EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=C(C=C1)C[C@@]2([C@@H]3[C@@H](CC4=C3C=C(N4CC5=CC(=C(C=C5)Cl)C(F)(F)F)C(=O)N6CCCC6)CN2C(=O)C7=CC=CC=C7)C(=O)OC
InChI: InChI=1S/C39H37ClF3N3O5/c1-50-28-13-10-24(11-14-28)21-38(37(49)51-2)34-27(23-46(38)35(47)26-8-4-3-5-9-26)19-32-29(34)20-33(36(48)44-16-6-7-17-44)45(32)22-25-12-15-31(40)30(18-25)39(41,42)43/h3-5,8-15,18,20,27,34H,6-7,16-17,19,21-23H2,1-2H3/t27-,34+,38+/m0/s1
SMILES: CC(C)N1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Br)Cl)F)OC
InChI: InChI=1S/C26H29BrClFN4O2/c1-14(2)33-10-16-6-15(7-17(16)11-33)12-35-23-9-21-18(8-22(23)34-3)26(31-13-30-21)32-20-5-4-19(27)24(28)25(20)29/h4-5,8-9,13-17H,6-7,10-12H2,1-3H3,(H,30,31,32)/t15?,16-,17+
SMILES: CC[Si](CC)(CC)O[C@H]([C@H](C)COCC1=CC=CC=C1)[C@@H](C)[C@H]([C@@H](C)[C@H]2[C@@H](O2)CO)O[Si](CC)(CC)CC
InChI: InChI=1S/C31H58O5Si2/c1-10-37(11-2,12-3)35-29(24(7)22-33-23-27-19-17-16-18-20-27)25(8)30(26(9)31-28(21-32)34-31)36-38(13-4,14-5)15-6/h16-20,24-26,28-32H,10-15,21-23H2,1-9H3/t24-,25-,26-,28+,29-,30-,31+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=NC3=CC=CC=C3C=C2
InChI: InChI=1S/C20H24N2O3/c1-13-7-3-5-9-16(13)22-19(23)14(2)25-20(24)18-12-11-15-8-4-6-10-17(15)21-18/h4,6,8,10-14,16H,3,5,7,9H2,1-2H3,(H,22,23)/t13-,14+,16+/m0/s1
SMILES: COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)C(=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)OCC5=CC=CC=C5
InChI: InChI=1S/C34H32O7/c1-37-31-18-25(13-15-29(31)39-20-23-9-5-3-6-10-23)17-27-28(22-41-34(27)36)33(35)26-14-16-30(32(19-26)38-2)40-21-24-11-7-4-8-12-24/h3-16,18-19,27-28H,17,20-22H2,1-2H3/t27-,28+/m1/s1
SMILES: C1=CN(C2=NC=NC(=C21)N)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)OCC(=O)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H22N2O6/c23-16(21-18(25)13-6-2-1-3-7-13)12-28-17(24)10-11-22-19(26)14-8-4-5-9-15(14)20(22)27/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,23,25)/t14-,15-/m0/s1
SMILES: CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CN=[N+]=[N-])C
InChI: InChI=1S/C12H19N3O5/c1-10(2)17-7-5-16-12(6-14-15-13)9(8(7)18-10)19-11(3,4)20-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI: InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3/b8-7+/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
SMILES: COC1=CC=CC=C1CN2C(=O)[C@H]3[C@@H](N[C@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CC6=CNC7=CC=CC=C76
InChI: InChI=1S/C30H26N4O4/c1-38-24-13-7-2-8-17(24)16-34-27(35)25-23(14-18-15-31-21-11-5-3-9-19(18)21)33-30(26(25)28(34)36)20-10-4-6-12-22(20)32-29(30)37/h2-13,15,23,25-26,31,33H,14,16H2,1H3,(H,32,37)/t23-,25-,26-,30-/m0/s1
SMILES: C[N+]1=NN(C=C1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]
