EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H]2[C@@H]1C2)C#N)C(C)(C)C=C
InChI: InChI=1S/C18H27N3O3/c1-7-18(5,6)14(20-16(23)24-17(2,3)4)15(22)21-12(10-19)8-11-9-13(11)21/h7,11-14H,1,8-9H2,2-6H3,(H,20,23)/t11-,12+,13+,14-/m1/s1
SMILES: CC1([C@H]2CC[C@@H]3[C@H]([C@@H]2C(=O)O1)CO[C@@H](O3)C4=CC=CC=C4)C#CCOC5CCCCO5
InChI: InChI=1S/C25H30O6/c1-25(13-7-15-28-21-10-5-6-14-27-21)19-11-12-20-18(22(19)23(26)31-25)16-29-24(30-20)17-8-3-2-4-9-17/h2-4,8-9,18-22,24H,5-6,10-12,14-16H2,1H3/t18-,19+,20-,21?,22+,24+,25?/m1/s1
SMILES: CC1=NN=C(S1)S(=O)(=O)CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H22N4O5S3/c1-14-26-27-24(35-14)36(31,32)13-17-12-34-22-18(25)21(29)28(22)19(17)23(30)33-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,20,22H,12-13,25H2,1H3/t18-,22-/m1/s1
SMILES: CC1=C2[N+](=CN1C)C=C(S2)C3=C(N4[C@H](C3)[C@H](C4=O)[C@@H](C)O)C(=O)O
InChI: InChI=1S/C16H17N3O4S/c1-7-15-18(6-17(7)3)5-11(24-15)9-4-10-12(8(2)20)14(21)19(10)13(9)16(22)23/h5-6,8,10,12,20H,4H2,1-3H3/p+1/t8-,10-,12-/m1/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCC(=O)O)O)(F)F
InChI: InChI=1S/C21H31F2N3O7/c22-21(23)18(30)14(33-19(21)26-12-11-15(24)25-20(26)31)13-32-17(29)10-8-6-4-2-1-3-5-7-9-16(27)28/h11-12,14,18-19,30H,1-10,13H2,(H,27,28)(H2,24,25,31)/t14-,18-,19-/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=C(C=CC=C4Cl)Cl)ON2C5=CC=CC=C5
InChI: InChI=1S/C24H18Cl2N2O4/c1-31-18-13-6-5-10-15(18)20-19-22(32-28(20)14-8-3-2-4-9-14)24(30)27(23(19)29)21-16(25)11-7-12-17(21)26/h2-13,19-20,22H,1H3/t19-,20-,22-/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)[C@@H](C(=O)N(CCN3CCOCC3)CC4=CC=CC=C4)O)C(=O)O)C
InChI: InChI=1S/C23H31N3O6S/c1-23(2)18(22(30)31)26-19(28)16(21(26)33-23)17(27)20(29)25(14-15-6-4-3-5-7-15)9-8-24-10-12-32-13-11-24/h3-7,16-18,21,27H,8-14H2,1-2H3,(H,30,31)/t16-,17+,18+,21-/m1/s1
SMILES: CC1=CC(=CC=C1)[C@H]2C[C@]3([C@@H](CC[C@]3(C#CC4=CC=C(C=C4)NC(=O)C)O)[C@H]5C2=C6CCC(=O)C=C6CC5)C
InChI: InChI=1S/C35H37NO3/c1-22-5-4-6-25(19-22)31-21-34(3)32(30-13-9-26-20-28(38)12-14-29(26)33(30)31)16-18-35(34,39)17-15-24-7-10-27(11-8-24)36-23(2)37/h4-8,10-11,19-20,30-32,39H,9,12-14,16,18,21H2,1-3H3,(H,36,37)/t30-,31+,32-,34-,35-/m0/s1
SMILES: CC1=C[C@H]2[C@@]3([C@H]([C@H](N2C4=CC=CC=C14)C(=O)C5=CC=CC=C5)C(=O)C6=CC(=CC=C6)[N+](=O)[O-])C7=CC=CC=C7NC3=O
InChI: InChI=1S/C34H25N3O5/c1-20-18-28-34(25-15-6-7-16-26(25)35-33(34)40)29(31(38)22-12-9-13-23(19-22)37(41)42)30(32(39)21-10-3-2-4-11-21)36(28)27-17-8-5-14-24(20)27/h2-19,28-30H,1H3,(H,35,40)/t28-,29+,30-,34+/m0/s1
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O
InChI: InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24+,26+,27+,28-,29-,30-/m1/s1
SMILES: CCCCCCCCCN(C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@H]2C(COC(O2)(C)C)(C)C)C(C)(C)C
InChI: InChI=1S/C32H59N3O6/c1-9-10-11-12-13-14-17-22-35(30(2,3)4)29(38)34-24-18-15-16-19-25(24)40-26(36)20-21-33-28(37)27-31(5,6)23-39-32(7,8)41-27/h24-25,27H,9-23H2,1-8H3,(H,33,37)(H,34,38)/t24-,25-,27-/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
