EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)CCCCC4CCSS4)O)O
InChI: InChI=1S/C20H29N5O5S2/c1-24(2)18-15-19(22-10-21-18)25(11-23-15)20-17(28)16(27)13(30-20)9-29-14(26)6-4-3-5-12-7-8-31-32-12/h10-13,16-17,20,27-28H,3-9H2,1-2H3/t12?,13-,16-,17-,20-/m1/s1
SMILES: C[C@@]1([C@H](C=CC2=CC=CC=C21)N(C)C)C3=N[C@H](CO3)C(C)(C)C
InChI: InChI=1S/C20H28N2O/c1-19(2,3)16-13-23-18(21-16)20(4)15-10-8-7-9-14(15)11-12-17(20)22(5)6/h7-12,16-17H,13H2,1-6H3/t16-,17+,20-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
InChI: InChI=1S/C26H36O8/c1-12-16-10-17(32-13(2)27)20-25(7)18(8-9-26(20,11-16)21(12)30)24(5,6)23(34-15(4)29)19(22(25)31)33-14(3)28/h16-20,22-23,31H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,22+,23+,25-,26-/m1/s1
SMILES: CCOP(=O)(C([C@H]1[C@H]([C@@H]([C@@H](N1CC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)(F)F)OCC
InChI: InChI=1S/C38H44F2NO6P/c1-3-46-48(42,47-4-2)38(39,40)37-36(45-28-33-23-15-8-16-24-33)35(44-27-32-21-13-7-14-22-32)34(29-43-26-31-19-11-6-12-20-31)41(37)25-30-17-9-5-10-18-30/h5-24,34-37H,3-4,25-29H2,1-2H3/t34-,35+,36-,37+/m0/s1
SMILES: CCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@]([14CH2]4)(C#C)OC(=O)CC)C)C)C#C
InChI: InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3/t19-,20+,21-,22-,25-,26-,27+,28-/m0/s1/i17+2
SMILES: C1CCC(C1)NC2=C3C(=NC(=N2)NCCC4=CNC5=CC=CC=C54)N(C=N3)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O
InChI: InChI=1S/C25H31N7O4/c33-12-18-20(34)21(35)24(36-18)32-13-28-19-22(29-15-5-1-2-6-15)30-25(31-23(19)32)26-10-9-14-11-27-17-8-4-3-7-16(14)17/h3-4,7-8,11,13,15,18,20-21,24,27,33-35H,1-2,5-6,9-10,12H2,(H2,26,29,30,31)/t18-,20-,21-,24-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H](N3[C@@H](C2(C#N)C#N)C=CC4=C3C=CC(=C4)Cl)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H24ClN3O4/c1-36-23-14-20(15-24(37-2)29(23)38-3)26-27(28(35)18-7-5-4-6-8-18)34-22-11-10-21(31)13-19(22)9-12-25(34)30(26,16-32)17-33/h4-15,25-27H,1-3H3/t25-,26-,27+/m1/s1
SMILES: C1[C@H]([C@@H](O[C@@H](O1)C2=CC=CC=C2)C[C@@H]3C=CC(=O)O3)OC(=S)OC4=CC=CC=C4
InChI: InChI=1S/C22H20O6S/c23-20-12-11-17(25-20)13-18-19(28-22(29)26-16-9-5-2-6-10-16)14-24-21(27-18)15-7-3-1-4-8-15/h1-12,17-19,21H,13-14H2/t17-,18-,19+,21+/m0/s1
SMILES: C1C=C2[C@H](C[NH2+]1)[C@H](C(C(=N)[C@@H]2C#N)(C#N)C#N)C3=CC=CC=C3
InChI: InChI=1S/C18H15N5/c19-8-14-13-6-7-23-9-15(13)16(12-4-2-1-3-5-12)18(10-20,11-21)17(14)22/h1-6,14-16,22-23H,7,9H2/p+1/t14-,15+,16-/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@@]4(N1)C5=CC=CC=C5N(C4=O)CC(=C)C