InChI: InChI=1S/C17H18N8O5S2/c1-23-3-4-24(22-23)5-8-6-31-15-11(14(27)25(15)12(8)16(28)29)20-13(26)10(21-30-2)9-7-32-17(18)19-9/h3-4,7,11,15H,5-6H2,1-2H3,(H3-,18,19,20,26,28,29)/b21-10-/t11-,15-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C23H28O12/c1-30-11-4-2-10(3-5-11)20(29)33-18-12-6-7-31-21(14(12)23(9-25)19(18)35-23)34-22-17(28)16(27)15(26)13(8-24)32-22/h2-7,12-19,21-22,24-28H,8-9H2,1H3/t12-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C20H24N2O10/c23-8-13-16(27)17(28)18(29)20(31-13)32-19(30)12(6-15(25)26)22-14(24)5-9-7-21-11-4-2-1-3-10(9)11/h1-4,7,12-13,16-18,20-21,23,27-29H,5-6,8H2,(H,22,24)(H,25,26)/t12?,13-,16-,17+,18-,20?/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCC5=CC=CC=C5)C)C)O
InChI: InChI=1S/C34H52O2/c1-23(2)10-9-11-24(3)32-31(35)21-30-28-15-14-26-20-27(36-22-25-12-7-6-8-13-25)16-18-33(26,4)29(28)17-19-34(30,32)5/h6-8,12-14,23-24,27-32,35H,9-11,15-22H2,1-5H3/t24-,27+,28-,29+,30+,31+,32+,33+,34+/m1/s1
SMILES: C[C@]12C=C(C(=O)C([C@@H]1CC[C@@]3(C2=CC(=O)CC3)CN)(C)C)C#N
InChI: InChI=1S/C19H24N2O2/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14H,4-7,11,21H2,1-3H3/t14-,18-,19+/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC[C@@H](CN3CCCCC3)O
InChI: InChI=1S/C18H33NO2/c1-17(2)14-7-8-18(17,3)16(11-14)21-13-15(20)12-19-9-5-4-6-10-19/h14-16,20H,4-13H2,1-3H3/t14-,15+,16-,18+/m0/s1
SMILES: C[C@@H]1C=C2[C@@](C3C1[C@]4([C@H]([C@H](C5C(C4[C@H]3OC(=O)C)[C@H](C(=O)C6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)CC(=O)C)O)C)([C@](C(=O)O2)(C)O)C
InChI: InChI=1S/C37H48O14/c1-13-10-20-34(7,36(9,45)32(44)51-20)25-22(13)33(6)24(28(25)48-16(4)40)21-23(18(29(33)42)11-14(2)38)35(8)31(49-17(5)41)26-19(50-26)12-37(35,46)30(43)27(21)47-15(3)39/h10,13,18-19,21-29,31,42,45-46H,11-12H2,1-9H3/t13-,18+,19+,21?,22?,23?,24?,25?,26+,27-,28-,29+,31+,33-,34+,35+,36-,37?/m1/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8
InChI: InChI=1S/C41H26Cl2F5N3O7/c1-2-57-25-9-5-6-21(34(25)52)27-19-14-15-20-26(37(54)50(36(20)53)18-12-10-17(11-13-18)35-49-23-7-3-4-8-24(23)58-35)22(19)16-40(42)38(55)51(39(56)41(27,40)43)33-31(47)29(45)28(44)30(46)32(33)48/h3-14,20,22,26-27,52H,2,15-16H2,1H3/t20-,22+,26-,27+,40+,41-/m0/s1
SMILES: CC[N+](C)(C)CC1=CC=C(S1)C2=CSC(=N2)SC3=C(N4[C@H]([C@H]3C)[C@H](C4=O)[C@@H](C)O)C(=O)O
InChI: InChI=1S/C22H27N3O4S3/c1-6-25(4,5)9-13-7-8-15(31-13)14-10-30-22(23-14)32-19-11(2)17-16(12(3)26)20(27)24(17)18(19)21(28)29/h7-8,10-12,16-17,26H,6,9H2,1-5H3/p+1/t11-,12-,16-,17-/m1/s1
SMILES: CC1(CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C(C)(C)C)O)Cl)O
InChI: InChI=1S/C15H23ClN2O7/c1-14(2,3)12(21)24-5-7-9(19)8(16)10(25-7)18-6-15(4,23)11(20)17-13(18)22/h7-10,19,23H,5-6H2,1-4H3,(H,17,20,22)/t7-,8-,9-,10-,15?/m1/s1
SMILES: C1CC2[C@@H]3[C@H]1C[C@H]4[C@@H]3C(N2C5=CC=C(C=C5)CCC6=CC=C(C=C6)N)CC4
InChI: InChI=1S/C25H30N2/c26-20-9-3-16(4-10-20)1-2-17-5-11-21(12-6-17)27-22-13-7-18-15-19-8-14-23(27)25(19)24(18)22/h3-6,9-12,18-19,22-25H,1-2,7-8,13-15,26H2/t18-,19+,22?,23?,24+,25-
SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C(C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI: InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18?,19?,20?,22?,23+,24-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@H](C1)O[Si](C)(C)C(C)(C)C)C[Se](=O)C2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C20H33NO4SeSi/c1-15-11-12-16(18(13-15)25-27(5,6)20(2,3)4)14-26(24)19-10-8-7-9-17(19)21(22)23/h7-10,15-16,18H,11-14H2,1-6H3/t15-,16-,18+,26?/m1/s1
SMILES: C[C@]1(C[C@@H](C23CCCN4[C@@]2(CCC4)C(=O)CC3[C@@H]1O)O)O
InChI: InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/t10?,12-,13-,14+,15?,16-/m0/s1
SMILES: C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4C3(CC([C@@]5(C4CC([C@H](C5O)O)(C)C)CO)O)C)C)(C)CO)O
InChI: InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18?,19?,20?,21-,22?,23-,24?,26-,27+,28+,29?,30-/m0/s1
SMILES: COC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)N(N=N3)CC4=CC=C(C=C4)Cl)OC
InChI: InChI=1S/C19H17ClN4O4/c1-27-14-8-7-13(9-15(14)28-2)24-18(25)16-17(19(24)26)23(22-21-16)10-11-3-5-12(20)6-4-11/h3-9,16-17H,10H2,1-2H3/t16-,17-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(C/C=C\[C@@H](CC3)CC/C=C\I)O)C
InChI: InChI=1S/C28H47IO/c1-21(2)9-7-10-22(3)25-15-16-26-27(25,4)19-17-24-14-13-23(11-5-6-20-29)12-8-18-28(24,26)30/h6,8,12,20-26,30H,5,7,9-11,13-19H2,1-4H3/b12-8-,20-6-/t22-,23+,24-,25-,26-,27-,28+/m1/s1
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
InChI: InChI=1S/C22H18O11.C15H10O5/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,18,21,23-30H,7H2;1-7,16-18H/t18-,21-;/m1./s1
SMILES: C[C@]12C[C@@H]([C@@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O
InChI: InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21-,24-,25-,26-/m0/s1
SMILES: CC(=O)NC1=C(C2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Br
InChI: InChI=1S/C31H57BrN4O6Si3/c1-19(37)34-26-21(32)23-22(27(38)35-26)33-18-36(23)28-25(42-45(15,16)31(8,9)10)24(41-44(13,14)30(5,6)7)20(40-28)17-39-43(11,12)29(2,3)4/h18,20,24-25,28H,17H2,1-16H3,(H2,34,35,37,38)/t20-,24-,25-,28-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C18H27NO3/c1-11-2-15(11)17(21)22-9-16(20)19-10-18-6-12-3-13(7-18)5-14(4-12)8-18/h11-15H,2-10H2,1H3,(H,19,20)/t11-,12?,13?,14?,15+,18?/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)C(C3=CC=CC=C3F)O)C(=O)O)C
InChI: InChI=1S/C15H16FNO4S/c1-15(2)11(14(20)21)17-12(19)9(13(17)22-15)10(18)7-5-3-4-6-8(7)16/h3-6,9-11,13,18H,1-2H3,(H,20,21)/t9-,10?,11+,13-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=CC=C5)O)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H28N2O8/c1-34-25(30(40)36(33(34)44)18-7-3-2-4-8-18)16-24-21(28(34)17-6-5-9-20(37)14-17)12-13-23-27(24)31(41)35(29(23)39)19-10-11-22(32(42)43)26(38)15-19/h2-12,14-15,23-25,27-28,37-38H,13,16H2,1H3,(H,42,43)/t23-,24+,25-,27-,28-,34+/m0/s1