InChI: InChI=1S/C21H28N4O6S/c1-15-4-2-3-9-21(15)19(27)25(20(28)23-21)14-18(26)22-16-5-7-17(8-6-16)32(29,30)24-10-12-31-13-11-24/h5-8,15H,2-4,9-14H2,1H3,(H,22,26)(H,23,28)/t15-,21+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OC(=O)C4=CC=CC=C4F
InChI: InChI=1S/C21H18FNO4/c22-16-10-4-3-9-15(16)21(26)27-18-12-6-5-11-17(18)23-19(24)13-7-1-2-8-14(13)20(23)25/h3-6,9-14H,1-2,7-8H2/t13-,14+
SMILES: CC(C)N1[C@H]([C@H](O[P@]1(=O)C(C)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C30H44N3O6P/c1-21(2)33-25(20-23-16-12-10-13-17-23)26(24-18-14-11-15-19-24)39-40(33,36)22(3)32(28(35)38-30(7,8)9)31-27(34)37-29(4,5)6/h10-19,21-22,25-26H,20H2,1-9H3,(H,31,34)/t22?,25-,26+,40+/m0/s1
SMILES: CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@]3(CC[C@H](C(=C)CC4[C@H]1[C@H]2C3O4)O)C)C)C
InChI: InChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15?,16-,17?,19+,20+,21?,23-,24+/m1/s1
SMILES: CC(C)(C=C)[C@@]12C[C@@H](O[C@@H]1NC3=CC=CC=C23)C(=O)NCC(=O)N
InChI: InChI=1S/C18H23N3O3/c1-4-17(2,3)18-9-13(15(23)20-10-14(19)22)24-16(18)21-12-8-6-5-7-11(12)18/h4-8,13,16,21H,1,9-10H2,2-3H3,(H2,19,22)(H,20,23)/t13-,16+,18-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2([C@@H]3C=CO[C@@H]3O2)C4=CC=C(C=C4)OC)O
InChI: InChI=1S/C20H20O5/c1-22-15-7-3-13(4-8-15)18(21)20(17-11-12-24-19(17)25-20)14-5-9-16(23-2)10-6-14/h3-12,17-19,21H,1-2H3/t17-,18?,19-,20?/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)Br)F
InChI: InChI=1S/C15H11BrFNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8+,12-,13+
SMILES: C1=C[C@H]2[C@@H]3[C@H]([C@@H]1O2)C(=O)N(C3=O)N4C=NN=C4
InChI: InChI=1S/C10H8N4O3/c15-9-7-5-1-2-6(17-5)8(7)10(16)14(9)13-3-11-12-4-13/h1-8H/t5-,6+,7+,8-
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C20H26O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1
SMILES: C1=CN(C(=O)N2C1=NN=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C9H11N5O5/c15-3-4-6(16)7(17)8(19-4)13-2-1-5-10-11-12-14(5)9(13)18/h1-2,4,6-8,15-17H,3H2/t4-,6-,7+,8-/m1/s1
SMILES: C1CC1CNC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4C[C@@H]([C@H](S4)CO)O
InChI: InChI=1S/C14H20N6O2S/c15-14-18-12(16-4-7-1-2-7)11-13(19-14)20(6-17-11)10-3-8(22)9(5-21)23-10/h6-10,21-22H,1-5H2,(H3,15,16,18,19)/t8-,9+,10+/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@H]3CC[C@@](C4)(C(F)(F)F)O)C
InChI: InChI=1S/C21H31F3O2/c1-12(25)17-5-6-18-16-4-3-13-11-20(26,21(22,23)24)10-8-14(13)15(16)7-9-19(17,18)2/h13-18,26H,3-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20-/m1/s1
SMILES: C[C@]\12CC[C@H]([C@H](/C1=N\OCC(CN3CCCCC3)O)N4CCOCC4)C(O2)(C)C
InChI: InChI=1S/C22H39N3O4/c1-21(2)18-7-8-22(3,29-21)20(19(18)25-11-13-27-14-12-25)23-28-16-17(26)15-24-9-5-4-6-10-24/h17-19,26H,4-16H2,1-3H3/b23-20+/t17?,18-,19-,22+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1[C@@H](N(C1=O)C(=O)OC(C)(C)C)CC(C)(C)C
