EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC=CC=C2C(=O)NC3CCCC3
InChI: InChI=1S/C19H24N2O4/c1-12-10-15(12)19(24)25-11-17(22)21-16-9-5-4-8-14(16)18(23)20-13-6-2-3-7-13/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3,(H,20,23)(H,21,22)/t12-,15-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)O[C@@H](C)C(=O)NC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C22H22N2O3S/c1-13-11-17(13)22(26)27-14(2)21(25)23-16-9-7-15(8-10-16)12-20-24-18-5-3-4-6-19(18)28-20/h3-10,13-14,17H,11-12H2,1-2H3,(H,23,25)/t13-,14+,17+/m1/s1
SMILES: C1[C@H]2[C@H]([C@@H]([C@H]([C@@H]2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)NO1
InChI: InChI=1S/C27H23NO7/c29-25(17-10-4-1-5-11-17)33-22-20-16-32-28-21(20)23(34-26(30)18-12-6-2-7-13-18)24(22)35-27(31)19-14-8-3-9-15-19/h1-15,20-24,28H,16H2/t20-,21+,22+,23-,24-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@]1(CN([C@@]2(C3)C#N)NC(=O)C4=CC=C(C=C4)Cl)C
InChI: InChI=1S/C18H20ClN3O/c1-16-11-22(21-15(23)12-3-5-14(19)6-4-12)18(10-20)9-13(16)7-8-17(16,18)2/h3-6,13H,7-9,11H2,1-2H3,(H,21,23)/t13-,16+,17-,18+/m1/s1
SMILES: CNCC(=O)NCCSCC1=C(C=CN=C1)SC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O)/C4=CSC(=N4)N)SC2)C(=O)O
InChI: InChI=1S/C23H26N8O6S4/c1-25-7-15(32)27-4-5-38-8-11-6-26-3-2-13(11)41-14-10-39-21-17(20(34)31(21)18(14)22(35)36)29-19(33)16(30-37)12-9-40-23(24)28-12/h2-3,6,9,17,21,25,37H,4-5,7-8,10H2,1H3,(H2,24,28)(H,27,32)(H,29,33)(H,35,36)/b30-16-/t17-,21-/m1/s1
SMILES: CC1=CC=C(C=C1)CC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](S3)CO)O)O)O
InChI: InChI=1S/C20H24O5S/c1-12-6-8-13(9-7-12)10-14-4-2-3-5-15(14)25-20-19(24)18(23)17(22)16(11-21)26-20/h2-9,16-24H,10-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
SMILES: CCCCCCCCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI: InChI=1S/C20H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16-,17-,18-,20-/m0/s1
SMILES: CC(C)CONC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C14H20N6O5/c1-6(2)3-24-19-13(23)10-8(21)9(22)14(25-10)20-5-18-7-11(15)16-4-17-12(7)20/h4-6,8-10,14,21-22H,3H2,1-2H3,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2C#N
InChI: InChI=1S/C19H24N2O4/c1-13-7-3-5-9-16(13)21-19(23)14(2)25-18(22)12-24-17-10-6-4-8-15(17)11-20/h4,6,8,10,13-14,16H,3,5,7,9,12H2,1-2H3,(H,21,23)/t13-,14-,16+/m1/s1
SMILES: C1[C@@H]([C@@H]1C(=O)OC2=CC=CC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C20H16O2/c21-20(18-13-17(18)15-7-2-1-3-8-15)22-19-12-6-10-14-9-4-5-11-16(14)19/h1-12,17-18H,13H2/t17-,18-/m1/s1
SMILES: C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@H]([C@]34C[C@H](C(=O)O4)C)OC
InChI: InChI=1S/C19H29NO5/c1-11-9-14(24-17(11)21)13-6-7-15-19(10-12(2)18(22)25-19)16(23-3)5-4-8-20(13)15/h11-16H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,16+,19-/m0/s1
