EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCS[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC6=CC=CC=C6C=C5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C57H83NO6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-26-38-65-53-42-51(58-64-56(3,4)5)49-40-45(29-22-24-35-59)48(30-23-25-36-60)54-50-41-47(62-46-32-31-43-27-20-21-28-44(43)39-46)33-34-52(50)63-57(53,55(49)54)61-37-7-2/h7,20-21,27-28,31-34,39-41,45,48,53-55,59-60H,2,6,8-19,22-26,29-30,35-38,42H2,1,3-5H3/t45-,48+,53-,54+,55+,57+/m0/s1
SMILES: COC1=CC=CC=C1C(=O)NC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C21H22N2O7/c1-29-16-9-5-4-8-15(16)19(26)22-17(24)12-30-18(25)10-11-23-20(27)13-6-2-3-7-14(13)21(23)28/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,22,24,26)/t13-,14-/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H14Cl2N2O3/c19-10-6-4-9(5-7-10)16-12-3-1-2-11(12)15-17(21-16)14(23)8-13(20)18(15)22(24)25/h1-2,4-8,11-12,16,21,23H,3H2/t11-,12-,16+/m1/s1
SMILES: CN(CC(=O)NC1=CC=C(C=C1)Cl)C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C18H23ClN2O2/c1-21(11-17(22)20-16-6-4-15(19)5-7-16)18(23)10-14-9-12-2-3-13(14)8-12/h4-7,12-14H,2-3,8-11H2,1H3,(H,20,22)/t12-,13+,14+/m0/s1
SMILES: C1=CC(=O)OC1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5?,6-,8-,9+,10-,11-/m1/s1
SMILES: CCOC1=CC=CC2=C1N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C21H21NO3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)24/h3-5,7-12,15-16,19,22H,2,6H2,1H3,(H,23,24)/t15-,16+,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(N2C3CC3)C4=CC=CS4
InChI: InChI=1S/C18H24N4OS2/c1-12-5-2-3-6-14(12)19-16(23)11-25-18-21-20-17(15-7-4-10-24-15)22(18)13-8-9-13/h4,7,10,12-14H,2-3,5-6,8-9,11H2,1H3,(H,19,23)/t12-,14+/m1/s1
SMILES: CC(=O)N1CCN(CC1)CCN2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C26H27N3O3/c1-16(30)28-13-10-27(11-14-28)12-15-29-25(31)23-21-17-6-2-3-7-18(17)22(24(23)26(29)32)20-9-5-4-8-19(20)21/h2-9,21-24H,10-15H2,1H3/t21?,22?,23-,24-/m1/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H20N2O3/c1-14-7-5-12-18-19(14)22(27)24(21(18)26)17-11-6-8-15(13-17)20(25)23-16-9-3-2-4-10-16/h2-11,13-14,18-19H,12H2,1H3,(H,23,25)/t14-,18-,19+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC=C5)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)N7CCOCC7)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C37H32ClF2N3O6/c1-37-26(34(46)43(36(37)48)21-9-12-28(39)27(38)17-21)18-25-22(31(37)24-3-2-4-29(40)32(24)44)10-11-23-30(25)35(47)42(33(23)45)20-7-5-19(6-8-20)41-13-15-49-16-14-41/h2-10,12,17,23,25-26,30-31,44H,11,13-16,18H2,1H3/t23-,25+,26-,30-,31+,37+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]([C@H]2[C@@H](N(C2=O)C3=CC=C(C=C3)OC)C(=O)O)O
InChI: InChI=1S/C21H22N2O6/c1-12(13-6-4-3-5-7-13)22-19(25)18(24)16-17(21(27)28)23(20(16)26)14-8-10-15(29-2)11-9-14/h3-12,16-18,24H,1-2H3,(H,22,25)(H,27,28)/t12-,16+,17+,18+/m0/s1
SMILES: CC[C@]1([C@H](CCN(C1=O)CCC2=CNC3=CC=CC=C32)O)C[C@@H](C(=O)OC)OC(=O)C
