EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1OC[C@H]([C@@H](O1)[C@@H]([C@H](CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)NC(=O)C4=CC=CC=C4)OS(=O)(=O)C)O
InChI: InChI=1S/C32H41NO8SSi/c1-23-38-22-28(34)30(40-23)29(41-42(5,36)37)27(33-31(35)24-15-9-6-10-16-24)21-39-43(32(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-30,34H,21-22H2,1-5H3,(H,33,35)/t23-,27+,28-,29-,30-/m1/s1
SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC(CC4)O)C)C
InChI: InChI=1S/C32H58N2O5S/c1-23(8-15-30(36)33-18-6-19-34(4,5)20-7-21-40(37,38)39)27-13-14-28-26-12-10-24-9-11-25(35)22-32(24,3)29(26)16-17-31(27,28)2/h23-29,35H,6-22H2,1-5H3,(H-,33,36,37,38,39)/p+1/t23-,24?,25?,26?,27-,28?,29?,31-,32+/m1/s1
SMILES: CC1(O[C@H]2[C@@H]3[C@@H]([C@]([C@H]2O1)(C(=O)O3)N=[N+]=[N-])O)C
InChI: InChI=1S/C9H11N3O5/c1-8(2)16-4-3-5(13)9(11-12-10,6(4)17-8)7(14)15-3/h3-6,13H,1-2H3/t3-,4+,5+,6+,9+/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCCOC(=S)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O)/C)OC)OC(=O)N)\C)C)O)O
InChI: InChI=1S/C54H60N4O14S/c1-28-21-39-47(41(61)27-40(49(39)64)58-51(65)29(2)11-10-12-43(69-5)50(72-53(55)68)31(4)23-30(3)48(63)42(62)22-28)56-19-8-6-7-9-20-70-54(73)57-32-13-16-35(38(24-32)52(66)67)46-36-17-14-33(59)25-44(36)71-45-26-34(60)15-18-37(45)46/h10-18,23-28,30,42-43,48,50,56,59,62-63H,6-9,19-22H2,1-5H3,(H2,55,68)(H,57,73)(H,58,65)(H,66,67)/b12-10-,29-11+,31-23+/t28-,30+,42+,43+,48-,50+/m1/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25?,26-,27+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C17H17Cl2NO4/c18-13-6-3-7-14(19)12(13)9-24-15(21)8-20-16(22)10-4-1-2-5-11(10)17(20)23/h3,6-7,10-11H,1-2,4-5,8-9H2/t10-,11+
SMILES: C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@H](OC(O1)(C)C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H44O3Si/c1-12-16(2)13-17(3)14-18(4)20-19(24-22(8,9)25-20)15-23-26(10,11)21(5,6)7/h12,17-20H,13-15H2,1-11H3/b16-12+/t17-,18-,19+,20+/m0/s1
SMILES: CC(C)OP(=O)([C@@H]1C=C[C@@H]([C@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)OC(C)C
InChI: InChI=1S/C31H37O6P/c1-23(2)36-38(33,37-24(3)4)30-21-20-28(32)29(35-30)22-34-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-21,23-24,28-30,32H,22H2,1-4H3/t28-,29+,30+/m0/s1
SMILES: COC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC(=CC=C4)Br
InChI: InChI=1S/C19H18BrNO/c1-22-14-8-9-18-17(11-14)15-6-3-7-16(15)19(21-18)12-4-2-5-13(20)10-12/h2-6,8-11,15-16,19,21H,7H2,1H3/t15-,16-,19-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3CCCC[C@@]3(CC[NH+]2CC(=O)N)O
InChI: InChI=1S/C18H26N2O3/c1-23-14-7-5-13(6-8-14)17-15-4-2-3-9-18(15,22)10-11-20(17)12-16(19)21/h5-8,15,17,22H,2-4,9-12H2,1H3,(H2,19,21)/p+1/t15-,17-,18-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)OCC3=CC=C(C=C3)OC)OC4=CC=C(C=C4)OC)CI)C
