EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](O[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O
InChI: InChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18-,19-,20+,21-,22-,23-/m1/s1
SMILES: CCOC(C)O[C@H]1C/C=C(/C/C(=C/C=C/CC[C@@H](CN(C(=O)/C=C/C=C/[C@@H]1C)CC2=CC=C(C=C2)OC)C)/C)\C
InChI: InChI=1S/C35H51NO4/c1-8-39-31(6)40-34-23-18-28(3)24-27(2)14-10-9-11-15-29(4)25-36(35(37)17-13-12-16-30(34)5)26-32-19-21-33(38-7)22-20-32/h9-10,12-14,16-22,29-31,34H,8,11,15,23-26H2,1-7H3/b10-9+,16-12+,17-13+,27-14+,28-18+/t29-,30-,31?,34-/m0/s1
SMILES: CCCCOC1=CC=CC=C1CC[C@]2(C3CC[C@]4(C5C=CCOC[C@@]5([C@H]([C@H](C4[C@]3([C@@H](C=C2C)OC(=O)C)C)OC(=O)C)OC(=O)C)C(C)OC(=O)C)C)O
InChI: InChI=1S/C43H60O11/c1-10-11-23-50-33-16-13-12-15-32(33)18-21-43(48)26(2)24-36(52-29(5)45)41(9)35(43)19-20-40(8)34-17-14-22-49-25-42(34,27(3)51-28(4)44)39(54-31(7)47)37(38(40)41)53-30(6)46/h12-17,24,27,34-39,48H,10-11,18-23,25H2,1-9H3/t27?,34?,35?,36-,37+,38?,39+,40+,41-,42-,43+/m1/s1
SMILES: C[C@H]1[C@H](N(C1=O)C(=O)NCC2=CC=CC=C2)OC3=CC=C(C=C3)C(=O)OC(C)(C)C
InChI: InChI=1S/C23H26N2O5/c1-15-19(26)25(22(28)24-14-16-8-6-5-7-9-16)20(15)29-18-12-10-17(11-13-18)21(27)30-23(2,3)4/h5-13,15,20H,14H2,1-4H3,(H,24,28)/t15-,20-/m1/s1
SMILES: CC(O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C)OC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C33H30F34O2/c1-12(69-15-11-13-5-8-17(15,4)16(13,2)3)68-14(6-9-18(34,35)20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)7-10-19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h12-15H,5-11H2,1-4H3/t12?,13-,15+,17+/m0/s1
SMILES: C[C@@]1([C@H](CCC1=O)C2=CC=CC=C2)C(=C)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C20H19NO3/c1-14(15-8-10-17(11-9-15)21(23)24)20(2)18(12-13-19(20)22)16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3/t18-,20+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC(=C(C=C6)O)F)C(=O)C=C(C5=O)C)(O)O
InChI: InChI=1S/C29H23BFNO7/c1-13-9-23(34)26-20(27(13)35)12-19-17(24(26)14-5-8-22(33)21(31)10-14)6-7-18-25(19)29(37)32(28(18)36)16-4-2-3-15(11-16)30(38)39/h2-6,8-11,18-19,24-25,33,38-39H,7,12H2,1H3/t18-,19+,24-,25-/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CNC5=CC=CC=C54
InChI: InChI=1S/C25H32N2O2/c1-16-6-5-10-25(2)13-23-19(12-21(16)25)20(24(28)29-23)15-26-11-9-17-14-27-22-8-4-3-7-18(17)22/h3-4,7-8,14,19-21,23,26-27H,1,5-6,9-13,15H2,2H3/t19-,20+,21-,23-,25-/m1/s1
SMILES: C[C@H]1C2C3[C@@H]4[C@@H]5C1(CCC6=CC(=O)C=C(C(=C56)[C@H]4O2)C)C(=O)O3
InChI: InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13+,14+,15?,16+,17?,19?/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)NC(=S)NCC3=CN=CC=C3)O)O
InChI: InChI=1S/C22H34N4O10S/c1-10(29)25-15-17(31)19(13(9-28)35-20(15)33-2)36-21-18(32)14(16(30)12(8-27)34-21)26-22(37)24-7-11-4-3-5-23-6-11/h3-6,12-21,27-28,30-32H,7-9H2,1-2H3,(H,25,29)(H2,24,26,37)/t12-,13-,14+,15-,16+,17-,18-,19-,20-,21+/m1/s1