SMILES: CC1=CC2=C3C(=C1)[C@H]4C=CC[C@@H]4[C@@H](N3C[C@@H]5[C@@H]2C=CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C25H24N2O2/c1-15-12-22-19-5-2-4-17(19)14-26-24(16-8-10-18(11-9-16)27(28)29)21-7-3-6-20(21)23(13-15)25(22)26/h2-3,5-6,8-13,17,19-21,24H,4,7,14H2,1H3/t17-,19+,20+,21+,24+/m1/s1
SMILES: C1CCCN2C(=NC3=C(C2=O)C=CC(=C3)C(=O)N4CCC[C@H]5[C@H]4CCCC5)CC1
InChI: InChI=1S/C24H31N3O2/c28-23(26-15-7-9-17-8-4-5-10-21(17)26)18-12-13-19-20(16-18)25-22-11-3-1-2-6-14-27(22)24(19)29/h12-13,16-17,21H,1-11,14-15H2/t17-,21+/m0/s1
SMILES: CCC1=C2/C=C\3/C(=C4C(=O)[C@@H](C(=C4N3)C5[C@H]([C@@H](/C(=C/C6=C(C(=C(N6)/C=C(/[C@@H]1C)\N2)C(=O)C)C)/N5)C)CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)OC)C
InChI: InChI=1S/C55H80N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-35,40,51-52,56-59H,13-26H2,1-12H3/b41-29-,42-27-,44-28-/t31-,32+,33?,34+,35-,40-,51+,52?/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)C=C)C(=O)OC
InChI: InChI=1S/C18H23NO2/c1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3/h4-8,14-17H,1,9-11H2,2-3H3/t14-,15+,16+,17-/m0/s1
SMILES: C1C[C@H]2[C@@H]3CCC[N+]4([C@@H]3[C@H](CCC4)CN2C(=O)C1)[O-]
InChI: InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@]([C@@H]2C(=O)N3[C@H]4CO[C@H](O[C@H]4[C@H]5[C@@H]3CO[C@H](O5)C6=CC=CC=C6)C7=CC=CC=C7)(C8=CC=CC=C8)O
InChI: InChI=1S/C38H38N2O8S/c1-25-17-19-29(20-18-25)49(43,44)39-22-21-38(42,28-15-9-4-10-16-28)34(39)35(41)40-30-23-45-36(26-11-5-2-6-12-26)47-32(30)33-31(40)24-46-37(48-33)27-13-7-3-8-14-27/h2-20,30-34,36-37,42H,21-24H2,1H3/t30-,31-,32+,33+,34-,36+,37+,38+/m0/s1
SMILES: CC1=CC2=C(C=CC(=C2C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O
InChI: InChI=1S/C33H34O15/c1-11-7-13-14(34)5-6-19(23(13)28(41)22(11)21-12(2)8-17(37)24-15(35)3-4-16(36)25(21)24)47-33-31(44)29(42)27(40)20(48-33)10-46-32-30(43)26(39)18(38)9-45-32/h3-8,18,20,26-27,29-34,37-44H,9-10H2,1-2H3/t18-,20-,26+,27-,29+,30-,31-,32+,33-/m1/s1
SMILES: C[C@]12CCC(=O)[C@]([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@H](C4)C(=O)O)(C)CO
InChI: InChI=1S/C20H30O4/c1-18-7-6-16(22)19(2,11-21)14(18)5-8-20-9-12(3-4-15(18)20)13(10-20)17(23)24/h12-15,21H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14-,15-,18+,19-,20+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=CC=CC=C1OC)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H24N2O6/c1-12(22-18(24)13-7-3-4-8-14(13)19(22)25)20(26)28-11-17(23)21-15-9-5-6-10-16(15)27-2/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,21,23)/t12-,13-,14+/m0/s1
SMILES: CN1C[C@H]([C@]2([C@]13C4=CC=CC=C4NC3=O)CCCCC2=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C23H23ClN2O2/c1-26-14-18(15-9-11-16(24)12-10-15)22(13-5-4-8-20(22)27)23(26)17-6-2-3-7-19(17)25-21(23)28/h2-3,6-7,9-12,18H,4-5,8,13-14H2,1H3,(H,25,28)/t18-,22+,23+/m0/s1
SMILES: CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