InChI: InChI=1S/C23H30N2O6/c1-4-23(13-19(21(28)30-3)31-15(2)26)20(27)10-12-25(22(23)29)11-9-16-14-24-18-8-6-5-7-17(16)18/h5-8,14,19-20,24,27H,4,9-13H2,1-3H3/t19-,20-,23+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CC2=CC=CC=C2F
InChI: InChI=1S/C17H24FN3OS/c1-11-6-5-9-15(12(11)2)19-17(23)21-20-16(22)10-13-7-3-4-8-14(13)18/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,20,22)(H2,19,21,23)/t11-,12+,15-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H](CCC(=C)[C@@H]1[C@@H](O1)COCC2=CC=C(C=C2)OC)C#C[Si](C)(C)C
InChI: InChI=1S/C27H44O4Si2/c1-21(26-25(30-26)20-29-19-22-12-15-23(28-5)16-13-22)11-14-24(17-18-32(6,7)8)31-33(9,10)27(2,3)4/h12-13,15-16,24-26H,1,11,14,19-20H2,2-10H3/t24-,25+,26-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)NC(=O)C2=CC=CC=C2)C(C)C
InChI: InChI=1S/C18H25NO3/c1-12(2)15-10-9-13(3)11-16(15)22-18(21)19-17(20)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H,19,20,21)/t13-,15+,16+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NCCCCC(=O)NC2=CC=CC=C2N)C(C)C)CCCO
InChI: InChI=1S/C25H39N3O5/c1-4-32-25-18(10-9-15-29)19(17(2)3)16-22(33-25)24(31)27-14-8-7-13-23(30)28-21-12-6-5-11-20(21)26/h5-6,11-12,16-19,25,29H,4,7-10,13-15,26H2,1-3H3,(H,27,31)(H,28,30)/t18-,19+,25+/m1/s1
SMILES: CCN(CC)C(=O)CN(C)C(=O)COC(=O)CN1C(=O)[C@]2(CCCC[C@@H]2C)NC1=O
InChI: InChI=1S/C20H32N4O6/c1-5-23(6-2)15(25)11-22(4)16(26)13-30-17(27)12-24-18(28)20(21-19(24)29)10-8-7-9-14(20)3/h14H,5-13H2,1-4H3,(H,21,29)/t14-,20+/m0/s1
SMILES: C[C@H](CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]([C@H]4Br)O)C
InChI: InChI=1S/C26H34BrO2P/c1-19(22-13-14-23-25(27)24(28)15-17-26(22,23)2)16-18-30(29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-25,28H,13-18H2,1-2H3/t19-,22-,23+,24-,25+,26-/m1/s1
SMILES: C[C@H]1CC=C2C[C@H](C[C@@H]([C@@H]2[C@H]1C/C=C/OC)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H28O5/c1-12-7-8-15-10-16(23-13(2)20)11-18(24-14(3)21)19(15)17(12)6-5-9-22-4/h5,8-9,12,16-19H,6-7,10-11H2,1-4H3/b9-5+/t12-,16+,17-,18-,19-/m0/s1
SMILES: CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)C=CC=C(C)C(=O)O
InChI: InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/t17-,20+,21+,22-/m0/s1
SMILES: C[C@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=C(C(=C(C=C3)Br)C)C
InChI: InChI=1S/C17H20BrNO2/c1-9-4-5-12-13(8-9)17(21)19(16(12)20)15-7-6-14(18)10(2)11(15)3/h6-7,9,12-13H,4-5,8H2,1-3H3/t9-,12-,13+/m0/s1
SMILES: COC1=CC=C(C=C1)CO[C@@H]2[C@H]([C@@H]([C@@H]([C@@H]([C@H]2OCC3=CC=C(C=C3)OC)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI: InChI=1S/C36H40O8/c1-39-29-17-13-27(14-18-29)23-43-35-33(41-21-25-9-5-3-6-10-25)31(37)32(38)34(42-22-26-11-7-4-8-12-26)36(35)44-24-28-15-19-30(40-2)20-16-28/h3-20,31-38H,21-24H2,1-2H3/t31-,32+,33-,34-,35+,36+/m0/s1
SMILES: CC1=CC2=C(C=C1C)N3C(=N2)[C@@H]4[C@@H](C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57
InChI: InChI=1S/C26H20N2O/c1-13-11-19-20(12-14(13)2)28-25(27-19)23-21-15-7-3-5-9-17(15)22(24(23)26(28)29)18-10-6-4-8-16(18)21/h3-12,21-24H,1-2H3/t21?,22?,23-,24-/m0/s1