SMILES: CCCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)[C@H](C)CC
InChI: InChI=1S/C29H42N2O9/c1-6-8-9-10-11-13-21-25(40-27(35)17(3)7-2)19(5)39-29(37)23(18(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-16-32/h12,14-19,21,23,25,33H,6-11,13H2,1-5H3,(H,30,32)(H,31,34)/t17-,18-,19+,21-,23+,25+/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1C[C@H]1C2=CC=C(C=C2)C3=CC(=CC=C3)N4C=C(C(=O)C5=C4N=CC=C5)C(=O)NC6CC6
InChI: InChI=1S/C31H29N3O4/c1-18(2)38-31(37)26-16-25(26)20-10-8-19(9-11-20)21-5-3-6-23(15-21)34-17-27(30(36)33-22-12-13-22)28(35)24-7-4-14-32-29(24)34/h3-11,14-15,17-18,22,25-26H,12-13,16H2,1-2H3,(H,33,36)/t25-,26+/m0/s1
SMILES: C[C@@H](C1=CC=C(C=C1)OC)N2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C25H25NO5/c1-16(18-8-10-19(29-2)11-9-18)26-15-25-13-12-20(31-25)21(22(25)23(26)27)24(28)30-14-17-6-4-3-5-7-17/h3-13,16,20-22H,14-15H2,1-2H3/t16-,20-,21-,22+,25-/m0/s1
SMILES: CC1=C(C(=O)C[C@]2(C1C[C@@H]3[C@]45C2[C@H](C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C29H35F3O13S/c1-11(2)12(3)7-17(34)44-20-22-27-10-42-28(22,25(38)41-6)23(36)18(35)21(27)26(5)9-15(33)19(45-46(39,40)29(30,31)32)13(4)14(26)8-16(27)43-24(20)37/h7,11,14,16,18,20-23,35-36H,8-10H2,1-6H3/t14?,16-,18-,20-,21?,22-,23?,26+,27-,28+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)[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)C(=O)N
InChI: InChI=1S/C37H32N2O8/c1-46-27-15-20(16-28(47-2)33(27)42)31-22-13-14-23-30(35(44)39(34(23)43)36(38)45)25(22)17-26-32(41)24(19-9-5-3-6-10-19)18-29(40)37(26,31)21-11-7-4-8-12-21/h3-13,15-16,18,23,25-26,30-31,42H,14,17H2,1-2H3,(H2,38,45)/t23-,25+,26-,30-,31-,37-/m0/s1
SMILES: C/C=C/1\CC[C@H]([C@]2([C@@H]1NCC2)[Si](C)(C)C)OCOCC3=CC=CC=C3
InChI: InChI=1S/C21H33NO2Si/c1-5-18-11-12-19(21(25(2,3)4)13-14-22-20(18)21)24-16-23-15-17-9-7-6-8-10-17/h5-10,19-20,22H,11-16H2,1-4H3/b18-5+/t19-,20-,21-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)CCNC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC(=CC=C3)I)OC(O2)(C4CC4)C5CC5
InChI: InChI=1S/C33H43IN2O9/c1-32(2,3)44-28(39)12-11-24(18-37)36-27(38)13-14-35-30(40)20-16-25(42-31(41)19-5-4-6-23(34)15-19)29-26(17-20)43-33(45-29,21-7-8-21)22-9-10-22/h4-6,15,17,21-22,24-26,29,37H,7-14,16,18H2,1-3H3,(H,35,40)(H,36,38)/t24-,25+,26+,29-/m0/s1
SMILES: C1CC[NH+](CC1)[C@@H]2CCCC[C@H]2NS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H26N2O2S/c20-22(21,15-9-3-1-4-10-15)18-16-11-5-6-12-17(16)19-13-7-2-8-14-19/h1,3-4,9-10,16-18H,2,5-8,11-14H2/p+1/t16-,17-/m1/s1
SMILES: C1COC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C25H20Cl2N2O7/c26-17-5-1-14(2-6-17)23(30)34-13-20-19(36-24(31)15-3-7-18(27)8-4-15)11-21(35-20)29-12-16-9-10-33-22(16)28-25(29)32/h1-8,12,19-21H,9-11,13H2/t19-,20+,21+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C17H15NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13-,14-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Br)OC(=O)C)OC(=O)C)F