InChI: InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
SMILES: CC(=O)NC[C@H]1[C@@H](C[C@@H]([C@H]1N(C)C(=O)OC(C)(C)C)C(=O)O)C(=O)OC
InChI: InChI=1S/C17H28N2O7/c1-9(20)18-8-12-10(15(23)25-6)7-11(14(21)22)13(12)19(5)16(24)26-17(2,3)4/h10-13H,7-8H2,1-6H3,(H,18,20)(H,21,22)/t10-,11+,12+,13-/m1/s1
SMILES: CC1=C([C@@H]([C@H]2C(=N1)C[C@@H](CC2=O)C3=CC=C(C=C3)OC)C4=CC5=C(C=C4)OCO5)C#N
InChI: InChI=1S/C25H22N2O4/c1-14-19(12-26)24(16-5-8-22-23(11-16)31-13-30-22)25-20(27-14)9-17(10-21(25)28)15-3-6-18(29-2)7-4-15/h3-8,11,17,24-25H,9-10,13H2,1-2H3/t17-,24-,25-/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=CC4=C(C=CN=C43)C5=CC=CC=C5)C(=O)O
InChI: InChI=1S/C24H20N2O3/c27-23(20-15-9-10-16(13-15)21(20)24(28)29)26-19-8-4-7-18-17(11-12-25-22(18)19)14-5-2-1-3-6-14/h1-12,15-16,20-21H,13H2,(H,26,27)(H,28,29)/t15-,16+,20-,21+/m1/s1
SMILES: CC(C)OC(=O)[C@H]1[C@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OC(C)C)C2=CC=C(C=C2)N(C)C
InChI: InChI=1S/C23H33NO6/c1-13(2)29-21(26)19-17(25)12-23(5,28)20(22(27)30-14(3)4)18(19)15-8-10-16(11-9-15)24(6)7/h8-11,13-14,18-20,28H,12H2,1-7H3/t18-,19-,20-,23+/m1/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)F)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C39H36ClF2N3O5/c1-39-28(36(48)45(38(39)50)24-8-11-30(41)29(40)18-24)19-27-25(34(39)22-7-12-32(46)31(42)17-22)9-10-26-33(27)37(49)44(35(26)47)23-13-15-43(16-14-23)20-21-5-3-2-4-6-21/h2-9,11-12,17-18,23,26-28,33-34,46H,10,13-16,19-20H2,1H3/t26-,27+,28-,33-,34-,39+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCC3=CC(=CC=C3)OC
InChI: InChI=1S/C21H27N3O6/c1-14-6-3-4-9-21(14)19(27)24(20(28)23-21)12-18(26)30-13-17(25)22-11-15-7-5-8-16(10-15)29-2/h5,7-8,10,14H,3-4,6,9,11-13H2,1-2H3,(H,22,25)(H,23,28)/t14-,21-/m1/s1
SMILES: CCOC1=NC2=C(C=CC=C2OC)C(=C1)O[C@@H]3C[C@@H](N(C3)C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5
InChI: InChI=1S/C38H53N5O9S/c1-10-22-20-38(22,35(47)42-53(48,49)24-15-16-24)41-33(45)27-17-23(21-43(27)34(46)26(36(3,4)5)18-30(44)40-37(6,7)8)52-29-19-31(51-11-2)39-32-25(29)13-12-14-28(32)50-9/h10,12-14,19,22-24,26-27H,1,11,15-18,20-21H2,2-9H3,(H,40,44)(H,41,45)(H,42,47)/t22-,23-,26-,27-,38-/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)N[C@@H](CC5=CC=CC=C5)C(=O)OC)CSCCO
InChI: InChI=1S/C39H44N2O7S/c1-26-35(25-49-20-19-42)47-38(48-36(26)31-13-11-28(24-43)12-14-31)32-17-15-30(16-18-32)33-10-6-9-29(21-33)23-40-39(45)41-34(37(44)46-2)22-27-7-4-3-5-8-27/h3-18,21,26,34-36,38,42-43H,19-20,22-25H2,1-2H3,(H2,40,41,45)/t26-,34+,35+,36+,38+/m1/s1
SMILES: C[Si](C)(C[C@H]1C[C@@H]1[Si](C)(C)C2(CC2)SC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H32SSi2/c1-25(2,21-13-9-6-10-14-21)18-19-17-22(19)26(3,4)23(15-16-23)24-20-11-7-5-8-12-20/h5-14,19,22H,15-18H2,1-4H3/t19-,22+/m1/s1