InChI: InChI=1S/C24H29IO7/c1-24(2)31-20-19(13-25)30-23(29-18-11-9-17(27-4)10-12-18)22(21(20)32-24)28-14-15-5-7-16(26-3)8-6-15/h5-12,19-23H,13-14H2,1-4H3/t19-,20+,21+,22-,23-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)C
InChI: InChI=1S/C34H49F5O4S/c1-23(40)43-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-44(42)20-10-17-33(35,36)34(37,38)39/h12-13,22,24,28-31,41H,3-11,14-21H2,1-2H3/t24-,28-,29+,30+,31-,32+,44?/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N(CC3=CC=C(C=C3)F)C4CCCCC4
InChI: InChI=1S/C24H32FN3O3/c1-17-7-5-6-14-24(17)22(30)28(23(31)26-24)16-21(29)27(20-8-3-2-4-9-20)15-18-10-12-19(25)13-11-18/h10-13,17,20H,2-9,14-16H2,1H3,(H,26,31)/t17-,24+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)Br)O
InChI: InChI=1S/C40H30BrCl2F3N4O6/c1-2-56-31-15-19(3-14-30(31)51)33-25-12-13-26-32(37(54)49(35(26)52)24-10-6-22(41)7-11-24)27(25)17-28-36(53)50(38(55)39(28,33)20-4-8-23(42)9-5-20)48-34-29(43)16-21(18-47-34)40(44,45)46/h3-12,14-16,18,26-28,32-33,51H,2,13,17H2,1H3,(H,47,48)/t26-,27+,28-,32-,33-,39+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)O)O)O)O
InChI: InChI=1S/C12H25O20P3/c13-1-3-5(15)6(16)8(18)11(27-3)29-10-4(2-14)28-12(9(19)7(10)17)30-34(23,24)32-35(25,26)31-33(20,21)22/h3-19H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)C
InChI: InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,25-,26+,27+/m1/s1
SMILES: C1=CC(=CC=C1[C@@]2([C@H](OS(=O)O2)C3=C(C=C(C=C3)Cl)Cl)CN4C=NC=N4)Cl
InChI: InChI=1S/C17H12Cl3N3O3S/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(25-27(24)26-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2/t16-,17-,27?/m1/s1
SMILES: C1CCC2=C(C1)C(=C(S2)N3C(=O)[C@@H]4[C@H](N(O[C@@H]4C3=O)C5=CC=C(C=C5)Cl)C6=CC=CC=C6)C#N
InChI: InChI=1S/C26H20ClN3O3S/c27-16-10-12-17(13-11-16)30-22(15-6-2-1-3-7-15)21-23(33-30)25(32)29(24(21)31)26-19(14-28)18-8-4-5-9-20(18)34-26/h1-3,6-7,10-13,21-23H,4-5,8-9H2/t21-,22-,23+/m1/s1
SMILES: CCOC1=N[C@@]2([C@H](C[C@@]2(C1=O)C(=O)OCC)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H23NO4/c1-3-27-20-19(25)22(21(26)28-4-2)15-18(16-11-7-5-8-12-16)23(22,24-20)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3/t18-,22-,23-/m1/s1
SMILES: CCCCCC/C=C(/C[C@@H]1CC(C[C@H]1C)(COC)COC)\[Si](C)(C)C
InChI: InChI=1S/C22H44O2Si/c1-8-9-10-11-12-13-21(25(5,6)7)14-20-16-22(17-23-3,18-24-4)15-19(20)2/h13,19-20H,8-12,14-18H2,1-7H3/b21-13-/t19-,20-/m1/s1
SMILES: CCC1=C(N2C(=O)OC(=NCC3CC3)[C@@]2([C@H]4C1=CC[C@@H]5[C@H]4C(=O)N(C5=O)CC(=O)OC)C)OC(=O)N(CC)CC
InChI: InChI=1S/C28H36N4O8/c1-6-16-17-11-12-18-20(23(35)31(22(18)34)14-19(33)38-5)21(17)28(4)25(29-13-15-9-10-15)40-27(37)32(28)24(16)39-26(36)30(7-2)8-3/h11,15,18,20-21H,6-10,12-14H2,1-5H3/t18-,20-,21+,28+/m1/s1