InChI: InChI=1S/C12H16BrFO7/c1-5(15)18-4-8-9(14)10(19-6(2)16)11(12(13)21-8)20-7(3)17/h8-12H,4H2,1-3H3/t8-,9-,10+,11-,12+/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)C
InChI: InChI=1S/C19H26N2O5S/c1-13-6-7-15(27(24,25)21-8-4-3-5-9-21)11-17(13)20-18(22)12-26-19(23)16-10-14(16)2/h6-7,11,14,16H,3-5,8-10,12H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C19H26N2O6S/c1-26-17-7-6-15(28(20,24)25)10-16(17)19(23)27-12-18(22)21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H2,20,24,25)/t13-,14+/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@]2(CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@H]2C[NH+](CC4)C)C(=O)NC1=O
InChI: InChI=1S/C20H25N5O5/c1-19(2,3)24-17(27)20(16(26)21-18(24)28)10-12-9-13(25(29)30)5-6-14(12)23-8-7-22(4)11-15(20)23/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,21,26,28)/p+1/t15-,20-/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]3COC(=O)CCCCCCCC(=O)NC4=CC=C([C@H]3C2)C=C4.Cl
InChI: InChI=1S/C24H34N2O3.ClH/c1-26-19-13-14-22(26)21-16-29-24(28)8-6-4-2-3-5-7-23(27)25-18-11-9-17(10-12-18)20(21)15-19;/h9-12,19-22H,2-8,13-16H2,1H3,(H,25,27);1H/t19-,20+,21-,22+;/m0./s1
SMILES: [B-][P@](=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)OCCSC(=O)C(C)(C)C)O
InChI: InChI=1S/C18H27BF2N5O12P3S/c1-10-8-26(16(29)23-14(10)27)13-7-11(24-25-22)12(37-13)9-36-41(19,34)38-40(32,33)18(20,21)39(30,31)35-5-6-42-15(28)17(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H,30,31)(H,32,33)(H,23,27,29)/q-1/t11-,12+,13+,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)CNC(=O)CCCCCNC(=O)C)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C43H47N3O6S/c1-29-37(28-53-43-46-39(33-12-6-3-7-13-33)41(52-43)34-14-8-4-9-15-34)50-42(51-40(29)35-21-19-32(27-47)20-22-35)36-23-17-31(18-24-36)26-45-38(49)16-10-5-11-25-44-30(2)48/h3-4,6-9,12-15,17-24,29,37,40,42,47H,5,10-11,16,25-28H2,1-2H3,(H,44,48)(H,45,49)/t29-,37+,40+,42+/m0/s1
SMILES: COC(=O)C1=C(N(N=N1)C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)C(=O)OC
InChI: InChI=1S/C12H18N4O7/c1-22-11(20)7-8(12(21)23-2)16(15-14-7)3-5-9(18)10(19)6(4-17)13-5/h5-6,9-10,13,17-19H,3-4H2,1-2H3/t5-,6-,9-,10-/m1/s1
SMILES: CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)[C@H](C4CCCCC4)C(=O)O)C5=NC(=CS5)C
InChI: InChI=1S/C31H46N4O2S/c1-3-16-35(31-32-23(2)22-38-31)27-14-17-33(18-15-27)19-26-20-34(21-28(26)24-10-6-4-7-11-24)29(30(36)37)25-12-8-5-9-13-25/h4,6-7,10-11,22,25-29H,3,5,8-9,12-21H2,1-2H3,(H,36,37)/t26-,28+,29+/m0/s1
SMILES: CC(C)C1=CC2=CC[C@H]3[C@]([C@@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20-/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@@H](O2)C3=CC=CC=C3)O)NC=O