SMILES: COCN(C1=CC=CC=C1I)C(=O)C2=C(C[C@@H]3[C@H]([C@@H]4[C@H]2[C@]3(CN4C(=O)OC)C=C)Br)OC
InChI: InChI=1S/C23H26BrIN2O5/c1-5-23-11-26(22(29)32-4)20-18(23)17(16(31-3)10-13(23)19(20)24)21(28)27(12-30-2)15-9-7-6-8-14(15)25/h5-9,13,18-20H,1,10-12H2,2-4H3/t13-,18+,19-,20+,23+/m1/s1
SMILES: CCOC(CCCNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)OCC
InChI: InChI=1S/C35H43NO9/c1-6-43-28(44-7-2)14-11-19-36-33(38)29-30(22-12-9-8-10-13-22)35(23-15-17-24(40-3)18-16-23)34(39,32(29)37)31-26(42-5)20-25(41-4)21-27(31)45-35/h8-10,12-13,15-18,20-21,28-30,32,37,39H,6-7,11,14,19H2,1-5H3,(H,36,38)/t29-,30-,32+,34+,35+/m1/s1
SMILES: C1C[C@@H]2[C@@H](COCCO[C@@H]3CCCO[C@@H]3COCCO2)OC1
InChI: InChI=1S/C16H28O6/c1-3-13-15(19-5-1)11-17-8-10-22-14-4-2-6-20-16(14)12-18-7-9-21-13/h13-16H,1-12H2/t13-,14-,15-,16-/m1/s1
SMILES: C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C19H23N3O6S/c23-17(20-21-18(24)15-5-1-2-6-16(15)19(25)26)13-7-9-14(10-8-13)29(27,28)22-11-3-4-12-22/h1-2,7-10,15-16H,3-6,11-12H2,(H,20,23)(H,21,24)(H,25,26)/p-1/t15-,16+/m1/s1
SMILES: CC(C)C1=CC[C@]2(CC[C@@H]3CC4=CC=CC=C4O[C@]3([C@@H]2C1)C)C
InChI: InChI=1S/C22H30O/c1-15(2)16-9-11-21(3)12-10-18-13-17-7-5-6-8-19(17)23-22(18,4)20(21)14-16/h5-9,15,18,20H,10-14H2,1-4H3/t18-,20-,21+,22-/m1/s1
SMILES: COCO[C@@H]1[C@H]2CC(=O)O[C@@H]([C@H]1OS(=O)(=O)C)O2
InChI: InChI=1S/C9H14O8S/c1-13-4-14-7-5-3-6(10)16-9(15-5)8(7)17-18(2,11)12/h5,7-9H,3-4H2,1-2H3/t5-,7-,8+,9+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C24H32O5Si/c1-23(2,3)30(17-12-8-6-9-13-17,18-14-10-7-11-15-18)26-16-19-20-21(22(25)27-19)29-24(4,5)28-20/h6-15,19-22,25H,16H2,1-5H3/t19-,20-,21-,22-/m1/s1
SMILES: C[C@H](CC(=O)OC[C@H]1CCCN2[C@@H]1CCCC2)C3=CC=CC=C3
InChI: InChI=1S/C20H29NO2/c1-16(17-8-3-2-4-9-17)14-20(22)23-15-18-10-7-13-21-12-6-5-11-19(18)21/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3/t16-,18-,19-/m1/s1
SMILES: CCCC[C@@H](C(=O)NC1=C(C=CC(=C1)C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C32H32N2O3/c1-4-5-14-25(30(35)33-24-17-18(2)15-16-19(24)3)34-31(36)28-26-20-10-6-7-11-21(20)27(29(28)32(34)37)23-13-9-8-12-22(23)26/h6-13,15-17,25-29H,4-5,14H2,1-3H3,(H,33,35)/t25-,26?,27?,28-,29-/m0/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)N2CCN(CC2)CC3=CC=CC=C3)C=C(Cl)Cl)C
InChI: InChI=1S/C19H24Cl2N2O/c1-19(2)15(12-16(20)21)17(19)18(24)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11,13H2,1-2H3/t15-,17-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)NCC3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C19H20N2O5/c22-16(20-11-12-5-7-13(8-6-12)19(25)26)9-10-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-2,5-8,14-15H,3-4,9-11H2,(H,20,22)(H,25,26)/t14-,15-/m0/s1