InChI: InChI=1S/C19H37NO4Si/c1-10-25(11-2,12-3)24-15-14(13-18(4,5)6)20(16(15)21)17(22)23-19(7,8)9/h14-15H,10-13H2,1-9H3/t14-,15+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)/N=C\2/[C@@H]([C@H](N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C#C[Si](C)(C)C)C5=CC=CC=C5
InChI: InChI=1S/C34H34N2O3SSi/c1-25-11-21-31(22-12-25)40(37,38)35-34-32(27-9-7-6-8-10-27)33(36(34)29-17-19-30(39-2)20-18-29)28-15-13-26(14-16-28)23-24-41(3,4)5/h6-22,32-33H,1-5H3/b35-34-/t32-,33-/m1/s1
SMILES: C=C[C@@H]1C[C@H]1C(=[Cr])OCC2=CC=CC=C2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChI: InChI=1S/C13H14O.5CO.Cr/c1-2-12-8-13(12)10-14-9-11-6-4-3-5-7-11;5*1-2;/h2-7,12-13H,1,8-9H2;;;;;;/t12-,13+;;;;;;/m1....../s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CN5CCC[C@H]5COC
InChI: InChI=1S/C33H42F3N3O6/c1-21-28(18-38-15-3-5-26(38)20-43-2)44-31(45-29(21)24-11-9-23(19-40)10-12-24)25-13-7-22(8-14-25)17-37-30(41)27-6-4-16-39(27)32(42)33(34,35)36/h7-14,21,26-29,31,40H,3-6,15-20H2,1-2H3,(H,37,41)/t21-,26+,27+,28+,29+,31+/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)O
InChI: InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/p+1/b27-16-/t17-,21-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)C2=CC=CC(=C2)C)C(C)C
InChI: InChI=1S/C20H28O4/c1-13(2)17-9-8-15(4)11-18(17)24-19(21)12-23-20(22)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18H,8-9,11-12H2,1-4H3/t15-,17-,18-/m1/s1
SMILES: CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=CC(=O)CC(O4)(C)C
InChI: InChI=1S/C37H49N3O8S/c1-23(2)27(18-24-14-10-8-11-15-24)38-31(42)21-29-32(47-29)28(19-25-16-12-9-13-17-25)39-35(44)33(37(5,6)49(7,45)46)40-34(43)30-20-26(41)22-36(3,4)48-30/h8-17,20,23,27-29,32-33H,18-19,21-22H2,1-7H3,(H,38,42)(H,39,44)(H,40,43)/t27?,28-,29-,32+,33+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)NCC2=CC=CO2)O
InChI: InChI=1S/C12H19NO6/c1-17-12-11(16)9(10(15)8(6-14)19-12)13-5-7-3-2-4-18-7/h2-4,8-16H,5-6H2,1H3/t8-,9-,10-,11+,12+/m1/s1
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@H]5OC4=C1
InChI: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17-/m0/s1
SMILES: C1[C@@H]([C@H](OC1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C26H22O7/c27-24(18-10-4-1-5-11-18)30-17-22-21(32-25(28)19-12-6-2-7-13-19)16-23(31-22)33-26(29)20-14-8-3-9-15-20/h1-15,21-23H,16-17H2/t21-,22+,23?/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H](C[C@](O2)(COCC4=CC=CC=C4)C#N)OC(O3)(C)C)C
InChI: InChI=1S/C22H29NO6/c1-20(2)25-12-17(27-20)19-18-16(26-21(3,4)28-18)10-22(13-23,29-19)14-24-11-15-8-6-5-7-9-15/h5-9,16-19H,10-12,14H2,1-4H3/t16-,17-,18-,19-,22-/m1/s1
SMILES: CCO[C@H]1C2=C([C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)C(=O)O1
InChI: InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3/t10-,11+,15-,17+/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](C(=O)O1)N=C(O2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C13H13NO4/c1-7-11-10(13(15)17-7)14-12(18-11)8-3-5-9(16-2)6-4-8/h3-7,10-11H,1-2H3/t7-,10-,11-/m0/s1