SMILES: CC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)NC2=CC=CC(=C2)C3O[C@@H]([C@H]([C@@H](O3)C4=CC=C(C=C4)CO)C5=CC=CC=C5)CSC6=CC=CC=[N+]6[O-]
InChI: InChI=1S/C40H39N3O6S/c1-27(45)34(23-28-11-4-2-5-12-28)42-40(46)41-33-16-10-15-32(24-33)39-48-35(26-50-36-17-8-9-22-43(36)47)37(30-13-6-3-7-14-30)38(49-39)31-20-18-29(25-44)19-21-31/h2-22,24,34-35,37-39,44H,23,25-26H2,1H3,(H2,41,42,46)/t34-,35-,37-,38+,39?/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@H](CC(=O)[O-])C(=O)N)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)O)O
InChI: InChI=1S/C19H21F3N4O8/c20-19(21,22)34-10-3-1-9(2-4-10)24-18(33)26-11-5-8(6-13(27)15(11)30)17(32)25-12(16(23)31)7-14(28)29/h1-5,11-13,15,27,30H,6-7H2,(H2,23,31)(H,25,32)(H,28,29)(H2,24,26,33)/p-1/t11-,12-,13-,15-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](/C=C(/C(=O)O1)\C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)NC/C=C/C4=CC=CC=C4)C
InChI: InChI=1S/C40H61N3O9/c1-12-31-40(8)34(43(38(47)52-40)41-20-16-19-29-17-14-13-15-18-29)28(6)32(44)26(4)23-39(7,48-11)35(24(2)21-25(3)36(46)50-31)51-37-33(45)30(42(9)10)22-27(5)49-37/h13-19,21,24,26-28,30-31,33-35,37,41,45H,12,20,22-23H2,1-11H3/b19-16+,25-21+/t24-,26+,27+,28+,30-,31+,33+,34+,35+,37-,39+,40+/m0/s1
SMILES: CCC1=CN(N=C1)[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)N5CC[C@@H](C5)NC(=O)NC6CCN(CC6)C7=NC(=CC=C7)Cl)N[C@@H](CC8=CC=CC=C8)CO
InChI: InChI=1S/C39H49ClN12O4/c1-2-24-19-42-52(20-24)30-18-29(34(54)35(30)55)51-23-41-33-36(43-28(22-53)17-25-7-4-3-5-8-25)47-38(48-37(33)51)50-16-13-27(21-50)45-39(56)44-26-11-14-49(15-12-26)32-10-6-9-31(40)46-32/h3-10,19-20,23,26-30,34-35,53-55H,2,11-18,21-22H2,1H3,(H,43,47,48)(H2,44,45,56)/t27-,28-,29+,30-,34-,35+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC[C@H]([C@@H]2CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OCC5=CC=CC=C5)CC=C
InChI: InChI=1S/C39H47NO4SSi/c1-6-16-33-25-28-38(43-29-32-17-10-7-11-18-32)37(40(33)45(41,42)34-26-23-31(2)24-27-34)30-44-46(39(3,4)5,35-19-12-8-13-20-35)36-21-14-9-15-22-36/h6-15,17-24,26-27,33,37-38H,1,16,25,28-30H2,2-5H3/t33-,37+,38-/m1/s1
SMILES: C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)NC3=CC=CC=C3C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C20H19NO4/c22-19(17-15-10-11-16(25-15)18(17)20(23)24)21-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2,(H,21,22)(H,23,24)/t15-,16+,17-,18+/m1/s1
SMILES: CC[C@]1(CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O)C
InChI: InChI=1S/C29H33NO4S/c1-3-29(2)14-15-30(19-29)16-17-33-24-11-6-20(7-12-24)27-28(21-4-8-22(31)9-5-21)35-26-18-23(32)10-13-25(26)34-27/h4-13,18,27-28,31-32H,3,14-17,19H2,1-2H3/t27-,28+,29-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=C(C4=C(N=CN=C43)NC5=CC=C(C=C5)C)C6=CC=CC=C6)OC(O2)(C)C
