-15(12-29(2,3)4)14-10-11-16(30(5,6)7)23(34)19(14)24(35)20(18)28(39)31(21,40)27(17)38/h10-12,18,21-22,25,34-36,38,40H,1-9H3/b15-12+/t18-,21-,22+,25+,31-/m1/s1
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O
InChI: InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
SMILES: CCCC(=O)N(CC1=CC=C(C=C1)C)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO
InChI: InChI=1S/C29H34N2O7/c1-4-5-24(34)31(15-18-8-6-17(2)7-9-18)22-14-21(29(36)30-10-11-32)25-20-12-19(16-33)13-23(37-3)27(20)38-28(25)26(22)35/h6-9,12-14,16,22,25-26,28,32,35H,4-5,10-11,15H2,1-3H3,(H,30,36)/t22-,25+,26+,28+/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCC)CO)O)O
InChI: InChI=1S/C38H71N3O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(43)39-29(38(48)49)27-33(45)41-37-34(36(47)35(46)30(28-42)50-37)40-32(44)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,34-37,42,46-47H,3-28H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,48,49)/t29-,30+,34+,35+,36+,37+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=CC5=CC=CC=C5S4)O
InChI: InChI=1S/C39H54N4O6S2/c1-38(2,3)42-35(45)30-21-26-16-10-11-18-28(26)23-43(30)24-31(44)29(20-25-14-8-7-9-15-25)40-37(47)34(39(4,5)51(6,48)49)41-36(46)33-22-27-17-12-13-19-32(27)50-33/h7-9,12-15,17,19,22,26,28-31,34,44H,10-11,16,18,20-21,23-24H2,1-6H3,(H,40,47)(H,41,46)(H,42,45)/t26-,28+,29-,30-,31+,34+/m0/s1
SMILES: COC1=CC=CC(=C1OC)[C@@H]2[C@H]3CCCC=C3C(C(=C2C#N)N)(C#N)C#N
InChI: InChI=1S/C21H20N4O2/c1-26-17-9-5-7-14(19(17)27-2)18-13-6-3-4-8-16(13)21(11-23,12-24)20(25)15(18)10-22/h5,7-9,13,18H,3-4,6,25H2,1-2H3/t13-,18-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)OCCCl
InChI: InChI=1S/C48H60ClN3O9/c1-3-24-52(47(56)57-28-23-49)43-31-41(51-59-33-35-17-9-6-10-18-35)39-29-36(19-11-13-25-53)38(20-12-14-26-54)44-40-30-37(60-46(55)50-32-34-15-7-5-8-16-34)21-22-42(40)61-48(43,45(39)44)58-27-4-2/h4-10,15-18,21-22,29-30,36,38,43-45,53-54H,2-3,11-14,19-20,23-28,31-33H2,1H3,(H,50,55)/t36-,38+,43-,44+,45+,48+/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17-,18+,19-,20+,21-,23+,24-/m1/s1
SMILES: CCCCCCCCN([C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)C(=O)CCCC2=CC=C(C=C2)N(CCCl)CCCl
InChI: InChI=1S/C28H46Cl2N2O6/c1-2-3-4-5-6-7-17-32(25-27(36)26(35)23(20-33)38-28(25)37)24(34)10-8-9-21-11-13-22(14-12-21)31(18-15-29)19-16-30/h11-14,23,25-28,33,35-37H,2-10,15-20H2,1H3/t23-,25-,26-,27-,28-/m1/s1
SMILES: C[C@@H]1CCO[C@]2(C(=O)N[C@@]1(C(=O)N2)O)[C@@H]([C@@]3(COC(O3)(C)C)C)O
InChI: InChI=1S/C15H24N2O7/c1-8-5-6-22-15(11(20)16-14(8,21)10(19)17-15)9(18)13(4)7-23-12(2,3)24-13/h8-9,18,21H,5-7H2,1-4H3,(H,16,20)(H,17,19)/t8-,9-,13+,14-,15+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)C(=C)O[C@H]2N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C20H19N5O4/c1-11-14-15(29-20(2,3)28-14)19(27-11)25-10-23-13-16(21-9-22-17(13)25)24-18(26)12-7-5-4-6-8-12/h4-10,14-15,19H,1H2,2-3H3,(H,21,22,24,26)/t14-,15-,19-/m1/s1