SMILES: CC1=C(C=CC(=C1)F)[C@H]2CN(CC[C@@H]2C(=O)N(C)[C@@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4CN(C4)C(=O)OC
InChI: InChI=1S/C29H32F7N3O3/c1-16-9-21(30)5-6-23(16)25-15-38(22-13-39(14-22)27(41)42-4)8-7-24(25)26(40)37(3)17(2)18-10-19(28(31,32)33)12-20(11-18)29(34,35)36/h5-6,9-12,17,22,24-25H,7-8,13-15H2,1-4H3/t17-,24-,25+/m0/s1
SMILES: CC1([C@H]2CC=C([C@@H]1C2)CN3C[C@@]45C=C[C@@H](O4)[C@@H]([C@H]5C3=O)C(=O)O)C
InChI: InChI=1S/C19H23NO4/c1-18(2)11-4-3-10(12(18)7-11)8-20-9-19-6-5-13(24-19)14(17(22)23)15(19)16(20)21/h3,5-6,11-15H,4,7-9H2,1-2H3,(H,22,23)/t11-,12-,13+,14-,15-,19+/m0/s1
SMILES: CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C
InChI: InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20+,21-,22-/m0/s1
SMILES: CC1=CC(=CC=C1)C(=O)NC2=CC3=C4C(=C2)[C@@H]5CCC[C@@H]5CN4C[C@H]6[C@@H]3CCC6
InChI: InChI=1S/C26H30N2O/c1-16-5-2-6-17(11-16)26(29)27-20-12-23-21-9-3-7-18(21)14-28-15-19-8-4-10-22(19)24(13-20)25(23)28/h2,5-6,11-13,18-19,21-22H,3-4,7-10,14-15H2,1H3,(H,27,29)/t18-,19+,21-,22+
SMILES: C1C[C@@H]2[C@](C(=O)C1)(C3=CC=CC=C3N2CC4=CC=CC=C4)CCC#N
InChI: InChI=1S/C22H22N2O/c23-15-7-14-22-18-10-4-5-11-19(18)24(16-17-8-2-1-3-9-17)20(22)12-6-13-21(22)25/h1-5,8-11,20H,6-7,12-14,16H2/t20-,22-/m1/s1
SMILES: CCC1[C@@]2([C@@H]([C@H]([C@H]([C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)/C(=C/C3=CC=CC=C3)/OC4=CN=CC=C4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)N)C)OC(=O)O2)C
InChI: InChI=1S/C44H63N3O12/c1-11-33-44(8)38(58-42(51)59-44)26(4)34(45)24(2)22-43(7,52)37(57-41-35(48)31(47(9)10)20-25(3)53-41)27(5)36(28(6)39(49)55-33)56-40(50)32(21-29-16-13-12-14-17-29)54-30-18-15-19-46-23-30/h12-19,21,23-28,31,33-38,41,48,52H,11,20,22,45H2,1-10H3/b32-21-/t24-,25-,26+,27+,28-,31+,33?,34+,35-,36+,37-,38-,41+,43+,44-/m1/s1
SMILES: C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@H]4C5)C)OC)C
InChI: InChI=1S/C27H44O/c1-17(2)7-8-18(3)21-9-10-22-20-15-24(28-6)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h7-8,17-24H,9-16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
SMILES: C([C@H]1[C@@H]([C@@H]([C@@H]2[C@@H](O1)NC(=O)O2)O)O)O
InChI: InChI=1S/C7H11NO6/c9-1-2-3(10)4(11)5-6(13-2)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3-,4-,5+,6+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)ON2C5=CC=CC=C5
InChI: InChI=1S/C25H22N2O5/c1-30-19-12-8-16(9-13-19)22-21-23(32-27(22)18-6-4-3-5-7-18)25(29)26(24(21)28)17-10-14-20(31-2)15-11-17/h3-15,21-23H,1-2H3/t21-,22+,23+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)C=CC4=NC(=O)C=C[C@]34C
InChI: InChI=1S/C20H25NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h4,7,9,11-15H,5-6,8,10H2,1-3H3/t12-,13-,14-,15+,19-,20+/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=C/C3=CC=C(C=C3)O)/C#N)SC1)C(=O)O