InChI: InChI=1S/C27H28N4O3/c1-16-10-12-19(13-11-16)30-24-21-20(18-8-6-5-7-9-18)14-31(25(21)29-15-28-24)26-23-22(17(2)32-26)33-27(3,4)34-23/h5-15,17,22-23,26H,1-4H3,(H,28,29,30)/t17-,22-,23-,26-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@H]3CCC(=O)C4
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11?,13-,14+,15+,16-,17-,18+/m0/s1
SMILES: CC(=C)COC1=CC2=C(C=C1)[C@@H]3CC[C@@]4([C@@H]([C@H]3CC2)CC(=NO)C4=O)C
InChI: InChI=1S/C22H27NO3/c1-13(2)12-26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(23-25)21(22)24/h5,7,10,17-19,25H,1,4,6,8-9,11-12H2,2-3H3/t17-,18-,19+,22+/m0/s1
SMILES: CCCCN[C@@H]1[C@H](C=C(O[C@H]1[C@@H](C(CO)O)O)C(=O)O)O
InChI: InChI=1S/C13H23NO7/c1-2-3-4-14-10-7(16)5-9(13(19)20)21-12(10)11(18)8(17)6-15/h5,7-8,10-12,14-18H,2-4,6H2,1H3,(H,19,20)/t7-,8?,10+,11+,12+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@H]4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@]7(CC[C@@H](O7)C(C)(C)O)C)O
InChI: InChI=1S/C37H60O10/c1-19(38)45-29-27(42)28(34(7)13-11-24(47-34)32(4,5)43)33(6)15-16-37-18-36(37)14-12-23(46-30-26(41)25(40)20(39)17-44-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+,33-,34+,35-,36-,37+/m1/s1
SMILES: CNC(CO)[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)COC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCO)O)O)O)O)O)O)O.[Fe]
InChI: InChI=1S/C41H72N6O21.Fe/c1-42-25(23-49)38-35(58)36(59)39(40(61)67-38)68-41-37(60)34(57)33(56)26(66-41)24-65-32(55)16-15-31(54)47(64)20-8-3-6-18-44-27(50)11-13-29(52)45(62)19-7-2-5-17-43-28(51)12-14-30(53)46(63)21-9-4-10-22-48;/h25-26,33-36,38-42,48-49,56-59,61-64H,2-24H2,1H3,(H,43,51)(H,44,50);/t25?,26-,33-,34+,35+,36+,38-,39-,40?,41-;/m1./s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)[N+]#[C-]
InChI: InChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-3-7(12-2)8(5-15)18-9/h4,7-9,15H,3,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)OC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C56H56O14/c1-60-54(59)49-47(48(67-52(57)42-29-17-7-18-30-42)51(55(61-2)70-49)68-53(58)43-31-19-8-20-32-43)69-56-50(65-36-41-27-15-6-16-28-41)46(64-35-40-25-13-5-14-26-40)45(63-34-39-23-11-4-12-24-39)44(66-56)37-62-33-38-21-9-3-10-22-38/h3-32,44-51,55-56H,33-37H2,1-2H3/t44-,45-,46+,47+,48+,49+,50-,51-,55-,56-/m1/s1
SMILES: COCCN1C(=O)C2=CC=CC=C2N=C1S[C@H]3CS(=O)(=O)C[C@H]3O
InChI: InChI=1S/C15H18N2O5S2/c1-22-7-6-17-14(19)10-4-2-3-5-11(10)16-15(17)23-13-9-24(20,21)8-12(13)18/h2-5,12-13,18H,6-9H2,1H3/t12-,13+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)COC(=O)C)C
InChI: InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(30)13-16-29(22,18-32-21(4)31)27(24)14-15-28(25,26)5/h19-20,22-27H,6-18,30H2,1-5H3/t20-,22+,23-,24+,25-,26+,27+,28-,29-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=NN=C2SCC(=O)[C@@H](C#N)C(=N)C)C3=CN=CC=C3