SMILES: C[Si](C)(C)C#CC(=O)[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C40H44O6Si/c1-47(2,3)25-24-35(41)37-39(44-28-33-20-12-6-13-21-33)40(45-29-34-22-14-7-15-23-34)38(43-27-32-18-10-5-11-19-32)36(46-37)30-42-26-31-16-8-4-9-17-31/h4-23,36-40H,26-30H2,1-3H3/t36-,37+,38-,39-,40+/m1/s1
SMILES: C1[C@@H]2[C@@H](C(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])S(=O)(=O)O1
InChI: InChI=1S/C10H8N2O6S/c13-12(14)7-3-1-2-6(4-7)9-10-8(18-11-9)5-17-19(10,15)16/h1-4,8,10H,5H2/t8-,10+/m1/s1
SMILES: C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC)C)O
InChI: InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15-,16-/m0/s1
SMILES: CC1=NC2=C(S1)C=C(C=C2)NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C17H20N2OS/c1-10-18-15-5-4-14(9-16(15)21-10)19-17(20)8-13-7-11-2-3-12(13)6-11/h4-5,9,11-13H,2-3,6-8H2,1H3,(H,19,20)/t11-,12-,13+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H](C(=O)C([C@H](CC(=O)O[C@H](C/C=C(\CC2C1C2)/C)/C(=C/C3=COC(=N3)CO)/C)O)(C)C)C)O
InChI: InChI=1S/C28H41NO7/c1-15-7-8-22(16(2)10-20-14-35-24(13-30)29-20)36-25(32)12-23(31)28(5,6)27(34)18(4)26(33)17(3)21-11-19(21)9-15/h7,10,14,17-19,21-23,26,30-31,33H,8-9,11-13H2,1-6H3/b15-7-,16-10+/t17-,18+,19?,21?,22+,23-,26-/m0/s1
SMILES: C[C@H]1[C@H](C23C(=O)C4=C([C@@H]([C@@]2(O3)[C@H]([C@@]1(C(=O)[C@@H]5[C@@H](O5)C)O)O)OC)C(=CC=C4)OC)O
InChI: InChI=1S/C21H24O9/c1-8-14(22)20-15(23)10-6-5-7-11(27-3)12(10)17(28-4)21(20,30-20)18(25)19(8,26)16(24)13-9(2)29-13/h5-9,13-14,17-18,22,25-26H,1-4H3/t8-,9-,13-,14+,17-,18-,19+,20?,21+/m0/s1
SMILES: CS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCC4=CC=CC=C4)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C55H60O10S/c1-66-55-53(62-37-45-30-18-7-19-31-45)51(60-35-43-26-14-5-15-27-43)49(47(64-55)39-58-33-41-22-10-3-11-23-41)65-54-52(61-36-44-28-16-6-17-29-44)50(59-34-42-24-12-4-13-25-42)48(56)46(63-54)38-57-32-40-20-8-2-9-21-40/h2-31,46-56H,32-39H2,1H3/t46-,47-,48+,49-,50+,51+,52-,53-,54+,55+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C16H21ClN4O3S/c1-9-4-3-5-13(10(9)2)18-16(25)20-19-15(22)12-8-11(17)6-7-14(12)21(23)24/h6-10,13H,3-5H2,1-2H3,(H,19,22)(H2,18,20,25)/t9-,10+,13+/m0/s1
SMILES: CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)[C@]3([C@@H]2[C@H](CC3)C(C)C)C)Br
InChI: InChI=1S/C18H20Br2O3/c1-7(2)9-5-6-18(4)12(9)10-11(16(22)17(18)23)15(21)14(20)8(3)13(10)19/h7,9,12,21H,5-6H2,1-4H3/t9-,12-,18-/m1/s1
SMILES: CS(=O)(=O)C1=CC=CC(=C1)NC(=O)CN2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)16-9-4-8-15(12-16)19-18(21)13-20-11-5-7-14-6-2-3-10-17(14)20/h4,8-9,12,14,17H,2-3,5-7,10-11,13H2,1H3,(H,19,21)/t14-,17+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OCCCN)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O
InChI: InChI=1S/C25H43N3O17/c1-8(30)27-12-16(34)14(32)10(6-29)42-23(12)41-7-11-15(33)20(13(28-9(2)31)24(43-11)40-5-3-4-26)44-25-19(37)17(35)18(36)21(45-25)22(38)39/h10-21,23-25,29,32-37H,3-7,26H2,1-2H3,(H,27,30)(H,28,31)(H,38,39)/t10-,11-,12-,13-,14+,15+,16-,17+,18+,19-,20-,21+,23-,24-,25-/m1/s1