InChI: InChI=1S/C25H25N3O3/c1-15(2)13-27-19-12-8-7-11-18(19)25(24(27)31)21-20(16(3)26-25)22(29)28(23(21)30)14-17-9-5-4-6-10-17/h4-12,16,20-21,26H,1,13-14H2,2-3H3/t16-,20-,21-,25-/m0/s1
SMILES: CC12[C@H]3CC/C=C\CC[C@H]3ON1[N+](=C(C2=O)C4=CC=CC=C4)[O-]
InChI: InChI=1S/C18H20N2O3/c1-18-14-11-7-2-3-8-12-15(14)23-20(18)19(22)16(17(18)21)13-9-5-4-6-10-13/h2-6,9-10,14-15H,7-8,11-12H2,1H3/b3-2-/t14-,15+,18?/m0/s1
SMILES: C1CCC(C1)C(=O)N(CC2=CC3=C(C=C2)OCO3)[C@@H]4CC(=C[C@@H]([C@H]4O)OC5=CC=CC=C5I)C(=O)NCCO
InChI: InChI=1S/C29H33IN2O7/c30-21-7-3-4-8-23(21)39-26-15-20(28(35)31-11-12-33)14-22(27(26)34)32(29(36)19-5-1-2-6-19)16-18-9-10-24-25(13-18)38-17-37-24/h3-4,7-10,13,15,19,22,26-27,33-34H,1-2,5-6,11-12,14,16-17H2,(H,31,35)/t22-,26+,27+/m1/s1
SMILES: COC1=CC=CC=C1CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)C5=CC6=C(O5)C(=CC=C6)OC
InChI: InChI=1S/C36H36N2O10/c1-44-26-9-5-4-7-21(26)11-13-38(36(43)29-17-22-8-6-10-27(45-2)32(22)47-29)25-18-24(35(42)37-12-14-39)30-23-15-20(19-40)16-28(46-3)33(23)48-34(30)31(25)41/h4-10,15-19,25,30-31,34,39,41H,11-14H2,1-3H3,(H,37,42)/t25-,30+,31+,34+/m1/s1
SMILES: C[C@@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)O
InChI: InChI=1S/C16H22O5/c1-10(17)12-13(18-9-11-7-5-4-6-8-11)14-15(19-12)21-16(2,3)20-14/h4-8,10,12-15,17H,9H2,1-3H3/t10-,12+,13-,14+,15+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F)N=[N+]=[N-]
InChI: InChI=1S/C29H26FN5O4/c1-19-17-35(28(37)32-26(19)36)27-25(33-34-31)24(30)23(39-27)18-38-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23-25,27H,18H2,1H3,(H,32,36,37)/t23-,24-,25-,27-/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCC2=CC=CC=C2)C(C)C)CCOCCOCCO
InChI: InChI=1S/C24H37NO6/c1-4-30-24-20(10-12-28-14-15-29-13-11-26)21(18(2)3)16-22(31-24)23(27)25-17-19-8-6-5-7-9-19/h5-9,16,18,20-21,24,26H,4,10-15,17H2,1-3H3,(H,25,27)/t20-,21+,24+/m0/s1
SMILES: CCCCCCCNCC(=O)NC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)CNCCCCCCC)O)O)O)O)O)O
InChI: InChI=1S/C30H58N4O11/c1-3-5-7-9-11-13-31-17-21(35)33-15-19-23(37)25(39)27(41)29(43-19)45-30-28(42)26(40)24(38)20(44-30)16-34-22(36)18-32-14-12-10-8-6-4-2/h19-20,23-32,37-42H,3-18H2,1-2H3,(H,33,35)(H,34,36)/t19-,20-,23-,24-,25-,26+,27-,28-,29-,30?/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C21H32O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h14-19,24H,4-11H2,1-3H3/t14-,15-,16+,17+,18+,19-,20+,21-/m0/s1
SMILES: CC1=C(C(=NO1)C)CSC2=CC=CC=C2C(=O)N[C@@H]3C[C@H]4CC[C@@]3(C4(C)C)C
InChI: InChI=1S/C23H30N2O2S/c1-14-18(15(2)27-25-14)13-28-19-9-7-6-8-17(19)21(26)24-20-12-16-10-11-23(20,5)22(16,3)4/h6-9,16,20H,10-13H2,1-5H3,(H,24,26)/t16-,20-,23+/m1/s1