InChI: InChI=1S/C20H17N3O7S/c1-10(24)30-8-13-9-31-19-15(18(27)23(19)16(13)20(28)29)22-17(26)12(7-21)6-11-2-4-14(25)5-3-11/h2-6,15,19,25H,8-9H2,1H3,(H,22,26)(H,28,29)/b12-6+/t15-,19-/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C19H24N2O3/c1-12-7-8-13(2)15(10-12)16(22)11-21-17(23)19(20-18(21)24)9-5-4-6-14(19)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,20,24)/t14-,19+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)(C)C)O[C@H]1OC)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)OCC4=CC=CC=C4)O)O
InChI: InChI=1S/C24H35NO11/c1-12(26)25-15-19(18-14(33-22(15)30-4)11-32-24(2,3)36-18)34-23-17(28)16(27)20(21(29)35-23)31-10-13-8-6-5-7-9-13/h5-9,14-23,27-29H,10-11H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,18-,19-,20-,21-,22-,23-/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)CCC(=O)O)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C36H36N2O8S/c1-22-30(21-47-34-29(35(43)44)7-4-18-37-34)45-36(46-33(22)25-10-8-23(20-39)9-11-25)26-14-12-24(13-15-26)28-6-3-2-5-27(28)19-38-31(40)16-17-32(41)42/h2-15,18,22,30,33,36,39H,16-17,19-21H2,1H3,(H,38,40)(H,41,42)(H,43,44)/t22-,30+,33+,36+/m0/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=C(S2)[N+](=O)[O-])N3CCCCC3=O)O)C
InChI: InChI=1S/C14H18N2O5S/c1-14(2)13(18)11(15-6-4-3-5-9(15)17)12-8(21-14)7-10(22-12)16(19)20/h7,11,13,18H,3-6H2,1-2H3/t11-,13+/m1/s1
SMILES: C[C@H]1[C@@H]2N3C[C@@]4([C@@H]([C@H]3[C@H](N2C(=O)NC1=O)O4)O)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI: InChI=1S/C32H33N3O7/c1-19-27(37)33-30(38)35-28(19)34-17-31(26(36)25(34)29(35)42-31)18-41-32(20-7-5-4-6-8-20,21-9-13-23(39-2)14-10-21)22-11-15-24(40-3)16-12-22/h4-16,19,25-26,28-29,36H,17-18H2,1-3H3,(H,33,37,38)/t19-,25+,26-,28-,29-,31+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2CC(=O)[C@H]3[C@@H](N4C(=NC=N4)NC3=C2)C5=CC=CS5
InChI: InChI=1S/C20H18N4O2S/c1-26-14-6-4-12(5-7-14)13-9-15-18(16(25)10-13)19(17-3-2-8-27-17)24-20(23-15)21-11-22-24/h2-9,11,13,18-19H,10H2,1H3,(H,21,22,23)/t13-,18+,19+/m1/s1
SMILES: C1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@H](C3=CC=CC4=C3C2=CC=C4)SC5=CC=C(C=C5)F
InChI: InChI=1S/C24H18FNO2S2/c25-17-12-14-18(15-13-17)29-24-21-11-5-7-16-6-4-10-20(22(16)21)23(24)26-30(27,28)19-8-2-1-3-9-19/h1-15,23-24,26H/t23-,24+/m1/s1
SMILES: COC1[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)O
InChI: InChI=1S/C20H24O5/c1-22-20-18(21)19(24-13-16-10-6-3-7-11-16)17(25-20)14-23-12-15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3/t17-,18+,19-,20?/m1/s1
SMILES: C1CCC(C1)(C#N)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C16H19N3O3/c17-10-16(7-3-4-8-16)18-13(20)9-19-14(21)11-5-1-2-6-12(11)15(19)22/h1-2,11-12H,3-9H2,(H,18,20)/t11-,12+
SMILES: C1CC[NH+]2CCC[C@H]([C@@H]2C1)COC(=O)C3=CC(=CC=C3)Br
InChI: InChI=1S/C17H22BrNO2/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2/p+1/t14-,16-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O[Si](C(C)C)(C(C)C)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C38H45F3N2O10SSi/c1-24(2)55(25(3)4,53-54(46,47)38(39,40)41)52-32-21-34(43-22-26(5)35(44)42-36(43)45)51-33(32)23-50-37(27-11-9-8-10-12-27,28-13-17-30(48-6)18-14-28)29-15-19-31(49-7)20-16-29/h8-20,22,24-25,32-34H,21,23H2,1-7H3,(H,42,44,45)/t32-,33+,34+/m0/s1