SMILES: C[C@@]12CC[C@@H](C=C1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C)O
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14+,15-,16+,18+,19-/m0/s1
SMILES: CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3(CCCCC3)C)NC(=O)[C@H](C4(CCCCC4)C)NC(=O)C5=NC=CN=C5
InChI: InChI=1S/C40H59N7O6/c1-7-15-26(30(48)35(51)43-20-8-2)44-34(50)29-28-25(38(28,3)4)24-47(29)37(53)32(40(6)18-13-10-14-19-40)46-36(52)31(39(5)16-11-9-12-17-39)45-33(49)27-23-41-21-22-42-27/h8,21-23,25-26,28-29,31-32H,2,7,9-20,24H2,1,3-6H3,(H,43,51)(H,44,50)(H,45,49)(H,46,52)/t25-,26-,28-,29-,31+,32+/m0/s1
SMILES: C[C@H](CCCC(C)C)[NH2+]C[C@H]1[C@H]2C[C@H]3C(=C)CCC[C@]3(C[C@@H]2OC1=O)C
InChI: InChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h15,17-21,24H,3,6-14H2,1-2,4-5H3/p+1/t17-,18-,19+,20+,21+,23+/m1/s1
SMILES: C[C@@H]1[C@@H](CCO[C@]12[C@H]([C@@H](CCO2)O[Si](C)(C)C(C)(C)C)C)O
InChI: InChI=1S/C17H34O4Si/c1-12-14(18)8-10-19-17(12)13(2)15(9-11-20-17)21-22(6,7)16(3,4)5/h12-15,18H,8-11H2,1-7H3/t12-,13+,14-,15-,17-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@]3(C(=NC4([C@@]3(C5=C(N2)CCC5)C#N)OCCO4)N)C#N
InChI: InChI=1S/C21H21N5O3/c1-27-14-7-5-13(6-8-14)17-19(11-22)18(24)26-21(28-9-10-29-21)20(19,12-23)15-3-2-4-16(15)25-17/h5-8,17,25H,2-4,9-10H2,1H3,(H2,24,26)/t17-,19-,20-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)C(=C)[C@H]1[C@@H](OCC1=C)C2=CC=CC=C2
InChI: InChI=1S/C19H28OSi/c1-14-13-20-18(16-11-9-8-10-12-16)17(14)15(2)21(6,7)19(3,4)5/h8-12,17-18H,1-2,13H2,3-7H3/t17-,18-/m0/s1
SMILES: CC1(C(=O)C(C12[C@]([C@](CS2)(C#N)C(F)(F)F)(C#N)C(F)(F)F)(C)C)C
InChI: InChI=1S/C15H14F6N2OS/c1-9(2)8(24)10(3,4)13(9)12(6-23,15(19,20)21)11(5-22,7-25-13)14(16,17)18/h7H2,1-4H3/t11-,12-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@](N[C@H]2C3=CC=CC=C3)(CC4=CC=CC=C4)C(=O)OC)C5=CC=CC=C5
InChI: InChI=1S/C31H30N2O4S/c1-23-18-20-27(21-19-23)38(35,36)33-28(25-14-8-4-9-15-25)31(30(34)37-2,22-24-12-6-3-7-13-24)32-29(33)26-16-10-5-11-17-26/h3-21,28-29,32H,22H2,1-2H3/t28-,29+,31-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(C=C[C@]34C)O
InChI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,13-16,20H,5-6,8,10H2,1-2H3/t13?,14-,15-,16-,18-,19-/m0/s1
SMILES: COC1=CC=CC(=C1O)[C@H]2C(=CC[C@@]3([C@]2(C(=O)N(C3=O)C4=CC=C(C=C4)F)Cl)Cl)C=C
InChI: InChI=1S/C23H18Cl2FNO4/c1-3-13-11-12-22(24)20(29)27(15-9-7-14(26)8-10-15)21(30)23(22,25)18(13)16-5-4-6-17(31-2)19(16)28/h3-11,18,28H,1,12H2,2H3/t18-,22-,23+/m1/s1
SMILES: CC(=O)OC[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI: InChI=1S/C25H34O5/c1-15(26)29-14-23(30-16(2)27)22-8-7-20-19-6-5-17-13-18(28)9-11-24(17,3)21(19)10-12-25(20,22)4/h5-6,13,19-23H,7-12,14H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1
SMILES: CC(C)CCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C18H24N2O4S2/c1-12(2)5-8-25-18-19-14-10-26(21,22)11-15(14)20(18)13-3-4-16-17(9-13)24-7-6-23-16/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