SMILES: C1[C@@H]([C@H]1C(=O)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C17H15N3O4/c21-16(12-6-8-13(9-7-12)20(23)24)18-19-17(22)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,18,21)(H,19,22)/t14-,15+/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CSC4=CC=CC=C4)C[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.[I-]
InChI: InChI=1S/C42H37N2O5PS2.HI/c1-48-32-24-22-30(23-25-32)26-49-42(47)39-31(28-52-41-38(40(46)44(39)41)43-37(45)29-51-36-20-12-5-13-21-36)27-50(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-4-11-19-35;/h2-25,38,41H,26-29H2,1H3;1H/t38-,41-;/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=C4CNC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CN(C)CC=C
InChI: InChI=1S/C41H47N3O6/c1-5-23-44(3)26-37-28(2)38(32-17-15-30(27-45)16-18-32)50-40(49-37)33-21-19-31(20-22-33)35-14-10-9-13-34(35)25-42-41(47)43-36(39(46)48-4)24-29-11-7-6-8-12-29/h5-22,28,36-38,40,45H,1,23-27H2,2-4H3,(H2,42,43,47)/t28-,36-,37+,38+,40+/m0/s1
SMILES: C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CCC4=C([C@@]3([C@H]2O)C)CCC5[C@@]6(C4)CC[C@@H](C5(C)C)O6)C)O)[C@H](C(C)(C)O)OC(=O)C
InChI: InChI=1S/C32H50O7/c1-17-15-21(25(28(5,6)35)37-18(2)33)38-32(36)24(17)29(7)13-11-19-16-31-14-12-23(39-31)27(3,4)22(31)10-9-20(19)30(29,8)26(32)34/h17,21-26,34-36H,9-16H2,1-8H3/t17-,21-,22?,23+,24-,25-,26-,29-,30-,31+,32-/m1/s1
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@]2(C(=O)C[C@]4([C@@H]3CC[C@]4(C)O)C)F
InChI: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14+,15+,17-,18-,19-,20-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC(=O)C)N=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19N3O9/c1-6(18)22-5-10-12(23-7(2)19)13(24-8(3)20)11(16-17-15)14(26-10)25-9(4)21/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
SMILES: CC(C)[Si]([C@H]1C[C@H]2C3=CC=CC=C3[C@@]45CC[C@]2(C1)C4=C[C@@H](CC5(C)C)[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C39H66Si2/c1-25(2)40(26(3)4,27(5)6)31-21-35-33-17-15-16-18-34(33)39-20-19-38(35,24-31)36(39)22-32(23-37(39,13)14)41(28(7)8,29(9)10)30(11)12/h15-18,22,25-32,35H,19-21,23-24H2,1-14H3/t31-,32-,35-,38+,39-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H17NO6/c1-11(21)26-18-17(12-3-8-15-16(9-12)25-10-24-15)20(19(18)22)13-4-6-14(23-2)7-5-13/h3-9,17-18H,10H2,1-2H3/t17-,18-/m0/s1
SMILES: C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCCCC(CC3=O)NC4=CC=CC=C4C(=O)N[C@H](C)C(=O)N/C=C/C5=CNC6=CC=CC=C65)\C)C=C1C)CC(C)C
InChI: InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53)/b20-19+,27-22+/t29-,30-,32+,33?,38+,40+,44-/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NCC3=CC=CS3)C(=O)O
InChI: InChI=1S/C14H15NO3S/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h1-5,8-9,11-12H,6-7H2,(H,15,16)(H,17,18)/t8-,9+,11-,12+/m1/s1
SMILES: COC1=C(C=C(C=C1)C2=NO[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC5=C(C=C4)OCO5)OC