SMILES: CC(C)N1C(=O)N(CC12CC3CCC(C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C29H44N4O3/c1-20(2)33-26(34)30(6)19-29(33)14-23-12-13-24(15-29)32(23)17-22-16-31(27(35)36-28(3,4)5)18-25(22)21-10-8-7-9-11-21/h7-11,20,22-25H,12-19H2,1-6H3/t22-,23?,24?,25-,29?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NC3=CC=CC=C3O2
InChI: InChI=1S/C17H22N2O2S/c1-11-7-3-4-8-13(11)18-16(20)12(2)22-17-19-14-9-5-6-10-15(14)21-17/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,18,20)/t11-,12+,13-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)I
InChI: InChI=1S/C31H22BrCl2IN2O5/c32-14-36-28(41)30(33)13-22-20(9-10-21-24(22)27(40)37(26(21)39)16-7-5-15(35)6-8-16)25(31(30,34)29(36)42)19-11-12-23(38)18-4-2-1-3-17(18)19/h1-9,11-12,21-22,24-25,38H,10,13-14H2/t21-,22+,24-,25-,30+,31-/m0/s1
SMILES: C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)OC3=C[C@H]4[C@@H](C=C3)C=CC(=O)O4
InChI: InChI=1S/C19H14O5S/c20-19-11-9-14-8-10-15(12-17(14)23-19)24-25(21,22)18-7-3-5-13-4-1-2-6-16(13)18/h1-12,14,17H/t14-,17-/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)[C@@H](C2=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C29H31NO/c1-27(2)24-19-20-28(27,3)26(31)25(24)30-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,30H,19-20H2,1-3H3/t24-,25-,28+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](C=C([C@@H]2O1)CO[Si](C)(C)C(C)(C)C)N3C=NC4=C(N=CN=C43)N)C
InChI: InChI=1S/C20H31N5O3Si/c1-19(2,3)29(6,7)26-9-12-8-13(16-15(12)27-20(4,5)28-16)25-11-24-14-17(21)22-10-23-18(14)25/h8,10-11,13,15-16H,9H2,1-7H3,(H2,21,22,23)/t13-,15-,16+/m0/s1
SMILES: CC(=O)C1=NN([C@H]([C@@H]1C(=O)OC)C(=O)OC)C2=CC=CC=C2
InChI: InChI=1S/C15H16N2O5/c1-9(18)12-11(14(19)21-2)13(15(20)22-3)17(16-12)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3/t11-,13-/m1/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)OC(=O)CN3CCC(CC3)O)([C@@]4([C@@]1(O[C@@](CC4=O)(C)C=C)C)O)C)O.Cl
InChI: InChI=1S/C29H45NO9.ClH/c1-8-26(5)15-19(33)29(36)27(6)20(38-21(34)16-30-13-10-18(32)11-14-30)9-12-25(3,4)23(27)22(35)24(37-17(2)31)28(29,7)39-26;/h8,18,20,22-24,32,35-36H,1,9-16H2,2-7H3;1H/t20-,22-,23-,24-,26-,27-,28+,29-;/m0./s1
SMILES: C1C[C@H]2C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI: InChI=1S/C21H19NO3/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-17(11-9-15)25-16-4-2-1-3-5-16/h1-5,8-11,13-14,18-19H,6-7,12H2/t13-,14-,18-,19-/m0/s1
SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(C4=C(C(=C3O2)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OC=C4)OC
InChI: InChI=1S/C53H50O10/c1-55-40-25-23-39(24-26-40)43-29-42(54)45-47(56-2)41-27-28-58-48(41)46(50(45)62-43)51-53(61-33-38-21-13-6-14-22-38)52(60-32-37-19-11-5-12-20-37)49(59-31-36-17-9-4-10-18-36)44(63-51)34-57-30-35-15-7-3-8-16-35/h3-28,43-44,49,51-53H,29-34H2,1-2H3/t43?,44-,49-,51+,52+,53+/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC6=C(C=C5)OCO6)C