InChI: InChI=1S/C15H19NO6/c1-19-15-11(16-8-17)12(18)13-10(21-15)7-20-14(22-13)9-5-3-2-4-6-9/h2-6,8,10-15,18H,7H2,1H3,(H,16,17)/t10-,11-,12-,13-,14+,15-/m1/s1
SMILES: CC(=O)[C@@H]1[C@H](C1(C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H24O5/c1-19(28)23-24(22-15-9-4-10-16-22)27(23,25(29)31-17-20-11-5-2-6-12-20)26(30)32-18-21-13-7-3-8-14-21/h2-16,23-24H,17-18H2,1H3/t23-,24-/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC3=CC=CC=C3OC
InChI: InChI=1S/C19H24N2O5/c1-13-7-5-6-10-19(13)17(23)21(18(24)20-19)11-16(22)26-12-14-8-3-4-9-15(14)25-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,20,24)/t13-,19+/m1/s1
SMILES: CO[C@]12[C@@H]3C[C@H]4[C@]1([C@H]2C=C3)CC[C@@H]4O[Si](C)(C)C
InChI: InChI=1S/C15H24O2Si/c1-16-15-10-5-6-13(15)14(15)8-7-12(11(14)9-10)17-18(2,3)4/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
SMILES: CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)N[C@H]1CC2(C=C(C(=O)C(=C2)Cl)Cl)O[C@@H]1OC
InChI: InChI=1S/C24H33Cl2NO4/c1-5-6-7-8-9-16(2)12-17(3)10-11-21(28)27-20-15-24(31-23(20)30-4)13-18(25)22(29)19(26)14-24/h10-14,16,20,23H,5-9,15H2,1-4H3,(H,27,28)/b11-10+,17-12+/t16-,20+,23+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2=C(CC=C[C@]12C)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H34O2S/c1-18(2)10-8-11-19(3)21-15-16-22-23(14-9-17-24(21,22)4)27(25,26)20-12-6-5-7-13-20/h5-7,9,12-13,17-19,21H,8,10-11,14-16H2,1-4H3/t19-,21-,24-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H]2CC(=O)N(C2)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C22H28N2O6/c1-14-4-2-3-5-17(14)23-20(25)13-30-22(27)15-10-21(26)24(12-15)16-6-7-18-19(11-16)29-9-8-28-18/h6-7,11,14-15,17H,2-5,8-10,12-13H2,1H3,(H,23,25)/t14-,15+,17-/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)NC4CC4
InChI: InChI=1S/C19H25ClN2O3S/c20-17-8-5-14(11-18(17)26(24,25)21-16-6-7-16)19(23)22-10-9-13-3-1-2-4-15(13)12-22/h5,8,11,13,15-16,21H,1-4,6-7,9-10,12H2/t13-,15+/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)NC(=O)NCC4=CC=CC=C4)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C36H41N3O6/c1-24-33(22-39(2)21-32(42)29-9-6-10-31(41)19-29)44-35(45-34(24)27-13-11-26(23-40)12-14-27)28-15-17-30(18-16-28)38-36(43)37-20-25-7-4-3-5-8-25/h3-19,24,32-35,40-42H,20-23H2,1-2H3,(H2,37,38,43)/t24-,32+,33+,34+,35+/m0/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)ON=C3C(=O)C4=CC=CO4
InChI: InChI=1S/C17H12N2O6/c1-23-10-6-4-9(5-7-10)19-16(21)12-13(18-25-15(12)17(19)22)14(20)11-3-2-8-24-11/h2-8,12,15H,1H3/t12-,15+/m0/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNC4CCN(CC4)CC5=CC=CC=C5)O)C