InChI: InChI=1S/C20H16N2O7/c1-25-12-5-3-10(7-14(12)26-2)17-16-18(29-21-17)20(24)22(19(16)23)11-4-6-13-15(8-11)28-9-27-13/h3-8,16,18H,9H2,1-2H3/t16-,18+/m1/s1
SMILES: CCOC(=O)NC(C(=O)C)C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
InChI: InChI=1S/C17H26N2O6S/c1-5-25-15(22)18-13(10(2)20)14(21)19-12-8-11-6-7-17(12,16(11,3)4)9-26(19,23)24/h11-13H,5-9H2,1-4H3,(H,18,22)/t11-,12-,13?,17-/m1/s1
SMILES: C[C@H]1CC(=C([C@@H]([C@@H]1C(=[W])OC)CO[Si](C)(C)C)C)N2CCC[C@H]2COC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChI: InChI=1S/C20H37NO3Si.5CO.W/c1-15-11-20(21-10-8-9-17(21)12-22-3)16(2)19(18(15)13-23-4)14-24-25(5,6)7;5*1-2;/h15,17-19H,8-12,14H2,1-7H3;;;;;;/t15-,17-,18+,19-;;;;;;/m0....../s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5)I)O)OC)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C32H22F6INO6/c1-12-5-22(41)26-20(27(12)42)11-19-17(24(26)13-6-21(39)28(43)23(7-13)46-2)3-4-18-25(19)30(45)40(29(18)44)16-9-14(31(33,34)35)8-15(10-16)32(36,37)38/h3,5-10,18-19,24-25,43H,4,11H2,1-2H3/t18-,19+,24-,25-/m0/s1
SMILES: C[C@@H]1CC[C@H](N2[C@H]1CC[C@@H](C2=O)NC(=O)OC(C)(C)C)CO
InChI: InChI=1S/C16H28N2O4/c1-10-5-6-11(9-19)18-13(10)8-7-12(14(18)20)17-15(21)22-16(2,3)4/h10-13,19H,5-9H2,1-4H3,(H,17,21)/t10-,11+,12+,13+/m1/s1
SMILES: CN(CCC1=CC(=C(C=C1)OC)OC)CC#CCN2C(=O)[C@@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C33H32N2O4/c1-34(19-16-21-14-15-26(38-2)27(20-21)39-3)17-8-9-18-35-32(36)30-28-22-10-4-5-11-23(22)29(31(30)33(35)37)25-13-7-6-12-24(25)28/h4-7,10-15,20,28-31H,16-19H2,1-3H3/t28?,29?,30-,31+
SMILES: COCCOC(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)N2CCN(CC2)C3=CC=CC=C3
InChI: InChI=1S/C21H30N4O6/c1-30-13-14-31-21(28)25-8-7-17(18(15-25)19(26)22-29)20(27)24-11-9-23(10-12-24)16-5-3-2-4-6-16/h2-6,17-18,29H,7-15H2,1H3,(H,22,26)/t17-,18-/m0/s1
SMILES: C[C@H]1[C@H](C(=N)[C@@](C1(C#N)C#N)(C#N)[C@@H](C)/C=C/OC(C)C)C=O
InChI: InChI=1S/C17H20N4O2/c1-11(2)23-6-5-12(3)17(10-20)15(21)14(7-22)13(4)16(17,8-18)9-19/h5-7,11-14,21H,1-4H3/b6-5+,21-15?/t12-,13-,14+,17+/m0/s1
SMILES: C[C@@H]1[C@H]2C[C@H]3[C@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C14)N=[N+]=[N-])O)O)C(=O)N)O
InChI: InChI=1S/C20H18N4O8/c1-5-6-4-7-14(26)16(28)13(19(21)31)18(30)20(7,32)17(29)11(6)15(27)12-9(25)3-2-8(10(5)12)23-24-22/h2-3,5-7,11,13-14,25-26,32H,4H2,1H3,(H2,21,31)/t5-,6-,7+,11?,13?,14-,20+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC)CO[C@@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C40H46O14/c1-24(41)49-33-31(52-39(44-4)37(51-26(3)43)35(33)50-25(2)42)23-48-40-36(46-21-28-16-10-6-11-17-28)34(45-20-27-14-8-5-9-15-27)32-30(53-40)22-47-38(54-32)29-18-12-7-13-19-29/h5-19,30-40H,20-23H2,1-4H3/t30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H21NO4/c1-14-10-11-18-19(12-14)21(25)23(20(18)24)16-8-5-9-17(13-16)27-22(26)15-6-3-2-4-7-15/h2-9,13-14,18-19H,10-12H2,1H3/t14-,18+,19-/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H](C(=C)NC(=O)N2)C(=O)OCC=C)OCC=C