SMILES: CCC(=O)N1CC[C@@]2(CCCC[C@H]2[C@@H]1C3=CC=C(C=C3)OC)O
InChI: InChI=1S/C19H27NO3/c1-3-17(21)20-13-12-19(22)11-5-4-6-16(19)18(20)14-7-9-15(23-2)10-8-14/h7-10,16,18,22H,3-6,11-13H2,1-2H3/t16-,18-,19+/m0/s1
SMILES: CCCCC1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)N[C@H]3CCCC[C@H]3C
InChI: InChI=1S/C20H29N5OS/c1-3-4-8-16-10-12-17(13-11-16)25-20(22-23-24-25)27-14-19(26)21-18-9-6-5-7-15(18)2/h10-13,15,18H,3-9,14H2,1-2H3,(H,21,26)/t15-,18+/m1/s1
SMILES: C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CCC5=CC=CC=C5
InChI: InChI=1S/C30H36N2/c1-4-10-25(11-5-1)16-19-32-23-29(30(24-32)28-14-8-3-9-15-28)22-31-20-17-27(18-21-31)26-12-6-2-7-13-26/h1-15,27,29-30H,16-24H2/t29-,30+/m0/s1
SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)CCC3=CC(=CC=C3)O
InChI: InChI=1S/C27H38N2O3/c1-19(2)25(28-26(32)12-11-21-7-5-9-23(30)15-21)18-29-14-13-27(4,20(3)17-29)22-8-6-10-24(31)16-22/h5-10,15-16,19-20,25,30-31H,11-14,17-18H2,1-4H3,(H,28,32)/t20-,25+,27+/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C19H17F3N2O5/c1-29-13-9-11(7-8-12(13)25)15-14(16(26)10-5-3-2-4-6-10)18(28,19(20,21)22)24-17(27)23-15/h2-9,14-15,25,28H,1H3,(H2,23,24,27)/t14-,15+,18+/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)O)C
InChI: InChI=1S/C24H34O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-16,18,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,18+,23+,24-/m1/s1
SMILES: CN1[C@@]23C[C@@H]4[C@@H](C[C@@H]2CO1)O[C@@H](C3)O4
InChI: InChI=1S/C10H15NO3/c1-11-10-3-8-7(2-6(10)5-12-11)13-9(4-10)14-8/h6-9H,2-5H2,1H3/t6-,7-,8-,9-,10-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N2C=CC(=NC2=O)N
InChI: InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)5-3-22-6(8(5)13)4-23-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6-,8+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1N=C3N2C4=C(C=NN4CC5=CC=CC=C5)C(=O)N3C6=CC=CC=C6
InChI: InChI=1S/C23H19N5O/c29-22-18-14-24-26(15-16-8-3-1-4-9-16)21(18)28-20-13-7-12-19(20)25-23(28)27(22)17-10-5-2-6-11-17/h1-11,13-14,19-20H,12,15H2/t19-,20+/m0/s1
SMILES: CC(C)C[C@@H]1[C@H](C(=O)N(C1=O)[C@H](CO)C(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C18H31NO5/c1-10(2)8-12-14(17(23)24-18(5,6)7)16(22)19(15(12)21)13(9-20)11(3)4/h10-14,20H,8-9H2,1-7H3/t12-,13-,14-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CC(=O)NC4=C(C=NC=C4)OC(F)(F)F)CCC5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C27H34F3N3O3/c1-25-11-8-19-17(5-7-22-26(19,2)12-9-24(35)33(22)3)18(25)6-4-16(25)14-23(34)32-20-10-13-31-15-21(20)36-27(28,29)30/h9-10,12-13,15-19,22H,4-8,11,14H2,1-3H3,(H,31,32,34)/t16-,17?,18?,19?,22?,25-,26-/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H](CSC3=C2SC(=O)N3)C=O)OC(F)F