SMILES: CC(=O)N1[C@@H]([C@@H]2C(=N1)C3CC[NH+]2CC3)C4=CC=C(C=C4)F
InChI: InChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/p+1/t15-,16+/m1/s1
SMILES: C[C@@H]([C@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)NC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OC(=O)C3=CC=C(C=C3)C=CC(=O)N(C)C)OC(O2)(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C45H53N3O11/c1-28(50)39(42(54)46-34(27-49)22-24-38(52)58-44(2,3)4)47-41(53)31-25-35(56-43(55)30-20-17-29(18-21-30)19-23-37(51)48(5)6)40-36(26-31)57-45(59-40,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-21,23,26,28,34-36,39-40,49-50H,22,24-25,27H2,1-6H3,(H,46,54)(H,47,53)/t28-,34-,35+,36+,39+,40-/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)N2[C@@H]([C@@H]3CCC4=CC=CC=C4C3=N2)C5=CC=CC=C5Cl
InChI: InChI=1S/C25H22ClN3O/c1-16-10-13-18(14-11-16)27-25(30)29-24(20-8-4-5-9-22(20)26)21-15-12-17-6-2-3-7-19(17)23(21)28-29/h2-11,13-14,21,24H,12,15H2,1H3,(H,27,30)/t21-,24-/m1/s1
SMILES: CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C)C(C)C
InChI: InChI=1S/C29H50O2/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-21,23-27,30-31H,6-8,10-18H2,1-5H3/t20-,21-,23-,24+,25-,26-,27+,28+,29+/m0/s1
SMILES: C1CC2CCC1[C@H]([C@@H]2C(=O)[O-])C(=O)NC3=CC=C(C=C3)C(=O)N4CCOCC4
InChI: InChI=1S/C21H26N2O5/c24-19(17-13-1-3-14(4-2-13)18(17)21(26)27)22-16-7-5-15(6-8-16)20(25)23-9-11-28-12-10-23/h5-8,13-14,17-18H,1-4,9-12H2,(H,22,24)(H,26,27)/p-1/t13?,14?,17-,18-/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C18H21NO5S/c1-4-24-18(23)12-8(2)9(3)25-16(12)19-15(20)13-10-5-6-11(7-10)14(13)17(21)22/h5-6,10-11,13-14H,4,7H2,1-3H3,(H,19,20)(H,21,22)/p-1/t10-,11+,13+,14+/m1/s1
SMILES: CC(=O)[C@H]1[C@@H](CC(=CC1=O)C2=CC=CO2)C3=CC(=CC=C3)Br
InChI: InChI=1S/C18H15BrO3/c1-11(20)18-15(12-4-2-5-14(19)8-12)9-13(10-16(18)21)17-6-3-7-22-17/h2-8,10,15,18H,9H2,1H3/t15-,18-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1COC3=C4C5=CC=CC=C5SC4=CC=C3)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C23H21NO5S/c1-11-14(21(23(27)28)24-20(11)18(12(2)25)22(24)26)10-29-15-7-5-9-17-19(15)13-6-3-4-8-16(13)30-17/h3-9,11-12,18,20,25H,10H2,1-2H3,(H,27,28)/t11-,12+,18+,20+/m0/s1
SMILES: C[C@H]1C[C@H]([C@H]2[C@@]3([C@@]1([C@@H](C(=O)CC3)C(=O)C)C)O2)OC(=O)[C@@](C4=CC=CC=C4)(C(F)(F)F)OC
InChI: InChI=1S/C24H27F3O6/c1-13-12-17(19-22(33-19)11-10-16(29)18(14(2)28)21(13,22)3)32-20(30)23(31-4,24(25,26)27)15-8-6-5-7-9-15/h5-9,13,17-19H,10-12H2,1-4H3/t13-,17+,18+,19-,21-,22-,23-/m0/s1