InChI: InChI=1S/C19H22N2O5/c1-5-9-25-14-8-7-13(11-15(14)24-4)17-16(18(22)26-10-6-2)12(3)20-19(23)21-17/h5-8,11,16-17H,1-3,9-10H2,4H3,(H2,20,21,23)/t16-,17-/m1/s1
SMILES: CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
InChI: InChI=1S/C23H32O13/c1-11(2)35-21-19(29)18(28)17(27)15(36-21)8-32-22-20(30)23(31,10-34-22)9-33-16(26)6-4-12-3-5-13(24)14(25)7-12/h3-7,11,15,17-22,24-25,27-31H,8-10H2,1-2H3/b6-4+/t15-,17-,18+,19-,20+,21-,22-,23-/m1/s1
SMILES: C[NH+](C)CC1=CN(N=N1)C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NC4CC4
InChI: InChI=1S/C17H28N6O/c1-21(2)8-14-9-23(20-19-14)10-15-7-12-5-6-22(15)11-16(12)17(24)18-13-3-4-13/h9,12-13,15-16H,3-8,10-11H2,1-2H3,(H,18,24)/p+2/t12-,15+,16-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H]([C@@H](C(=N)S[C@@H]3C2=O)C#N)C4=CC=CO4)Cl
InChI: InChI=1S/C19H14ClN3O3S/c1-9-4-5-10(7-12(9)20)23-18(24)15-14(13-3-2-6-26-13)11(8-21)17(22)27-16(15)19(23)25/h2-7,11,14-16,22H,1H3/t11-,14-,15-,16-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m1/s1
SMILES: C1C2C=CC1[C@@H]([C@@H]2C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H13Cl2NO3/c16-10-4-3-9(6-11(10)17)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h1-4,6-8,12-13H,5H2,(H,18,19)(H,20,21)/t7?,8?,12-,13+/m1/s1
SMILES: CC[C@@H](CS(=O)(=O)OC1CCCCC1)NN2[C@@H]3CCC[C@@H]3C[C@@H]2COC
InChI: InChI=1S/C19H36N2O4S/c1-3-16(14-26(22,23)25-18-9-5-4-6-10-18)20-21-17(13-24-2)12-15-8-7-11-19(15)21/h15-20H,3-14H2,1-2H3/t15-,16+,17-,19-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)C[C@H](C=C3NC(=O)N2)C4=CC=CC=C4
InChI: InChI=1S/C21H20N2O3/c1-26-16-9-7-14(8-10-16)20-19-17(22-21(25)23-20)11-15(12-18(19)24)13-5-3-2-4-6-13/h2-11,15,19-20H,12H2,1H3,(H2,22,23,25)/t15-,19+,20+/m0/s1
SMILES: CC1=NN(C2=C1[C@H]3[C@@H](C2)C3(C)C)C(=O)C4=C(C(=C(C=C4)OC)OC)OC
InChI: InChI=1S/C20H24N2O4/c1-10-15-13(9-12-16(15)20(12,2)3)22(21-10)19(23)11-7-8-14(24-4)18(26-6)17(11)25-5/h7-8,12,16H,9H2,1-6H3/t12-,16-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Cl)O)Cl)C5=CC=C(C=C5)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCCCCC(=O)O
InChI: InChI=1S/C32H28Cl3FN2O7/c33-16-5-12-23(39)21(14-16)26-19-10-11-20-25(28(43)37(27(20)42)13-3-1-2-4-24(40)41)22(19)15-31(34)29(44)38(30(45)32(26,31)35)18-8-6-17(36)7-9-18/h5-10,12,14,20,22,25-26,39H,1-4,11,13,15H2,(H,40,41)/t20-,22+,25-,26+,31+,32-/m0/s1
SMILES: C1[C@H]2[C@H](C[C@H]([C@@H]1C(=O)C[C@H]2C3=CC=CC=C3)C4=CC=CC=C4)O
InChI: InChI=1S/C21H22O2/c22-20-12-16(14-7-3-1-4-8-14)18-11-19(20)17(13-21(18)23)15-9-5-2-6-10-15/h1-10,16-20,22H,11-13H2/t16-,17-,18+,19+,20-/m0/s1