InChI: InChI=1S/C15H13F2NO4S2/c1-21-10-4-7(2-3-9(10)22-14(16)17)11-8(5-19)6-23-13-12(11)24-15(20)18-13/h2-5,8,11,14H,6H2,1H3,(H,18,20)/t8-,11-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=S)NC2CC[NH+](CC2)CC3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H30ClN3S/c1-15-4-2-3-5-19(15)23-20(25)22-18-10-12-24(13-11-18)14-16-6-8-17(21)9-7-16/h6-9,15,18-19H,2-5,10-14H2,1H3,(H2,22,23,25)/p+1/t15-,19+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCCC(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C18H19FN2O3/c19-14-8-3-4-9-15(14)20-16(22)10-5-11-21-17(23)12-6-1-2-7-13(12)18(21)24/h1-4,8-9,12-13H,5-7,10-11H2,(H,20,22)/t12-,13-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)C5=CC=CC=C5)CN(C)CC=C
InChI: InChI=1S/C37H40N2O4/c1-4-21-39(3)24-34-26(2)35(30-15-13-27(25-40)14-16-30)43-37(42-34)32-19-17-29(18-20-32)33-12-8-9-28(22-33)23-38-36(41)31-10-6-5-7-11-31/h4-20,22,26,34-35,37,40H,1,21,23-25H2,2-3H3,(H,38,41)/t26-,34+,35+,37+/m0/s1
SMILES: CCCC1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)O[C@@H]3C[C@H](CC[C@@H]3C(C)C)C
InChI: InChI=1S/C25H33NO2/c1-5-6-19-8-14-23(26-16-19)20-9-11-21(12-10-20)25(27)28-24-15-18(4)7-13-22(24)17(2)3/h8-12,14,16-18,22,24H,5-7,13,15H2,1-4H3/t18-,22+,24+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@]([C@H](O3)CO)([C@H](O2)[C@@H](CO)O)O
InChI: InChI=1S/C13H18N2O8/c1-5-2-15(12(20)14-10(5)19)11-9-13(21,7(4-17)22-9)8(23-11)6(18)3-16/h2,6-9,11,16-18,21H,3-4H2,1H3,(H,14,19,20)/t6-,7-,8-,9-,11-,13-/m1/s1
SMILES: CCOC(=O)C/C=C/C(C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)(C)C2=CC3=CC=CC=C3C=C2)C)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C35H41NO5/c1-5-40-32(37)17-11-16-30(36-33(38)26-13-7-6-8-14-26)34(39)41-31-22-24(2)18-21-29(31)35(3,4)28-20-19-25-12-9-10-15-27(25)23-28/h6-16,19-20,23-24,29-31H,5,17-18,21-22H2,1-4H3,(H,36,38)/b16-11+/t24-,29-,30?,31-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCC=C)OCC=C
InChI: InChI=1S/C50H79N3O11/c1-5-8-10-11-12-13-14-15-16-19-26-51-48(57)63-39-24-25-44-42(36-39)46-40(23-18-21-29-55)38(22-17-20-28-54)35-41-43(52-59-4)37-45(50(64-44,47(41)46)62-31-7-3)53(27-33-60-34-30-56)49(58)61-32-9-6-2/h6-7,24-25,35-36,38,40,45-47,54-56H,2-3,5,8-23,26-34,37H2,1,4H3,(H,51,57)/t38-,40+,45-,46+,47+,50+/m0/s1
SMILES: CCOC(=O)C1=[N+](O[C@@H]([C@@H]2[C@@H]1OCCC2)C3=CC=CC=C3)[O-]
InChI: InChI=1S/C16H19NO5/c1-2-20-16(18)13-15-12(9-6-10-21-15)14(22-17(13)19)11-7-4-3-5-8-11/h3-5,7-8,12,14-15H,2,6,9-10H2,1H3/t12-,14-,15+/m1/s1
SMILES: CC1=C(C=C(C=C1)Cl)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@H]3C6=CC=C(C=C6)Cl
InChI: InChI=1S/C27H17Cl2NO5/c1-13-6-9-16(29)12-19(13)30-25(33)20-21(26(30)34)27(35-22(20)14-7-10-15(28)11-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1
SMILES: C=CCC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7=CC=CC(=C7)C(=O)O)O
InChI: InChI=1S/C36H27Cl2FN2O7/c1-2-5-18-6-4-9-25(29(18)42)28-23-14-15-24-27(31(44)40(30(24)43)22-8-3-7-19(16-22)32(45)46)26(23)17-35(37)33(47)41(34(48)36(28,35)38)21-12-10-20(39)11-13-21/h2-4,6-14,16,24,26-28,42H,1,5,15,17H2,(H,45,46)/t24-,26+,27-,28+,35+,36-/m0/s1