InChI: InChI=1S/C26H34N2O4/c1-17-4-3-7-26(2)14-24-19(13-21(17)26)20(25(29)32-24)15-27-8-10-28(11-9-27)18-5-6-22-23(12-18)31-16-30-22/h5-6,12-13,17,19-20,24H,3-4,7-11,14-16H2,1-2H3/p+1/t17-,19+,20+,24+,26+/m0/s1
SMILES: C[C@@]12CC=C([C@H]3[C@@H]1[C@@](C(=O)C4C2[C@H]5C6=C(C=CC(=C6[C@@H]4O5)OC)OC)(OC3)OC)SC7=CC=CC=C7
InChI: InChI=1S/C29H30O6S/c1-28-13-12-19(36-15-8-6-5-7-9-15)16-14-34-29(33-4,26(16)28)27(30)22-23(28)25-21-18(32-3)11-10-17(31-2)20(21)24(22)35-25/h5-12,16,22-26H,13-14H2,1-4H3/t16-,22?,23?,24-,25+,26-,28-,29-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H](N(C1=O)CC2=CN=CC=C2)C3=CC=C(C=C3)O)[N+](=O)[O-])C4=CC(=CC=C4)Cl
InChI: InChI=1S/C23H20ClN3O4/c24-18-5-1-4-17(11-18)20-12-21(29)26(14-15-3-2-10-25-13-15)22(23(20)27(30)31)16-6-8-19(28)9-7-16/h1-11,13,20,22-23,28H,12,14H2/t20-,22+,23-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@@H]4C[C@H]([C@@H]3N=N2)C(=O)N4C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C21H20N4O5S/c1-13-7-9-15(10-8-13)31(28,29)25-19-17-11-16(18(19)22-23-25)20(26)24(17)21(27)30-12-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3/t16-,17+,18+,19-/m1/s1
SMILES: C/C=C/COC(=O)[C@@H]1[C@@H](NC(=O)NC1=C)C2=CC=C(C=C2)N(C)C
InChI: InChI=1S/C18H23N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h5-10,15-16H,2,11H2,1,3-4H3,(H2,19,20,23)/b6-5+/t15-,16-/m0/s1
SMILES: C/C=C(\C)/C(=O)N[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]4([C@H]3CC=C4[C@H](C)N(C)C)C
InChI: InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,11,15,18,20,22-25,31H,9-10,12-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,22-,23-,24+,25+,27+,28-/m0/s1
SMILES: CC1(C2=CC=CC=C2N([C@@]13C=C(C=C([C@@H]3C(=O)C4=CC=CS4)C5=CC=CC=C5)C6=CC=CS6)C)C
InChI: InChI=1S/C31H27NOS2/c1-30(2)24-13-7-8-14-25(24)32(3)31(30)20-22(26-15-9-17-34-26)19-23(21-11-5-4-6-12-21)28(31)29(33)27-16-10-18-35-27/h4-20,28H,1-3H3/t28-,31-/m1/s1
SMILES: CC1=CN(N=C1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCC(C(=O)N5C4)NC(=O)OC(C)(C)C)C(=O)O
InChI: InChI=1S/C37H46N6O8/c1-22-19-38-43(20-22)31-17-30(26-14-13-24(49-5)15-28(26)39-31)50-25-16-29-32(44)41-37(34(46)47)18-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)40-35(48)51-36(2,3)4/h9,11,13-15,17,19-20,23,25,27,29H,6-8,10,12,16,18,21H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b11-9-/t23-,25-,27?,29+,37-/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC=C(C7=CC=CC=C67)O)C8=CC=C(C=C8)Cl)NC9=CC=C(C=C9)F
InChI: InChI=1S/C42H37ClFN3O5/c43-24-12-10-23(11-13-24)42-34(39(50)47(41(42)52)45-26-16-14-25(44)15-17-26)22-33-31(37(42)30-20-21-35(48)29-9-5-4-8-28(29)30)18-19-32-36(33)40(51)46(38(32)49)27-6-2-1-3-7-27/h4-5,8-18,20-21,27,32-34,36-37,45,48H,1-3,6-7,19,22H2/t32-,33+,34-,36-,37-,42+/m0/s1
SMILES: C1=C(N(C2=NC=NC(=C21)N)C3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI: InChI=1S/C11H13BrN4O4/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