SMILES: CC1=C(C(N2C(=C3[C@H](CCOC3=O)[C@](C2=O)(C(=O)OC)O)N1CC4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C29H28N2O8/c1-17-21(25(32)37-2)23(19-12-8-5-9-13-19)31-24(30(17)16-18-10-6-4-7-11-18)22-20(14-15-39-26(22)33)29(36,27(31)34)28(35)38-3/h4-13,20,23,36H,14-16H2,1-3H3/t20-,23?,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)O)OC)C(=O)N(C4=O)C)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C29H26ClFN2O6/c1-29-18(26(36)33(28(29)38)14-5-8-20(31)19(30)11-14)12-17-15(6-7-16-23(17)27(37)32(2)25(16)35)24(29)13-4-9-21(34)22(10-13)39-3/h4-6,8-11,16-18,23-24,34H,7,12H2,1-3H3/t16-,17+,18-,23-,24-,29+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[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)C8=CC=C(C=C8)C=C
InChI: InChI=1S/C46H39NO7/c1-4-27-15-18-31(19-16-27)47-44(51)33-21-20-32-35(41(33)45(47)52)25-37-42(49)34(29-11-7-5-8-12-29)26-40(48)46(37,30-13-9-6-10-14-30)36(32)22-17-28-23-38(53-2)43(50)39(24-28)54-3/h4-20,22-24,26,33,35-37,41,50H,1,21,25H2,2-3H3/t33-,35+,36-,37-,41-,46-/m0/s1
SMILES: CC1([C@@H]2[C@](C(C(=O)O2)(C)C)(OC1=O)C3=CC=C(C=C3)F)C
InChI: InChI=1S/C16H17FO4/c1-14(2)11-16(21-12(14)18,15(3,4)13(19)20-11)9-5-7-10(17)8-6-9/h5-8,11H,1-4H3/t11-,16-/m1/s1
SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCC[C@@H]2C(=O)O
InChI: InChI=1S/C15H22N2O6/c1-8(13(19)17-7-3-6-11(17)15(22)23)16-12(18)9-4-2-5-10(9)14(20)21/h8-11H,2-7H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t8-,9+,10-,11-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(O)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H38O7/c36-35(37)34-33(41-24-29-19-11-4-12-20-29)32(40-23-28-17-9-3-10-18-28)31(39-22-27-15-7-2-8-16-27)30(42-34)25-38-21-26-13-5-1-6-14-26/h1-20,30-37H,21-25H2/t30-,31-,32+,33-,34-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=C(C=C1)Cl)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C36H49ClN2O7/c1-3-4-5-6-7-8-9-10-11-12-31(42)39(22-24-13-15-26(37)16-14-24)29-21-28(36(44)38-17-18-40)32-27-19-25(23-41)20-30(45-2)34(27)46-35(32)33(29)43/h13-16,19-21,29,32-33,35,40-41,43H,3-12,17-18,22-23H2,1-2H3,(H,38,44)/t29-,32+,33+,35+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Cl)O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C38H27BrCl2FN3O5/c39-20-3-12-25(13-4-20)44-34(47)27-15-14-26-28(32(27)36(44)49)18-30-35(48)45(43-24-10-8-23(42)9-11-24)37(50)38(30,19-1-5-21(40)6-2-19)33(26)29-17-22(41)7-16-31(29)46/h1-14,16-17,27-28,30,32-33,43,46H,15,18H2/t27-,28+,30-,32-,33+,38+/m0/s1
SMILES: C[C@@]12[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4Cl)[C@@](C1=O)(C(=C2C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C29H22ClNO3/c1-28-21(17-11-5-3-6-12-17)22(18-13-7-4-8-14-18)29(2,27(28)34)24-23(28)25(32)31(26(24)33)20-16-10-9-15-19(20)30/h3-16,23-24H,1-2H3/t23-,24+,28-,29+
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CCN2C3=C(C=C(C=C3)Cl)OC2=O