InChI: InChI=1S/C20H24N6OS/c1-13-6-3-4-8-17(13)26-19(15-7-5-9-23-11-15)24-25-20(26)28-12-18(27)16(10-21)14(2)22/h5,7,9,11,13,16-17,22H,3-4,6,8,12H2,1-2H3/t13-,16+,17-/m1/s1
SMILES: C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6
InChI: InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12+,13+,14+,15+,18-,19-,20+/m1/s1
SMILES: CCN(C)C1=NC(=NC2=C1CN(CC2)C(=O)[C@H]3C[C@H]3C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C26H28N4O/c1-3-29(2)25-22-17-30(26(31)21-16-20(21)18-10-6-4-7-11-18)15-14-23(22)27-24(28-25)19-12-8-5-9-13-19/h4-13,20-21H,3,14-17H2,1-2H3/t20-,21-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2C(=O)C(=O)N(C2=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H25N3O5/c1-12-5-4-6-16(13(12)2)21-17(24)11-22-18(25)19(26)23(20(22)27)14-7-9-15(28-3)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,21,24)/t12-,13+,16+/m0/s1
SMILES: C[C@@]1(CCC[C@@]([C@@H]1CC2=CC=CC=C2)(C3=CC=C(C=C3)OC)O)C(=O)O
InChI: InChI=1S/C22H26O4/c1-21(20(23)24)13-6-14-22(25,17-9-11-18(26-2)12-10-17)19(21)15-16-7-4-3-5-8-16/h3-5,7-12,19,25H,6,13-15H2,1-2H3,(H,23,24)/t19-,21+,22+/m1/s1
SMILES: CO[C@@H]1[C@@H]2N(C1=O)C(=C(CS2(=O)=O)CCl)C(=O)N3CCC[C@H]3C(=O)O
InChI: InChI=1S/C14H17ClN2O7S/c1-24-10-12(19)17-9(7(5-15)6-25(22,23)13(10)17)11(18)16-4-2-3-8(16)14(20)21/h8,10,13H,2-6H2,1H3,(H,20,21)/t8-,10-,13+/m0/s1
SMILES: CCOC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)OCC2=CC=CC=C2)O)O)N=[N+]=[N-]
InChI: InChI=1S/C17H25N3O6/c1-3-24-10(2)26-16-12(19-20-18)13(21)14(22)17(15(16)23)25-9-11-7-5-4-6-8-11/h4-8,10,12-17,21-23H,3,9H2,1-2H3/t10?,12-,13-,14+,15-,16-,17-/m1/s1
SMILES: C[C@@H]1[C@H](C[C@@](O[C@@H]1CCCCOCC2=CC=C(C=C2)OC)([C@H]([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C)OCOC)OCOC)C)O[Si](C)(C)C(C)(C)C)OC)OC(=O)C
InChI: InChI=1S/C40H68O14Si/c1-26-32(16-14-15-21-47-23-30-17-19-31(45-10)20-18-30)53-40(46-11,22-33(26)50-28(3)41)37(54-55(12,13)39(5,6)7)35-27(2)34(48-24-43-8)36(49-25-44-9)38(52-35)51-29(4)42/h17-20,26-27,32-38H,14-16,21-25H2,1-13H3/t26-,27+,32+,33-,34+,35+,36-,37-,38-,40+/m0/s1
SMILES: C[C@@]1(CC[C@@H](C([C@@H]1CC=C)(C)C)Br)O[C@@H](C(CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O)C(=C)COCC4=CC=C(C=C4)OC
InChI: InChI=1S/C42H57BrO5Si/c1-10-17-37-41(6,7)38(43)26-27-42(37,8)48-39(31(2)28-46-29-32-22-24-33(45-9)25-23-32)36(44)30-47-49(40(3,4)5,34-18-13-11-14-19-34)35-20-15-12-16-21-35/h10-16,18-25,36-39,44H,1-2,17,26-30H2,3-9H3/t36?,37-,38-,39+,42-/m0/s1
SMILES: C1CCC(CC1)NC(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CN4C=C(N=N4)CCO