SMILES: CC1=CC=C(C=C1)CN([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C33H37IN2O7/c1-21-8-10-23(11-9-21)19-36(30(39)16-22-6-4-3-5-7-22)27-17-25(33(41)35-12-13-37)18-28(31(27)40)43-32-26(34)14-24(20-38)15-29(32)42-2/h3-11,14-15,18,27-28,31,37-38,40H,12-13,16-17,19-20H2,1-2H3,(H,35,41)/t27-,28+,31+/m1/s1
SMILES: C=CCOC(=O)C1C(=CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CS3)COC(=O)C4=C5N=NN(C(=O)N5C=N4)CCCl
InChI: InChI=1S/C24H22ClN7O7S2/c1-2-7-38-23(36)18-13(10-39-22(35)16-19-28-29-31(6-5-25)24(37)30(19)12-26-16)11-41-21-17(20(34)32(18)21)27-15(33)9-14-4-3-8-40-14/h2-4,8,11-12,17-18,21H,1,5-7,9-10H2,(H,27,33)/t17-,18?,21-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)N=O)NC4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H22N6O8/c1-11(29)33-9-15-17(34-12(2)30)18(35-13(3)31)21(36-15)28-10-23-16-19(24-14-7-5-4-6-8-14)25-22(27-32)26-20(16)28/h4-8,10,15,17-18,21H,9H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
SMILES: C/C=C/[C@@H]1[C@@H]([C@@H](C[C@@H](O1)[C@H]2COC(O2)(C)C)O)C
InChI: InChI=1S/C14H24O4/c1-5-6-11-9(2)10(15)7-12(17-11)13-8-16-14(3,4)18-13/h5-6,9-13,15H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,12-,13-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5[N+](=O)[O-])OC)OC
InChI: InChI=1S/C27H25N3O7/c1-4-16-10-12-17(13-11-16)28-26(31)23-24(19-14-21(35-2)22(36-3)15-20(19)30(33)34)29(37-25(23)27(28)32)18-8-6-5-7-9-18/h5-15,23-25H,4H2,1-3H3/t23-,24+,25-/m0/s1
SMILES: COC1=CC=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C14H18O6/c1-17-9-4-2-8(3-5-9)14-18-7-11-13(20-14)12(16)10(6-15)19-11/h2-5,10-16H,6-7H2,1H3/t10-,11+,12-,13-,14?/m1/s1
SMILES: C[C@@]12C[C@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI: InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13?,14-,15+,16-,18+,19?,20-,21+,22+,23+/m1/s1
SMILES: CC(=O)[C@@H]1C[C@]2(C(=O)N([C@@]1(O2)C)[C@@H](CC3=CC=CC=C3)C(=O)OC)C(=O)OC
InChI: InChI=1S/C20H23NO7/c1-12(22)14-11-20(18(25)27-4)17(24)21(19(14,2)28-20)15(16(23)26-3)10-13-8-6-5-7-9-13/h5-9,14-15H,10-11H2,1-4H3/t14-,15-,19+,20-/m0/s1
SMILES: COC(=O)[C@@H]1C(=C(S[C@]1(C2=CC=CC=C2)C3=NC4=CC=CC=C4N3)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C27H22N2O4S/c1-32-24(30)21-22(25(31)33-2)27(18-13-7-4-8-14-18,34-23(21)17-11-5-3-6-12-17)26-28-19-15-9-10-16-20(19)29-26/h3-16,22H,1-2H3,(H,28,29)/t22-,27-/m0/s1
SMILES: C[C@@H]1CC[C@H](C/C=C/C(=O)O[C@]23[C@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O
InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,22-24,26-27,31,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8+/t18-,19+,22-,23+,24-,26+,27+,29+/m0/s1