InChI: InChI=1S/C19H25ClN4O3S/c1-11-4-3-5-14(12(11)2)21-18(28)23-22-17(25)8-9-24-15-7-6-13(20)10-16(15)27-19(24)26/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12+,14-/m0/s1
SMILES: C[C@]1(C2[C@H]([C@@]34[C@@H](C(O2)(OC1C3[C@H](N=C(N4)N)O)O)O)O)O
InChI: InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2?,3-,4?,5?,6-,7+,9+,10-,11?/m1/s1
SMILES: CC1=CC=C(C=C1)N(CN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)C(=O)C5=CC=CO5
InChI: InChI=1S/C22H22N2O4/c1-13-4-8-16(9-5-13)23(20(25)17-3-2-10-28-17)12-24-21(26)18-14-6-7-15(11-14)19(18)22(24)27/h2-5,8-10,14-15,18-19H,6-7,11-12H2,1H3/t14-,15+,18-,19-/m0/s1
SMILES: C=CCO[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OCC=C)OCC=C)OCC2=CC=CC=C2)O)O
InChI: InChI=1S/C22H30O6/c1-4-12-25-19-17(23)18(24)20(28-15-16-10-8-7-9-11-16)22(27-14-6-3)21(19)26-13-5-2/h4-11,17-24H,1-3,12-15H2/t17-,18+,19-,20-,21+,22+/m0/s1
SMILES: C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3C([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H](C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC
InChI: InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18?,19-,22-,23+,26?,27+,29-,30-,31-,32?,33+,34-,36+/m1/s1
SMILES: CCCC1C[C@]23C[C@]1(CC[C@H]2[C@]45CC[C@@H]([C@@]([C@H]4[C@@H]3C(=O)OCOC)(C(=O)O5)C)O)OC(=O)C
InChI: InChI=1S/C25H36O8/c1-5-6-15-11-23-12-24(15,32-14(2)26)9-7-16(23)25-10-8-17(27)22(3,21(29)33-25)19(25)18(23)20(28)31-13-30-4/h15-19,27H,5-13H2,1-4H3/t15?,16-,17+,18-,19-,22+,23+,24+,25-/m1/s1
SMILES: COC1(CCOCC1)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=NC3=O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)CO)O
InChI: InChI=1S/C30H33N3O9/c1-38-30(11-14-39-15-12-30)42-26-25(35)23(16-34)41-27(26)33-13-10-24(31-28(33)36)32-29(37)40-17-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-10,13,22-23,25-27,34-35H,11-12,14-17H2,1H3,(H,31,32,36,37)/t23-,25-,26-,27-/m1/s1
SMILES: CC[C@@H]1CC[C@@]2([C@H]([C@@H]([C@H](CO2)COCC3=CC=CC=C3)OC(=O)C)[Hg])OC1
InChI: InChI=1S/C21H29O5.Hg/c1-3-17-9-10-21(24-13-17)11-20(26-16(2)22)19(15-25-21)14-23-12-18-7-5-4-6-8-18;/h4-8,11,17,19-20H,3,9-10,12-15H2,1-2H3;/t17-,19+,20+,21-;/m1./s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=CC=C(S3)Cl
InChI: InChI=1S/C16H17ClN2O4S/c1-9-4-2-3-5-10(9)19-15(22)14(21)18(16(19)23)8-11(20)12-6-7-13(17)24-12/h6-7,9-10H,2-5,8H2,1H3/t9-,10-/m0/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC4CC4C5=CC=C(C=C5)F
InChI: InChI=1S/C21H25FN6O4S/c1-2-7-33-21-24-18(23-13-8-12(13)10-3-5-11(22)6-4-10)15-19(25-21)28(27-26-15)20-17(31)16(30)14(9-29)32-20/h3-6,12-14,16-17,20,29-31H,2,7-9H2,1H3,(H,23,24,25)/t12?,13?,14-,16-,17-,20-/m1/s1