SMILES: CCCCCC(=O)O[C@@H]1[C@H](C([C@@H]([C@@H](C1OC(=O)CCCCC)OC(=O)CCCCC)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Na]
InChI: InChI=1S/C24H45O18P3.Na/c1-4-7-10-13-16(25)37-19-20(38-17(26)14-11-8-5-2)22(40-43(28,29)30)24(42-45(34,35)36)23(41-44(31,32)33)21(19)39-18(27)15-12-9-6-3;/h19-24H,4-15H2,1-3H3,(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);/t19?,20-,21+,22-,23-,24?;/m1./s1
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1N=[N+]=[N-])OCC2=CC=CC=C2)SC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C28H29N3O5S/c1-20(32)35-26-24(19-33-17-21-11-5-2-6-12-21)36-28(37-23-15-9-4-10-16-23)27(25(26)30-31-29)34-18-22-13-7-3-8-14-22/h2-16,24-28H,17-19H2,1H3/t24-,25+,26+,27-,28+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCNC(=O)C)CSC4=NC=CN4C
InChI: InChI=1S/C31H40N4O5S/c1-21-27(20-41-31-33-17-18-35(31)3)39-30(40-29(21)24-10-8-23(19-36)9-11-24)25-12-14-26(15-13-25)34-28(38)7-5-4-6-16-32-22(2)37/h8-15,17-18,21,27,29-30,36H,4-7,16,19-20H2,1-3H3,(H,32,37)(H,34,38)/t21-,27+,29+,30+/m1/s1
SMILES: CCCCC1([C@H]([C@@H]([NH2+][C@@H]([C@@H]1C)C2=CC=CC=C2)C3=CC=CC=C3)C)O
InChI: InChI=1S/C23H31NO/c1-4-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24-22(18(23)3)20-14-10-7-11-15-20/h6-15,17-18,21-22,24-25H,4-5,16H2,1-3H3/p+1/t17-,18-,21-,22+,23?/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC=CC=C5OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)C=CC7=C(C=CC(=C7)OC)OC)Cl
InChI: InChI=1S/C39H36Cl2N2O8/c1-42-36(47)38(40)21-29-26(33(39(38,41)37(42)48)27-6-4-5-7-31(27)51-19-18-44)15-16-28-32(29)35(46)43(34(28)45)24-12-9-22(10-13-24)8-11-23-20-25(49-2)14-17-30(23)50-3/h4-15,17,20,28-29,32-33,44H,16,18-19,21H2,1-3H3/t28-,29+,32-,33+,38+,39-/m0/s1
SMILES: CC(C)OCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C(=O)CC3=CC=CC=C3
InChI: InChI=1S/C31H41IN2O8/c1-20(2)41-13-7-11-34(28(37)16-21-8-5-4-6-9-21)25-17-23(31(39)33-10-12-35)18-26(29(25)38)42-30-24(32)14-22(19-36)15-27(30)40-3/h4-6,8-9,14-15,18,20,25-26,29,35-36,38H,7,10-13,16-17,19H2,1-3H3,(H,33,39)/t25-,26+,29+/m1/s1
SMILES: CN1[C@@H]([C@H](N(C1=O)C)CP(C2=CC=CC=C2)C3=CC=CC=C3)CP(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H32N2OP2/c1-32-29(23-35(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33(2)31(32)34)24-36(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-/m1/s1
SMILES: CC1[C@@H]2CC[C@H]3[C@@]4(C[C@@H](C[C@H]([C@H]4CC[C@]3(C2)[C@@H]1O)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CNCCNC(=O)CCC6=CC=C(C=C6)O)OS(=O)(=O)O)OS(=O)(=O)O)O)C
InChI: InChI=1S/C36H54N2O16S2/c1-19-21-6-9-27-35(2)17-23(15-24(33(43)44)25(35)11-12-36(27,16-21)32(19)42)51-34-29(41)31(54-56(48,49)50)30(53-55(45,46)47)26(52-34)18-37-13-14-38-28(40)10-5-20-3-7-22(39)8-4-20/h3-4,7-8,19,21,23-27,29-32,34,37,39,41-42H,5-6,9-18H2,1-2H3,(H,38,40)(H,43,44)(H,45,46,47)(H,48,49,50)/t19?,21-,23-,24-,25-,26-,27+,29-,30-,31-,32-,34-,35-,36-/m1/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)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CCCC(=O)O)Cl)O