InChI: InChI=1S/C27H38N2O3/c1-18-7-6-10-20-15-23-24(25(30)27(18,20)2)22(26(31)32-23)16-28-21-11-13-29(14-12-21)17-19-8-4-3-5-9-19/h3-5,8-10,18,21-25,28,30H,6-7,11-17H2,1-2H3/t18-,22-,23+,24+,25+,27+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=S)(O)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H26N5O9PS/c37-28(19-10-4-1-5-11-19)35-26-23-27(33-17-32-26)36(18-34-23)29-25(45-31(39)21-14-8-3-9-15-21)24(22(43-29)16-42-46(40,41)47)44-30(38)20-12-6-2-7-13-20/h1-15,17-18,22,24-25,29H,16H2,(H2,40,41,47)(H,32,33,35,37)/t22-,24-,25-,29-/m1/s1
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C19H19N3O4S/c1-2-26-11-7-8-14-15(9-11)27-19(20-14)21-16(23)10-22-17(24)12-5-3-4-6-13(12)18(22)25/h3-4,7-9,12-13H,2,5-6,10H2,1H3,(H,20,21,23)/t12-,13-/m0/s1
SMILES: C[C@@H]1CC[C@H](C2=CC(=O)CC[C@@H]12)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C23H42O2Si/c1-15(2)26(16(3)4,17(5)6)25-14-19(8)22-11-9-18(7)21-12-10-20(24)13-23(21)22/h13,15-19,21-22H,9-12,14H2,1-8H3/t18-,19+,21+,22+/m1/s1
SMILES: C[C@H]1C(=O)N2C[C@@H](O1)[C@@H](NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC4=CC=C(C=C4)O)CC5=CC=CC=C5
InChI: InChI=1S/C45H62N12O11S2/c1-25-43(66)57-23-35(68-25)30(19-26-7-3-2-4-8-26)54-40(63)31(20-27-11-13-28(58)14-12-27)52-38(61)15-18-69-70-24-32(55-42(65)34(57)21-36(46)59)44(67)56-17-6-10-33(56)41(64)53-29(9-5-16-50-45(48)49)39(62)51-22-37(47)60/h2-4,7-8,11-14,25,29-35,58H,5-6,9-10,15-24H2,1H3,(H2,46,59)(H2,47,60)(H,51,62)(H,52,61)(H,53,64)(H,54,63)(H,55,65)(H4,48,49,50)/t25-,29+,30-,31-,32-,33-,34-,35+/m0/s1
SMILES: CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H](C1=O)C3(C4=CC=CC=C4C2C5=CC=CC=C53)Br
InChI: InChI=1S/C23H20BrNO4/c1-11(2)19(22(28)29)25-20(26)17-16-12-7-3-5-9-14(12)23(24,18(17)21(25)27)15-10-6-4-8-13(15)16/h3-11,16-19H,1-2H3,(H,28,29)/t16?,17-,18+,19+,23?/m1/s1
SMILES: CO[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1OC)OC)SC2=CC=CC=C2)COC(=O)C3=CC=CC=C3C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC)OC(=O)C5=CC=CC=C5)O)O
InChI: InChI=1S/C37H42O14S/c1-43-29-26(50-37(32(45-3)31(29)44-2)52-22-15-9-6-10-16-22)20-48-35(42)24-18-12-11-17-23(24)34(41)47-19-25-27(38)28(39)30(36(46-4)49-25)51-33(40)21-13-7-5-8-14-21/h5-18,25-32,36-39H,19-20H2,1-4H3/t25-,26-,27-,28+,29-,30-,31+,32+,36+,37-/m1/s1
SMILES: CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C[C@@H](CC[C@]34C)O)C
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16?,17-,18?,19?,20+,21-/m1/s1
SMILES: CCCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C3=C(C[C@]2(O3)C)C)C)O)(C)O)CC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)C)N(C)C
InChI: InChI=1S/C42H73NO13/c1-15-17-18-30(44)53-34-28(43(12)13)19-23(4)50-39(34)55-37-25(6)33(54-31-21-40(9,49-14)36(46)27(8)51-31)26(7)38(47)52-29(16-2)42(11,48)35(45)24(5)32-22(3)20-41(37,10)56-32/h23-29,31,33-37,39,45-46,48H,15-21H2,1-14H3/t23-,24+,25+,26-,27+,28+,29-,31+,33+,34-,35-,36+,37-,39+,40-,41-,42-/m1/s1
SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=NOC4=CC=CC2=C34)C(=O)OC