SMILES: CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H]([C@@H]1OC(=O)C=C(C)C)O)C(=C)C(=O)O4)(O3)C
InChI: InChI=1S/C20H24O6/c1-8(2)6-13(21)24-17-9(3)11-7-12-20(5,26-12)15(11)18-14(16(17)22)10(4)19(23)25-18/h6,12,14-18,22H,4,7H2,1-3,5H3/t12-,14-,15+,16-,17-,18+,20-/m1/s1
SMILES: C=C(C[C@H]1CCCC[C@H]1N=C(C2=CC=CC=C2)C3=CC=CC=C3)Br
InChI: InChI=1S/C22H24BrN/c1-17(23)16-20-14-8-9-15-21(20)24-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20-21H,1,8-9,14-16H2/t20-,21-/m1/s1
SMILES: CCC[C@H]1[C@@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)C)O)C
InChI: InChI=1S/C31H46O4/c1-7-9-24-20(4)30(34)35-28(24)16-18(2)25-13-14-26-22(10-8-15-31(25,26)6)11-12-23-17-27(32)21(5)29(33)19(23)3/h11-12,18,21,24-29,32-33H,3-4,7-10,13-17H2,1-2,5-6H3/b22-11+,23-12-/t18-,21+,24-,25-,26+,27-,28+,29-,31-/m1/s1
SMILES: CC1=NC(=CS1)/C=C(\C)/[C@H](C[C@H]2[C@@](O2)(C)CCC[C@H](C)[C@@H]([C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O)O)N=[N+]=[N-]
InChI: InChI=1S/C27H42N4O6S/c1-15(24(35)17(3)25(36)26(5,6)21(32)13-23(33)34)9-8-10-27(7)22(37-27)12-20(30-31-28)16(2)11-19-14-38-18(4)29-19/h11,14-15,17,20-22,24,32,35H,8-10,12-13H2,1-7H3,(H,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@@](CC3=CC4=C(C=C23)OCO4)(CO)O)CO)OC
InChI: InChI=1S/C21H24O7/c1-25-16-4-3-12(5-17(16)26-2)20-14-7-19-18(27-11-28-19)6-13(14)8-21(24,10-23)15(20)9-22/h3-7,15,20,22-24H,8-11H2,1-2H3/t15-,20+,21-/m1/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@@H]([C@H]3[C@@H]2C=CC3)C(C)C
InChI: InChI=1S/C17H22N2O3/c1-4-22-11-8-14-12-6-5-7-13(12)16(10(2)3)18-17(14)15(9-11)19(20)21/h5-6,8-10,12-13,16,18H,4,7H2,1-3H3/t12-,13+,16+/m0/s1
SMILES: COC1=CC(=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)[N+](=O)[O-])OC)O
InChI: InChI=1S/C34H26Cl2FN3O9/c1-48-24-13-20(41)14-25(49-2)27(24)28-21-10-11-22-26(30(43)38(29(22)42)18-4-3-5-19(12-18)40(46)47)23(21)15-33(35)31(44)39(32(45)34(28,33)36)17-8-6-16(37)7-9-17/h3-10,12-14,22-23,26,28,41H,11,15H2,1-2H3/t22-,23+,26-,28+,33+,34-/m0/s1
SMILES: CC1=NN(C(=NC1=O)N)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI: InChI=1S/C30H32N4O6/c1-19-28(36)32-29(31)34(33-19)27-17-25(35)26(40-27)18-39-30(20-7-5-4-6-8-20,21-9-13-23(37-2)14-10-21)22-11-15-24(38-3)16-12-22/h4-16,25-27,35H,17-18H2,1-3H3,(H2,31,32,36)/t25-,26+,27+/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)COC(=O)[C@H]2CC=CC[C@@H]2C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C29H27NO5/c1-34-24-18-16-21(17-19-24)27(31)20-35-29(33)26-15-9-8-14-25(26)28(32)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-13,16-19,25-26H,14-15,20H2,1H3/t25-,26-/m0/s1
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)S[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H19N3O8S/c16-1-4-6(18)8(20)10(22-4)15-3-13-12(14-15)24-11-9(21)7(19)5(2-17)23-11/h3-11,16-21H,1-2H2/t4-,5-,6-,7-,8-,9-,10-,11+/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=NN(C(=O)[C@@H]4[C@H]3C4)CCOC)O)C