InChI: InChI=1S/C37H32Cl2N2O8/c1-49-28-16-19(15-27(39)32(28)44)31-23-12-13-24-30(35(47)40(33(24)45)14-6-11-29(42)43)25(23)18-26-34(46)41(22-10-5-9-21(38)17-22)36(48)37(26,31)20-7-3-2-4-8-20/h2-5,7-10,12,15-17,24-26,30-31,44H,6,11,13-14,18H2,1H3,(H,42,43)/t24-,25+,26-,30-,31-,37+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@]1(CCCCC[C@@H]1CC(C(=C(C)C)[Si](C)(C)C)O)C=C
InChI: InChI=1S/C24H48O2Si2/c1-10-24(26-28(11-2,12-3)13-4)18-16-14-15-17-21(24)19-22(25)23(20(5)6)27(7,8)9/h10,21-22,25H,1,11-19H2,2-9H3/t21-,22?,24-/m1/s1
SMILES: C[C@H]1C[C@H]([C@H](NC1)C2=CC=CC=C2)CNCC3=CC=CC=C3OC
InChI: InChI=1S/C21H28N2O/c1-16-12-19(21(23-13-16)17-8-4-3-5-9-17)15-22-14-18-10-6-7-11-20(18)24-2/h3-11,16,19,21-23H,12-15H2,1-2H3/t16-,19-,21+/m0/s1
SMILES: COC1=CC=C(C=C1)CSC2=NN=C(S2)S[C@@H]3CS(=O)(=O)C[C@H]3O
InChI: InChI=1S/C14H16N2O4S4/c1-20-10-4-2-9(3-5-10)6-21-13-15-16-14(23-13)22-12-8-24(18,19)7-11(12)17/h2-5,11-12,17H,6-8H2,1H3/t11-,12-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CSC3=NC=NN3)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C31H37N3O3S/c1-21-7-6-15-30(2)27(14-16-31(30,37)19-38-29-32-20-33-34-29)25-13-11-22(17-24(35)12-10-21)18-26(25)28(36)23-8-4-3-5-9-23/h3-5,7-9,11,13,18,20,24,27,35,37H,6,10,12,14-17,19H2,1-2H3,(H,32,33,34)/t24-,27-,30-,31+/m0/s1
SMILES: C[C@@H]1CCC23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)C4=CC=CN(C4=O)CCCN5CCOCC5)C
InChI: InChI=1S/C33H48N2O6/c1-6-31(4)21-26(32(5)22(2)10-12-33(23(3)28(31)37)13-11-25(36)27(32)33)41-30(39)24-9-7-15-35(29(24)38)16-8-14-34-17-19-40-20-18-34/h6-7,9,15,22-23,26-28,37H,1,8,10-14,16-21H2,2-5H3/t22-,23+,26-,27?,28+,31-,32+,33?/m1/s1
SMILES: C[C@@H](CCCC(C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
InChI: InChI=1S/C28H46O2/c1-19(9-7-15-27(3,4)5)23-13-14-24-22(10-8-16-28(23,24)6)12-11-21-17-25(29)20(2)26(30)18-21/h11-12,19,23-26,29-30H,2,7-10,13-18H2,1,3-6H3/b22-12+/t19-,23+,24-,25+,26+,28+/m0/s1
SMILES: CC(=O)C[C@@H]1[C@H](N(C1=O)C(=O)C(=O)OCOC(=O)C(C)(C)C)SC(=O)CCl
InChI: InChI=1S/C16H20ClNO8S/c1-8(19)5-9-11(21)18(13(9)27-10(20)6-17)12(22)14(23)25-7-26-15(24)16(2,3)4/h9,13H,5-7H2,1-4H3/t9-,13+/m0/s1
SMILES: CC(C)([C@@H]1C[C@@H]2[C@H]3[C@@]45[C@@]1(C=C2Cl)[C@@H](CC6=C4C(=C(C=C6)O)O3)N(CC5)C)O
InChI: InChI=1S/C22H26ClNO3/c1-20(2,26)15-9-12-13(23)10-22(15)16-8-11-4-5-14(25)18-17(11)21(22,19(12)27-18)6-7-24(16)3/h4-5,10,12,15-16,19,25-26H,6-9H2,1-3H3/t12-,15-,16+,19-,21-,22+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](N3[C@@H](C24C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6C=N3)C(=O)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C33H23ClN2O4/c1-40-23-16-12-19(13-17-23)27-28(29(37)20-10-14-22(34)15-11-20)36-30(24-7-3-2-6-21(24)18-35-36)33(27)31(38)25-8-4-5-9-26(25)32(33)39/h2-18,27-28,30H,1H3/t27-,28+,30-/m1/s1