InChI: InChI=1S/C16H18N2O3/c1-18-8-9(16(19)20-2)6-11-10-4-3-5-14-15(10)12(17-21-14)7-13(11)18/h3-5,9,11,13H,6-8H2,1-2H3/t9-,11-,13-/m1/s1
SMILES: COC[C@@]12CC3=CC=CC=C3C(=O)[C@@H]1CC(=O)[C@@H]2CC(=O)OC
InChI: InChI=1S/C18H20O5/c1-22-10-18-9-11-5-3-4-6-12(11)17(21)14(18)7-15(19)13(18)8-16(20)23-2/h3-6,13-14H,7-10H2,1-2H3/t13-,14-,18+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NCCC2=CSC(=N2)C3=CC=CC=C3)C(=O)[O-]
InChI: InChI=1S/C19H22N2O3S/c22-17(15-8-4-5-9-16(15)19(23)24)20-11-10-14-12-25-18(21-14)13-6-2-1-3-7-13/h1-3,6-7,12,15-16H,4-5,8-11H2,(H,20,22)(H,23,24)/p-1/t15-,16+/m1/s1
SMILES: CCOC(=O)C1=NO[C@@]2([C@H]1CC3[C@@]2(C[C@@H]([C@]4(C3CCC5=CC(=O)C=C[C@@]54C)F)O)C)C(=O)CO
InChI: InChI=1S/C25H30FNO7/c1-4-33-21(32)20-17-10-16-15-6-5-13-9-14(29)7-8-22(13,2)24(15,26)18(30)11-23(16,3)25(17,34-27-20)19(31)12-28/h7-9,15-18,28,30H,4-6,10-12H2,1-3H3/t15?,16?,17-,18-,22-,23-,24-,25-/m0/s1
SMILES: CCCN(CCC)[C@@H]1CC[C@@H]([C@@H](C1)CS(=O)(=O)C2=CC=C(C=C2)SC)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C30H40F3N3O4S2/c1-4-15-36(16-5-2)24-9-14-27(22(18-24)20-42(39,40)26-12-10-25(41-3)11-13-26)35-28(37)19-34-29(38)21-7-6-8-23(17-21)30(31,32)33/h6-8,10-13,17,22,24,27H,4-5,9,14-16,18-20H2,1-3H3,(H,34,38)(H,35,37)/t22-,24+,27-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC[C@@H](C9=CC=CC=C9)O
InChI: InChI=1S/C53H49N3O9/c1-63-30-31-64-52(62)55-42-29-24-35(23-22-34-14-6-2-7-15-34)32-41(42)53(51(55)61)44(49(59)54-33-43(58)36-16-8-3-9-17-36)46-50(60)65-47(38-20-12-5-13-21-38)45(37-18-10-4-11-19-37)56(46)48(53)39-25-27-40(57)28-26-39/h3-5,8-14,16-21,24-29,32,43-48,57-58H,2,6-7,15,30-31,33H2,1H3,(H,54,59)/t43-,44+,45+,46+,47-,48-,53+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=S)N(C(=O)C(=N2)/C=C/C3=CC=CC=C3)/N=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C32H32N4O10S/c1-19(37)42-18-26-27(43-20(2)38)28(44-21(3)39)29(45-22(4)40)31(46-26)36-32(47)35(33-17-24-13-9-6-10-14-24)30(41)25(34-36)16-15-23-11-7-5-8-12-23/h5-17,26-29,31H,18H2,1-4H3/b16-15+,33-17+/t26-,27-,28+,29-,31-/m1/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N4[C@]3(C2(OC)OC)O4)C
InChI: InChI=1S/C12H19NO5S/c1-9(2)8-5-6-10(9)7-19(14,15)13-12(10,18-13)11(8,16-3)17-4/h8H,5-7H2,1-4H3/t8-,10-,12-,13?/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI: InChI=1S/C25H34O6/c1-7-13(2)21(28)31-24-10-15(4)25(30)17(19(24)22(24,5)6)9-16(12-26)11-23(29)18(25)8-14(3)20(23)27/h7-9,15,17-19,26,29-30H,10-12H2,1-6H3/b13-7+/t15-,17+,18-,19-,23-,24+,25-/m1/s1
SMILES: CC1(O[C@H]([C@H](O1)C(=C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)[C@@H](C=C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C33H50O4Si2/c1-13-28(37-38(11,12)31(3,4)5)30-29(35-33(9,10)36-30)25(2)24-34-39(32(6,7)8,26-20-16-14-17-21-26)27-22-18-15-19-23-27/h13-23,28-30H,1-2,24H2,3-12H3/t28-,29-,30+/m1/s1