SMILES: CCCC[C@@H]1[C@H]([C@H]([C@H]2C[C@@H]([C@@H]1N2C)C#N)OC(=S)OC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C26H30N2O2S/c1-3-4-15-21-23(18-11-7-5-8-12-18)25(22-16-19(17-27)24(21)28(22)2)30-26(31)29-20-13-9-6-10-14-20/h5-14,19,21-25H,3-4,15-16H2,1-2H3/t19-,21-,22-,23-,24+,25+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=C(C=C5)SC)OCC=C)CCCCO)CCCCO)C(=O)OCCOCC6=CC=CC=C6
InChI: InChI=1S/C46H58N2O9S/c1-5-25-55-46-42(48(2)45(51)54-27-26-53-31-32-13-7-6-8-14-32)30-40(47-52-3)38-28-33(15-9-11-23-49)37(16-10-12-24-50)43(44(38)46)39-29-35(19-22-41(39)57-46)56-34-17-20-36(58-4)21-18-34/h5-8,13-14,17-22,28-29,33,37,42-44,49-50H,1,9-12,15-16,23-27,30-31H2,2-4H3/t33-,37+,42-,43+,44+,46+/m0/s1
SMILES: CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCCF)C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI: InChI=1S/C38H46FN5O6/c1-38(2,34-20-27-21-40-14-12-32(27)50-34)44-17-16-43(30(23-44)37(48)41-15-13-39)22-28(45)19-26(18-25-8-4-3-5-9-25)36(47)42-35-29-10-6-7-11-33(29)49-24-31(35)46/h3-12,14,20-21,26,28,30-31,35,45-46H,13,15-19,22-24H2,1-2H3,(H,41,48)(H,42,47)/t26-,28+,30+,31-,35+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CSC2=C(C=CC(=C2)F)F
InChI: InChI=1S/C17H23F2N3OS2/c1-10-4-3-5-14(11(10)2)20-17(24)22-21-16(23)9-25-15-8-12(18)6-7-13(15)19/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)/t10-,11-,14+/m1/s1
SMILES: CC1=CC(=O)[C@@]2([C@H](C1)O/C(=C\C=C(C)C)/[C@]2(C)O)OC(=O)CC(C)C
InChI: InChI=1S/C20H28O5/c1-12(2)7-8-16-19(6,23)20(25-18(22)9-13(3)4)15(21)10-14(5)11-17(20)24-16/h7-8,10,13,17,23H,9,11H2,1-6H3/b16-8-/t17-,19-,20-/m0/s1
SMILES: CC[C@H]1CN(C(=O)C[C@H]1CC(=O)O)CCC2=C(C(=C(C=C2)OC)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C26H33NO6/c1-4-19-16-27(23(28)14-21(19)15-24(29)30)13-12-20-10-11-22(31-2)26(32-3)25(20)33-17-18-8-6-5-7-9-18/h5-11,19,21H,4,12-17H2,1-3H3,(H,29,30)/t19-,21-/m0/s1
SMILES: CCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O
InChI: InChI=1S/C17H25FN2O7/c1-2-3-4-5-6-7-12(21)26-9-11-13(22)14(23)16(27-11)20-8-10(18)15(24)19-17(20)25/h8,11,13-14,16,22-23H,2-7,9H2,1H3,(H,19,24,25)/t11-,13-,14-,16-/m1/s1
SMILES: CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
InChI: InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=S)N(N=N2)[C@@H]3CC(=O)[C@H]4OC[C@H]3O4
InChI: InChI=1S/C15H14N4O5S/c1-22-13(21)8-2-4-9(5-3-8)18-15(25)19(17-16-18)10-6-11(20)14-23-7-12(10)24-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12-,14+/m1/s1
SMILES: C[C@@H](C(=O)NCC1=CC=CC=C1)N2C(=O)[C@@H]3CC=C(C[C@@H]3C2=O)Cl
InChI: InChI=1S/C18H19ClN2O3/c1-11(16(22)20-10-12-5-3-2-4-6-12)21-17(23)14-8-7-13(19)9-15(14)18(21)24/h2-7,11,14-15H,8-10H2,1H3,(H,20,22)/t11-,14+,15-/m0/s1
SMILES: COC1=C2C(=C(C=C1)Cl)[C@H]3C=CC[C@H]3[C@H](N2)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H17ClN2O3/c1-25-16-9-8-15(20)17-13-6-3-7-14(13)18(21-19(16)17)11-4-2-5-12(10-11)22(23)24/h2-6,8-10,13-14,18,21H,7H2,1H3/t13-,14+,18+/m0/s1