InChI: InChI=1S/C19H31N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h11,14-15,17-18,25H,1-10,12-13H2,(H,20,26)/p+1/t14-,17-,18+/m1/s1
SMILES: CCOC(=O)[C@@H]1C=C([C@H]([C@@H]([C@]1(C2=C(OC=C2)[Si](C)(C)C)O)OCC3=CC=C(C=C3)OC)OC)C
InChI: InChI=1S/C26H36O7Si/c1-8-31-24(27)21-15-17(2)22(30-4)23(33-16-18-9-11-19(29-3)12-10-18)26(21,28)20-13-14-32-25(20)34(5,6)7/h9-15,21-23,28H,8,16H2,1-7H3/t21-,22+,23-,26+/m0/s1
SMILES: COC(=O)C1=C([C@@H]2C=C[C@H]1[C@]34[C@@]25[C@@H]6C[C@H]3[C@H]7[C@@H]6[C@@]8(C5=O)[C@]7(C4=O)[C@H]9C[C@@H]8C=C9)C(=O)OC
InChI: InChI=1S/C26H22O6/c1-31-19(27)15-11-5-6-12(16(15)20(28)32-2)26-14-8-13-17-18(14)24(22(26)30)10-4-3-9(7-10)23(17,24)21(29)25(11,13)26/h3-6,9-14,17-18H,7-8H2,1-2H3/t9-,10+,11-,12+,13+,14-,17+,18-,23-,24+,25+,26-
SMILES: CC1=CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)C=C
InChI: InChI=1S/C18H17NO4/c1-3-16(20)23-13-6-4-5-12(10-13)19-17(21)14-8-7-11(2)9-15(14)18(19)22/h3-7,10,14-15H,1,8-9H2,2H3/t14-,15-/m0/s1
SMILES: CC(C)NC(=O)[C@@]1(C[C@@H]2[C@H]([C@H](C1)OC)OC(O2)(C)C)OCC3=CC(=CC=C3)OC
InChI: InChI=1S/C22H33NO6/c1-14(2)23-20(24)22(27-13-15-8-7-9-16(10-15)25-5)11-17(26-6)19-18(12-22)28-21(3,4)29-19/h7-10,14,17-19H,11-13H2,1-6H3,(H,23,24)/t17-,18+,19-,22+/m0/s1
SMILES: CC(C)C1=C[C@@]23CC[C@H]4[C@@]([C@@H]2C[C@@H]1[C@@H]5[C@H]3C(=O)CCC5=O)(CCC[C@@]4(C)C(=O)OC)C
InChI: InChI=1S/C27H38O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h14-16,20-23H,6-13H2,1-5H3/t16-,20-,21-,22-,23+,25-,26+,27-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)O[C@@H]2[C@H](C(C(=O)O2)(C)C)CCC(=O)OC(C)(C)C)C(C)C
InChI: InChI=1S/C23H40O5/c1-14(2)16-10-9-15(3)13-18(16)26-20-17(23(7,8)21(25)27-20)11-12-19(24)28-22(4,5)6/h14-18,20H,9-13H2,1-8H3/t15-,16+,17+,18-,20-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)OC3(O2)C4=CC=CC=C4N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)F
InChI: InChI=1S/C25H28FN3O3/c26-18-9-11-19(12-10-18)28-15-13-27(14-16-28)17-29-21-6-2-1-5-20(21)25(24(29)30)31-22-7-3-4-8-23(22)32-25/h1-2,5-6,9-12,22-23H,3-4,7-8,13-17H2/t22-,23-/m0/s1
SMILES: C[C@@H]1CCC[C@]2([C@H](O2)C[C@H](OC(=O)C[C@H](C(C(=O)[C@@H]([C@H]1O)CCC#C)(C)C)O)/C(=C/C3=CC=CC=N3)/C)C
InChI: InChI=1S/C31H43NO6/c1-7-8-14-23-28(35)20(2)12-11-15-31(6)26(38-31)18-24(21(3)17-22-13-9-10-16-32-22)37-27(34)19-25(33)30(4,5)29(23)36/h1,9-10,13,16-17,20,23-26,28,33,35H,8,11-12,14-15,18-19H2,2-6H3/b21-17+/t20-,23-,24+,25-,26-,28+,31+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)/C=C/F)C
InChI: InChI=1S/C21H20FN5O4/c1-21(2)30-15-13(8-9-22)29-20(16(15)31-21)27-11-25-14-17(23-10-24-18(14)27)26-19(28)12-6-4-3-5-7-12/h3-11,13,15-16,20H,1-2H3,(H,23,24,26,28)/b9-8+/t13-,15-,16-,20-/m1/s1
SMILES: C[C@@]12CCC3C(=CCC4C3(CCC(=O)C4(C)C)C)C1(CCC2[C@H]5CC(O[C@H]5O)C6C(O6)(C)C)C
InChI: InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18?,19?,21?,22?,24?,25-,28?,29+,30?/m1/s1