InChI: InChI=1S/C20H23N3O5/c1-20(2)17(24)16(14-8-11(10-21)4-5-15(14)28-20)27-18-12-9-13(12)19(25)23(22-18)6-7-26-3/h4-5,8,12-13,16-17,24H,6-7,9H2,1-3H3/t12-,13+,16-,17+/m1/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)C=O)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)C=CC8=CC=C(C=C8)[N+](=O)[O-]
InChI: InChI=1S/C55H57N3O10/c1-3-30-66-55-51(57(35-41-16-11-15-39-13-4-5-18-45(39)41)52(62)27-22-37-20-23-42(24-21-37)58(63)64)34-49(56-65-2)47-32-40(14-6-8-28-59)46(19-7-9-29-60)53(54(47)55)48-33-44(25-26-50(48)68-55)67-43-17-10-12-38(31-43)36-61/h3-5,10-13,15-18,20-27,31-33,36,40,46,51,53-54,59-60H,1,6-9,14,19,28-30,34-35H2,2H3/t40-,46+,51-,53+,54+,55+/m0/s1
SMILES: CC(=O)[C@@]12C=CC(=O)C[C@@H]1C(=O)N(C3=CC=CC=C23)C
InChI: InChI=1S/C16H15NO3/c1-10(18)16-8-7-11(19)9-13(16)15(20)17(2)14-6-4-3-5-12(14)16/h3-8,13H,9H2,1-2H3/t13-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@@H](C4=CC=CC=C42)NC5=C(C3(C)C)C=C(C=C5)Cl
InChI: InChI=1S/C25H25ClN2O2S/c1-16-8-11-18(12-9-16)31(29,30)28-15-21-24(19-6-4-5-7-23(19)28)27-22-13-10-17(26)14-20(22)25(21,2)3/h4-14,21,24,27H,15H2,1-3H3/t21-,24-/m1/s1
SMILES: CC(C)(C)[C@@H]1CC2C34C15[C@H](C(=O)OC5OC3(C(=O)O2)[C@]6([C@@H](C(=O)OC6[C@@H]4O)O)O)OCC[18F]
InChI: InChI=1S/C21H25FO11/c1-17(2,3)7-6-8-19-9(23)11-20(28,10(24)13(25)31-11)21(19,15(27)30-8)33-16-18(7,19)12(14(26)32-16)29-5-4-22/h7-12,16,23-24,28H,4-6H2,1-3H3/t7-,8?,9-,10+,11?,12-,16?,18?,19?,20+,21?/m0/s1/i22-1
SMILES: CCSC1=[N+](C(=O)[C@H]([C@H](S1)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C25H22N2O2S2/c1-2-30-25-27(20-16-10-5-11-17-20)24(29)21(22(31-25)18-12-6-3-7-13-18)26-23(28)19-14-8-4-9-15-19/h3-17,21-22H,2H2,1H3/p+1/t21-,22+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)N=C2N([C@H]3[C@H](S2)C4=CC=CC5=C4C3=CC=C5)S(=O)(=O)C6=CC=CC=C6
InChI: InChI=1S/C26H18N2O3S2/c29-25(18-9-3-1-4-10-18)27-26-28(33(30,31)19-13-5-2-6-14-19)23-20-15-7-11-17-12-8-16-21(22(17)20)24(23)32-26/h1-16,23-24H/t23-,24-/m1/s1
SMILES: C1=C([C@H]2[C@@H]3[C@H]([C@@H]1S2=O)[S@](=O)C=C3Br)Br
InChI: InChI=1S/C8H6Br2O2S2/c9-3-1-5-8-6(7(3)14(5)12)4(10)2-13(8)11/h1-2,5-8H/t5-,6-,7+,8+,13-,14?/m1/s1
SMILES: CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-]
InChI: InChI=1S/C21H28N2O5S/c1-13-3-4-14(2)17(11-13)29(27,28)23-9-7-22(8-10-23)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h3-4,11,15-16,18-19H,5-10,12H2,1-2H3,(H,25,26)/p-1/t15-,16+,18+,19+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(=O)O)OC(=O)C3=CC=C(C=C3)C)OC(=O)C4=CC=C(C=C4)C)OC(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C40H38O12/c1-23-5-13-27(14-6-23)36(43)47-21-31-33(50-37(44)28-15-7-24(2)8-16-28)34(51-38(45)29-17-9-25(3)10-18-29)35(40(49-31)48-22-32(41)42)52-39(46)30-19-11-26(4)12-20-30/h5-20,31,33-35,40H,21-22H2,1-4H3,(H,41,42)/t31-,33-,34+,35-,40-/m1/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S[C@H]4[C@@H](C(=O)N4)CN=[N+]=[N-]
InChI: InChI=1S/C23H20N4OS/c24-27-25-16-20-21(28)26-22(20)29-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,22H,16H2,(H,26,28)/t20-,22+/m1/s1