SMILES: CCCCCCCC(=O)N([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C3CCCCCC3
InChI: InChI=1S/C32H49IN2O7/c1-3-4-5-6-11-14-29(38)35(24-12-9-7-8-10-13-24)26-19-23(32(40)34-15-16-36)20-27(30(26)39)42-31-25(33)17-22(21-37)18-28(31)41-2/h17-18,20,24,26-27,30,36-37,39H,3-16,19,21H2,1-2H3,(H,34,40)/t26-,27+,30+/m1/s1
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)CC5=CC=CC=C5)C(=O)NC4=O)C(=O)N2
InChI: InChI=1S/C21H19N3O3/c1-11-6-5-9-13-17(11)22-20(27)21(13)16-15(18(25)23-19(16)26)14(24-21)10-12-7-3-2-4-8-12/h2-9,14-16,24H,10H2,1H3,(H,22,27)(H,23,25,26)/t14-,15+,16-,21-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=CCC7=CC=CC=C7O)OC(O5)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C52H57N3O11/c1-50(2,3)63-42(58)28-27-38(32-56)53-47(59)39-21-13-29-54(39)49(61)51-30-41-43-44(65-52(64-43,36-17-6-4-7-18-36)37-19-8-5-9-20-37)46(51)66-55(45(51)48(60)62-41)31-34-25-23-33(24-26-34)14-12-16-35-15-10-11-22-40(35)57/h4-12,14-15,17-20,22-26,38-39,41,43-46,56-57H,13,16,21,27-32H2,1-3H3,(H,53,59)/t38-,39+,41+,43-,44-,45-,46+,51-/m0/s1
SMILES: C1[C@@H]([C@@H]1C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3C(F)(F)F)C4=CC(=CC=C4)C(=N)N
InChI: InChI=1S/C24H20F3N3O/c25-24(26,27)21-7-2-1-6-18(21)14-8-10-17(11-9-14)30-23(31)20-13-19(20)15-4-3-5-16(12-15)22(28)29/h1-12,19-20H,13H2,(H3,28,29)(H,30,31)/t19-,20-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)O/N=C(\C3=CC=C(C=C3)[N+](=O)[O-])/N
InChI: InChI=1S/C18H18N4O6/c19-16(11-5-7-12(8-6-11)22(26)27)20-28-15(23)9-10-21-17(24)13-3-1-2-4-14(13)18(21)25/h1-2,5-8,13-14H,3-4,9-10H2,(H2,19,20)/t13-,14-/m0/s1
SMILES: CC(=CC[C@@H](/C(=C/C=C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)CO)O)C)C)/C)/C)O)C
InChI: InChI=1S/C30H46O4/c1-19(2)11-12-22(32)20(3)9-8-10-21(4)27-23(33)17-25-28(5)16-14-26(34)30(7,18-31)24(28)13-15-29(25,27)6/h8-11,22,24-26,31-32,34H,12-18H2,1-7H3/b10-8+,20-9+,27-21+/t22-,24+,25-,26+,28-,29-,30+/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OCCCCC2=CN(N=N2)C3=CC=C(C=C3)C4=NN=C(O4)C5=CC=C(C=C5)N6C=C(N=N6)CCCCO[C@@H]7[C@H](C[C@H]([C@@H]([C@H]7O)O)N)N)O)O)N
InChI: InChI=1S/C38H52N12O7/c39-27-17-29(41)35(33(53)31(27)51)55-15-3-1-5-23-19-49(47-43-23)25-11-7-21(8-12-25)37-45-46-38(57-37)22-9-13-26(14-10-22)50-20-24(44-48-50)6-2-4-16-56-36-30(42)18-28(40)32(52)34(36)54/h7-14,19-20,27-36,51-54H,1-6,15-18,39-42H2/t27-,28-,29+,30+,31+,32+,33-,34-,35-,36-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/C3=NC4=CC=CC=C4O3
InChI: InChI=1S/C19H22N2O2/c22-19(21-13-5-7-14-6-1-3-9-16(14)21)12-11-18-20-15-8-2-4-10-17(15)23-18/h2,4,8,10-12,14,16H,1,3,5-7,9,13H2/b12-11+/t14-,16-/m0/s1
SMILES: B1(O[C@]23CCC(=C)[C@H]([C@]24[C@]5([C@]6(C(=C(C)C)[C@H]([C@]5([C@]3(C[C@@]6(O4)O)C)O1)OC(=O)C7=CC=CN7)C)O)O)CC