SMILES: CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI: InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32?,36-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@@H](C[C@H]4[C@@H]3C/C(=C/CO)/C4)O
InChI: InChI=1S/C27H36O3Si/c1-27(2,3)31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)30-19-25-24-17-20(14-15-28)16-21(24)18-26(25)29/h4-14,21,24-26,28-29H,15-19H2,1-3H3/b20-14+/t21-,24-,25-,26+/m0/s1
SMILES: CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-]
InChI: InChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33)/p-1/t20-,21-/m1/s1
SMILES: COCC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC=C3[C@H](C(=N)C2(C#N)C#N)C#N)OC
InChI: InChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17-18,20,26H,3-4,6,11H2,1-2H3/t17-,18-,20-/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NC1=CC=CC(=C1)C2O[C@@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)CO)C4=CC=CC=C4)CSC5=C(C=CC=N5)C(=O)O
InChI: InChI=1S/C46H58N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-41(50)48-38-23-18-22-37(31-38)46-53-40(33-55-44-39(45(51)52)24-19-30-47-44)42(35-20-15-14-16-21-35)43(54-46)36-28-26-34(32-49)27-29-36/h14-16,18-24,26-31,40,42-43,46,49H,2-13,17,25,32-33H2,1H3,(H,48,50)(H,51,52)/t40-,42-,43+,46?/m1/s1
SMILES: C[C@H]1[C@H](OC2=CC=CC=C2O1)C(=O)NC3=C(C4=C(S3)CCCC4)C#N
InChI: InChI=1S/C19H18N2O3S/c1-11-17(24-15-8-4-3-7-14(15)23-11)18(22)21-19-13(10-20)12-6-2-5-9-16(12)25-19/h3-4,7-8,11,17H,2,5-6,9H2,1H3,(H,21,22)/t11-,17-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC2=C(C=C(C=C2C)Br)Cl
InChI: InChI=1S/C17H23BrClNO2/c1-10-5-4-6-15(12(10)3)20-16(21)9-22-17-11(2)7-13(18)8-14(17)19/h7-8,10,12,15H,4-6,9H2,1-3H3,(H,20,21)/t10-,12+,15+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OCC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H20FNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h3-4,7-12,16-17H,1-2,5-6,13H2/t16-,17-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC=CC=C2C3=CC=CC=C3
InChI: InChI=1S/C19H19NO3/c1-13-11-16(13)19(22)23-12-18(21)20-17-10-6-5-9-15(17)14-7-3-2-4-8-14/h2-10,13,16H,11-12H2,1H3,(H,20,21)/t13-,16-/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)/N=C\C5=CC=C(C=C5)F
InChI: InChI=1S/C18H15FN2O2/c19-11-3-1-10(2-4-11)9-20-21-16(22)14-12-5-6-13(15(14)17(21)23)18(12)7-8-18/h1-6,9,12-15H,7-8H2/b20-9-/t12-,13+,14-,15+
SMILES: C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C)O)C
InChI: InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+/m0/s1
SMILES: COC1=CC=CC(=C1)[C@H]2[C@@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)CC4=CC=CC=C4