SMILES: C1COC2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=CC=C(C=C4)Br)C#N
InChI: InChI=1S/C15H11BrN4O2/c16-10-3-1-9(2-4-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-5-6-22-15/h1-4,11H,5-6H2,(H2,19,20)/p+1/t11-,13-,14-/m1/s1
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C43H39N3O6/c44-40(48)35-37-41(49)52-38(30-15-8-3-9-16-30)36(29-13-6-2-7-14-29)46(37)39(31-17-10-18-32(26-31)51-24-23-47)43(35)33-25-28(21-22-34(33)45-42(43)50)20-19-27-11-4-1-5-12-27/h2-3,6-11,13-18,21-22,25-26,35-39,47H,1,4-5,12,23-24H2,(H2,44,48)(H,45,50)/t35-,36-,37-,38+,39+,43-/m1/s1
SMILES: CC1(O[C@@H]2[C@@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)NC4=CC=CC=C4O)C
InChI: InChI=1S/C18H23NO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)19-9-7-5-6-8-10(9)20/h5-8,11-14,16,20H,1-4H3,(H,19,21)/t11-,12-,13-,14-,16+/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)C)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C27H25NO7/c1-11-7-14(8-12(2)23(11)30)20-15-5-6-16-21(26(33)28(25(16)32)27(34)35-4)17(15)10-18-22(20)19(29)9-13(3)24(18)31/h5,7-9,16-17,20-21,30H,6,10H2,1-4H3/t16-,17+,20-,21-/m0/s1
SMILES: C[C@@H]1CC2=NC(=C([C@H]([C@H]2C(=O)C1)C3=CC(=CC=C3)OC)C(=O)NC4=CC=CC(=N4)C)C
InChI: InChI=1S/C25H27N3O3/c1-14-11-19-24(20(29)12-14)23(17-8-6-9-18(13-17)31-4)22(16(3)27-19)25(30)28-21-10-5-7-15(2)26-21/h5-10,13-14,23-24H,11-12H2,1-4H3,(H,26,28,30)/t14-,23-,24-/m1/s1
SMILES: CC1=C(C=C(N1)[C@@H]2[C@@H]([C@H](CO2)N=[N+]=[N-])OC(=O)C)C(=O)C
InChI: InChI=1S/C13H16N4O4/c1-6-9(7(2)18)4-10(15-6)12-13(21-8(3)19)11(5-20-12)16-17-14/h4,11-13,15H,5H2,1-3H3/t11-,12+,13+/m0/s1
SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O[C@@H]5CCCCO5
InChI: InChI=1S/C24H40O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h16-22,25H,3-15H2,1-2H3/t16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5CCCCC5)C)O)F)C)F
InChI: InChI=1S/C29H37F3O5S/c1-16-11-19-20-13-22(31)21-12-18(33)9-10-26(21,2)28(20,32)23(34)14-27(19,3)29(16,25(36)38-15-30)37-24(35)17-7-5-4-6-8-17/h9-10,12,16-17,19-20,22-23,34H,4-8,11,13-15H2,1-3H3/t16-,19+,20+,22+,23+,26+,27+,28+,29+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=CC(=C5O)CC=C)C(=O)N(C4=O)C6=CC=C(C=C6)I)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C36H29ClFIN2O5/c1-3-5-18-6-4-7-24(31(18)42)30-22-13-14-23-29(34(45)40(32(23)43)20-10-8-19(39)9-11-20)25(22)17-26-33(44)41(35(46)36(26,30)2)21-12-15-28(38)27(37)16-21/h3-4,6-13,15-16,23,25-26,29-30,42H,1,5,14,17H2,2H3/t23-,25+,26-,29-,30+,36+/m0/s1
SMILES: CCCCCCCCC[C@@H]1C[C@H]2[C@@H](N1C(=O)OC)[C@H](O2)C3=CC=CC=C3
InChI: InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-12-15-18-16-19-20(23(18)22(24)25-2)21(26-19)17-13-10-9-11-14-17/h9-11,13-14,18-21H,3-8,12,15-16H2,1-2H3/t18-,19+,20-,21-/m1/s1