InChI: InChI=1S/C27H34BNO8/c1-7-28-36-23-11-10-15(4)18(30)25(23)27(33)22(6)17(14(2)3)19(34-20(31)16-9-8-12-29-16)26(27,37-28)21(23,5)13-24(22,32)35-25/h8-9,12,18-19,29-30,32-33H,4,7,10-11,13H2,1-3,5-6H3/t18-,19-,21+,22+,23+,24+,25-,26-,27+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)N3CCCC3=O
InChI: InChI=1S/C21H28N2O4/c1-14-7-3-4-10-18(14)22-20(25)15(2)27-21(26)16-8-5-9-17(13-16)23-12-6-11-19(23)24/h5,8-9,13-15,18H,3-4,6-7,10-12H2,1-2H3,(H,22,25)/t14-,15-,18+/m1/s1
SMILES: C1[C@@H]([C@H](CN(CC(CO[C@H]([C@@H](OCC(CN1CC2=CC=CC=C2)O)COCC3=CC=CC=C3)COCC4=CC=CC=C4)O)CC5=CC=CC=C5)O)O
InChI: InChI=1S/C42H54N2O8/c45-37-23-43(21-33-13-5-1-6-14-33)25-39(47)40(48)26-44(22-34-15-7-2-8-16-34)24-38(46)30-52-42(32-50-28-36-19-11-4-12-20-36)41(51-29-37)31-49-27-35-17-9-3-10-18-35/h1-20,37-42,45-48H,21-32H2/t37?,38?,39-,40-,41-,42-/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+/t27-,31+/m1/s1
SMILES: CCCOC(=O)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C11H20O8/c1-2-3-17-7(13)5-18-11-10(16)9(15)8(14)6(4-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC2=CC=CC(=C2)C(=O)C
InChI: InChI=1S/C18H25NO3/c1-12-6-4-9-17(13(12)2)19-18(21)11-22-16-8-5-7-15(10-16)14(3)20/h5,7-8,10,12-13,17H,4,6,9,11H2,1-3H3,(H,19,21)/t12-,13+,17-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCCC[C@@H]2N[C@H](C)C3=CC=CC=C3
InChI: InChI=1S/C21H28N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21-11-7-6-10-20(21)22-17(2)18-8-4-3-5-9-18/h3-5,8-9,12-15,17,20-23H,6-7,10-11H2,1-2H3/t17-,20+,21+/m1/s1
SMILES: C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)C)OC)C)C)OC(=O)C=C(C)C
InChI: InChI=1S/C31H38O9/c1-14(2)10-21(32)38-19-12-16(5)18-13-20-31(8)23(26(29(36)39-20)40-22(33)11-15(3)4)17(6)25(37-9)24(34)27(31)30(18,7)28(19)35/h10-12,16,18,20,23,26-27H,13H2,1-9H3/t16-,18+,20-,23-,26-,27-,30+,31+/m1/s1
SMILES: CC1=C(C=C(C=C1)OCC2=NN(C(=S)N2C)[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)C
InChI: InChI=1S/C18H21N3O4S/c1-10-4-5-12(6-11(10)2)23-9-16-19-21(18(26)20(16)3)13-7-14(22)17-24-8-15(13)25-17/h4-6,13,15,17H,7-9H2,1-3H3/t13-,15+,17+/m0/s1
SMILES: C1[C@H]([C@@H](C2=CC=CC=C21)NC(=O)C[C@H](C(=O)N)N)NC(=O)C3=CC4=C(N3)C(=C(S4)Cl)Cl
InChI: InChI=1S/C20H19Cl2N5O3S/c21-15-17-13(31-18(15)22)7-12(25-17)20(30)26-11-5-8-3-1-2-4-9(8)16(11)27-14(28)6-10(23)19(24)29/h1-4,7,10-11,16,25H,5-6,23H2,(H2,24,29)(H,26,30)(H,27,28)/t10-,11-,16-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18+,20-,21-/m0/s1
SMILES: CC1=C(C(CC(C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33?,34-,39+,40-/m0/s1
SMILES: CCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NCCC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI: InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1