InChI: InChI=1S/C26H23N5O/c1-32-20-9-5-8-19(12-20)24-23-15-31(14-18-6-3-2-4-7-18)11-10-21(23)22(13-27)25(30)26(24,16-28)17-29/h2-10,12,22-24,30H,11,14-15H2,1H3/p+1/t22-,23-,24+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H](C=C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C23H22O6/c1-23(2)28-19-17(26-21(24)15-9-5-3-6-10-15)13-14-18(20(19)29-23)27-22(25)16-11-7-4-8-12-16/h3-14,17-20H,1-2H3/t17-,18-,19-,20+/m1/s1
SMILES: CN1C2=CC=CC=C2C3=C1[C@@H]4[C@@H](CCCON4CC3)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C24H26N2O3/c1-25-21-12-6-5-10-18(21)19-13-14-26-23(22(19)25)20(11-7-15-29-26)24(27)28-16-17-8-3-2-4-9-17/h2-6,8-10,12,20,23H,7,11,13-16H2,1H3/t20-,23+/m1/s1
SMILES: CC(=O)OC[C@H]1C=C[C@H]([C@@H]1COC(=O)C)N2C=NC3=C2N=CN=C3Cl
InChI: InChI=1S/C16H17ClN4O4/c1-9(22)24-5-11-3-4-13(12(11)6-25-10(2)23)21-8-20-14-15(17)18-7-19-16(14)21/h3-4,7-8,11-13H,5-6H2,1-2H3/t11-,12-,13-/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)C2=CC3=C(C=C2)NC(=O)[C@@H]4[C@H](CCN4C3=O)NC(=O)C5CCCC5
InChI: InChI=1S/C25H26ClN3O4/c1-33-21-9-7-16(26)13-17(21)15-6-8-19-18(12-15)25(32)29-11-10-20(22(29)24(31)27-19)28-23(30)14-4-2-3-5-14/h6-9,12-14,20,22H,2-5,10-11H2,1H3,(H,27,31)(H,28,30)/t20-,22-/m0/s1
SMILES: C[C@H]1C(=O)N([C@]2([C@@]1([C@@H](OC2=O)C[C@@H](C)[C@H](/C=C/C=C/CNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)O)O)CO)C
InChI: InChI=1S/C33H38N2O8/c1-20(17-28-33(41)21(2)29(38)35(3)32(33,19-36)30(39)43-28)27(37)15-5-4-10-16-34-31(40)42-18-26-24-13-8-6-11-22(24)23-12-7-9-14-25(23)26/h4-15,20-21,26-28,36-37,41H,16-19H2,1-3H3,(H,34,40)/b10-4+,15-5+/t20-,21+,27+,28+,32-,33-/m1/s1
SMILES: COCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO)C(=O)CC3CC4CCC3C4
InChI: InChI=1S/C29H39IN2O8/c1-38-8-6-32(26(35)15-20-10-17-3-4-19(20)9-17)23-13-21(29(37)31-5-7-33)14-24(27(23)36)40-28-22(30)11-18(16-34)12-25(28)39-2/h11-12,14,16-17,19-20,23-24,27,33,36H,3-10,13,15H2,1-2H3,(H,31,37)/t17?,19?,20?,23-,24+,27+/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)N(N=N3)CC4=CC=CC=C4Cl
InChI: InChI=1S/C19H17ClN4O2/c1-2-12-7-9-14(10-8-12)24-18(25)16-17(19(24)26)23(22-21-16)11-13-5-3-4-6-15(13)20/h3-10,16-17H,2,11H2,1H3/t16-,17-/m0/s1
SMILES: C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C
InChI: InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-/t27?,28-,29?,30?,32+,36+,37-,38-,39+/m1/s1
SMILES: CC1=CC=CN2C1=NC3=C(C2=O)C[C@@H]([C@@H]4N3CCC5=CC=CC=C45)C(=O)O
InChI: InChI=1S/C21H19N3O3/c1-12-5-4-9-24-18(12)22-19-16(20(24)25)11-15(21(26)27)17-14-7-3-2-6-13(14)8-10-23(17)19/h2-7,9,15,17H,8,10-11H2,1H3,(H,26,27)/t15-,17+/m0/s1
SMILES: CO[C@H]1[C@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27+,28+,31+/m1/s1
SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)O
InChI: InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)/t24-,25-,31-,34+/m1/s1