SMILES: C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)NCCCCNC(=O)[C@H]6[C@H](CC[C@@H]7[C@@H]6C[C@H]8C9=C(CCN8C7)C1=CC=CC=C1N9)O)O
InChI: InChI=1S/C44H56N6O4/c51-37-13-11-25-23-49-19-15-29-27-7-1-3-9-33(27)47-41(29)35(49)21-31(25)39(37)43(53)45-17-5-6-18-46-44(54)40-32-22-36-42-30(28-8-2-4-10-34(28)48-42)16-20-50(36)24-26(32)12-14-38(40)52/h1-4,7-10,25-26,31-32,35-40,47-48,51-52H,5-6,11-24H2,(H,45,53)(H,46,54)/t25-,26-,31-,32-,35-,36-,37-,38-,39+,40+/m0/s1
SMILES: CC1=CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C)C)C
InChI: InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
SMILES: CCCC[C@@H]1C=C([C@@]2([C@H]3C=C4CCCC[C@]4([C@@]2([C@@H]1O)CO[Si](C)(C)C(C)(C)C)O3)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C33H60O4Si2/c1-13-14-17-25-20-24(2)31(22-35-38(9,10)29(3,4)5)27-21-26-18-15-16-19-33(26,37-27)32(31,28(25)34)23-36-39(11,12)30(6,7)8/h20-21,25,27-28,34H,13-19,22-23H2,1-12H3/t25-,27-,28-,31-,32-,33+/m1/s1
SMILES: C[C@H]1[C@H]\2C[C@@H](C1(C)C)[C@@H](/C2=N/O)C[N+](C)(C)C
InChI: InChI=1S/C14H26N2O/c1-9-10-7-12(14(9,2)3)11(13(10)15-17)8-16(4,5)6/h9-12H,7-8H2,1-6H3/p+1/b15-13+/t9-,10+,11-,12+/m0/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8CCN(CC8)CC9=CC=CC=C9
InChI: InChI=1S/C45H40Cl2F3N5O6/c1-61-29-11-14-36(56)33(20-29)38-30-12-13-31-37(42(59)54(40(31)57)28-15-17-53(18-16-28)23-24-5-3-2-4-6-24)32(30)21-34-41(58)55(43(60)44(34,38)25-7-9-27(46)10-8-25)52-39-35(47)19-26(22-51-39)45(48,49)50/h2-12,14,19-20,22,28,31-32,34,37-38,56H,13,15-18,21,23H2,1H3,(H,51,52)/t31-,32+,34-,37-,38+,44+/m0/s1
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCCOCCNC(=O)CN(CCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CC6=C(C(=C(C(=C6F)F)N=[N+]=[N-])F)F
InChI: InChI=1S/C44H51ClF5N11O8S/c1-65-32-19-26-30(54-24-55-43(26)56-29-7-6-25(45)18-28(29)46)20-33(32)69-17-16-67-12-9-53-36(63)22-61(21-27-37(47)39(49)42(59-60-51)40(50)38(27)48)10-13-68-15-14-66-11-8-52-35(62)5-3-2-4-34-41-31(23-70-34)57-44(64)58-41/h6-7,18-20,24,31,34,41H,2-5,8-17,21-23H2,1H3,(H,52,62)(H,53,63)(H,54,55,56)(H2,57,58,64)/t31-,34-,41-/m0/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)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7[C@@H]8CCCC[C@@H]8CC[C@@H]7C(=O)NC(C)(C)C
InChI: InChI=1S/C56H68N4O7S/c1-37-18-29-47(30-19-37)68(64,65)59-48(33-39-12-7-6-8-13-39)53(62)57-34-41-14-11-16-46(32-41)42-24-26-45(27-25-42)55-66-51(38(2)52(67-55)44-22-20-40(36-61)21-23-44)35-60-49-17-10-9-15-43(49)28-31-50(60)54(63)58-56(3,4)5/h6-8,11-14,16,18-27,29-30,32,38,43,48-52,55,59,61H,9-10,15,17,28,31,33-36H2,1-5H3,(H,57,62)(H,58,63)/t38-,43+,48+,49+,50+,51+,52+,55+/m0/s1
SMILES: C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI: InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3/b20-9+/t21-,22-,23-,25+,28-,29-,30+/m1/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=C(C=C(C=C5)OCC6=CC=CC=C6)O)C(=O)N(C4=O)C7=CC=C(C=C7)[N+](=O)[O-])Cl
InChI: InChI=1S/C34H27Cl2N3O8/c1-37-31(43)33(35)16-25-22(13-14-24-27(25)30(42)38(29(24)41)19-7-9-20(10-8-19)39(45)46)28(34(33,36)32(37)44)23-12-11-21(15-26(23)40)47-17-18-5-3-2-4-6-18/h2-13,15,24-25,27-28,40H,14,16-17H2,1H3/t24-,25+,27-,28+,33+,34-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1O)C)C3=CCOC3=O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C
InChI: InChI=1S/C29H36O8/c1-15-18-8-9-19(17-11-13-36-26(17)34)29(18,6)25(33)24(37-16(2)30)23(15)28(5)12-10-21(31)27(3,4)20(28)14-22(32)35-7/h8,10-12,19-20,23-25,33H,1,9,13-14H2,2-7H3/t19-,20-,23+,24+,25-,28-,29+/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)[C@H]2C[C@@H]3C[C@H]2C=C3)C
InChI: InChI=1S/C14H18O4/c1-14(2)7-17-13(16)11(14)18-12(15)10-6-8-3-4-9(10)5-8/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11-/m0/s1
SMILES: CCCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=C(C(=CC=C3)Cl)C
InChI: InChI=1S/C16H19ClN2O3S2/c1-3-5-15(20)18-16-19(12-7-4-6-11(17)10(12)2)13-8-24(21,22)9-14(13)23-16/h4,6-7,13-14H,3,5,8-9H2,1-2H3/t13-,14-/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=C(C=CC=C5OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)Cl
InChI: InChI=1S/C35H28Cl2N2O7/c1-38-32(44)34(36)17-23-21(28(35(34,37)33(38)45)27-24(40)9-6-10-25(27)46-2)15-16-22-26(23)31(43)39(30(22)42)20-13-11-19(12-14-20)29(41)18-7-4-3-5-8-18/h3-15,22-23,26,28,40H,16-17H2,1-2H3/t22-,23+,26-,28+,34+,35-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCC(N)[P+](=O)O)O)O)N
InChI: InChI=1S/C13H19N6O5PS/c14-7(25(22)23)1-2-26-3-6-9(20)10(21)13(24-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-7,9-10,13,20-21H,1-3,14H2,(H2-,15,16,17,22,23)/p+1/t6-,7?,9-,10-,13-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H23N3O4S/c21-20(22)15-3-5-16(6-4-15)25(23,24)19-9-7-18(8-10-19)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14+,17+/m1/s1
SMILES: C1[C@H]([C@H]2[C@@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
InChI: InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O1)OC(=O)C(C)(C)C)OCC=C)COC(=O)C(C)(C)C)C
InChI: InChI=1S/C22H36O8/c1-10-11-25-17-16(28-19(24)21(5,6)7)15-14(29-22(8,9)30-15)13(27-17)12-26-18(23)20(2,3)4/h10,13-17H,1,11-12H2,2-9H3/t13-,14-,15+,16-,17+/m1/s1
SMILES: CC(=CCC/C(=C/CC/C(=C/C[C@@]12[C@@H](O1)C(=O)C(=CC2=O)COC(=O)C)/C)/C)C
InChI: InChI=1S/C24H32O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(26)14-20(15-28-19(5)25)22(27)23(24)29-24/h8,10,12,14,23H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t23-,24+/m0/s1
SMILES: COC1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=O)[C@@H]4[C@H](CCN4C3=O)SCC5=CC=CO5
InChI: InChI=1S/C24H22N2O4S/c1-29-17-7-4-15(5-8-17)16-6-9-20-19(13-16)24(28)26-11-10-21(22(26)23(27)25-20)31-14-18-3-2-12-30-18/h2-9,12-13,21-22H,10-11,14H2,1H3,(H,25,27)/t21-,22-/m0/s1