SMILES: CCOC(=O)C[C@H]1[C@@H](N(C[C@]1(CO)[N+](=O)[O-])CC2=CC=CC=C2)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H38N2O6Si/c1-7-30-21(27)13-19-20(15-31-32(5,6)22(2,3)4)24(14-18-11-9-8-10-12-18)16-23(19,17-26)25(28)29/h8-12,19-20,26H,7,13-17H2,1-6H3/t19-,20-,23+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H](CC(=O)O2)C3(SCCCS3)C4=CC(=C(C=C4)OC)O[Si](C)(C)C(C)(C)C)C(C)C
InChI: InChI=1S/C31H50O5S2Si/c1-20(2)23-13-11-21(3)17-26(23)34-29-24(19-28(32)35-29)31(37-15-10-16-38-31)22-12-14-25(33-7)27(18-22)36-39(8,9)30(4,5)6/h12,14,18,20-21,23-24,26,29H,10-11,13,15-17,19H2,1-9H3/t21-,23+,24-,26-,29-/m1/s1
SMILES: CCOC(=O)[C@@H]1CCC(=O)C2[C@]1(C3C(CC2)C4=CC=CC=C4N3)C
InChI: InChI=1S/C20H25NO3/c1-3-24-19(23)15-10-11-17(22)14-9-8-13-12-6-4-5-7-16(12)21-18(13)20(14,15)2/h4-7,13-15,18,21H,3,8-11H2,1-2H3/t13?,14?,15-,18?,20+/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@H]3N2
InChI: InChI=1S/C17H22ClN3O2/c1-10-6-7-11(18)8-14(10)20-16(22)9-15-17(23)21-13-5-3-2-4-12(13)19-15/h6-8,12-13,15,19H,2-5,9H2,1H3,(H,20,22)(H,21,23)/t12-,13-,15+/m1/s1
SMILES: CC1=C(N=C2C=C(C=CC2=N1)C(=O)N3CCC[C@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C20H25N3O/c1-13-14(2)22-18-12-16(9-10-17(18)21-13)20(24)23-11-5-7-15-6-3-4-8-19(15)23/h9-10,12,15,19H,3-8,11H2,1-2H3/t15-,19+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@H]1O)OCC4=CC=CC=C4
InChI: InChI=1S/C22H24O7/c1-14(23)27-20-19(25-12-15-8-4-2-5-9-15)18-17(28-21(20)24)13-26-22(29-18)16-10-6-3-7-11-16/h2-11,17-22,24H,12-13H2,1H3/t17-,18-,19+,20-,21-,22-/m1/s1
SMILES: C1C[C@@H]2CC3C[C@H](C1)N2[C@H]([C@H]3NCC4=CC=CC=C4Cl)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C30H33ClN2/c31-27-17-8-7-14-23(27)20-32-29-24-18-25-15-9-16-26(19-24)33(25)30(29)28(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-14,17,24-26,28-30,32H,9,15-16,18-20H2/t24?,25-,26+,29-,30-/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)NC5=CC=C(C=C5)OC6=CC=CC=C6)CSC7=CC=C(C=C7)NC(=O)C
InChI: InChI=1S/C47H45N3O6S/c1-31-44(30-57-43-25-21-39(22-26-43)49-32(2)52)55-46(56-45(31)36-13-11-33(29-51)12-14-36)37-17-15-35(16-18-37)38-8-6-7-34(27-38)28-48-47(53)50-40-19-23-42(24-20-40)54-41-9-4-3-5-10-41/h3-27,31,44-46,51H,28-30H2,1-2H3,(H,49,52)(H2,48,50,53)/t31-,44+,45+,46+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NCCSCC3=CSC=C3
InChI: InChI=1S/C18H24N2O3S2/c21-16(19-7-10-25-12-13-6-9-24-11-13)5-8-20-17(22)14-3-1-2-4-15(14)18(20)23/h6,9,11,14-15H,1-5,7-8,10,12H2,(H,19,21)/t14-,15+
SMILES: C1[C@@H]([C@@H]1C(=O)N/N=C(\CCC(=O)O)/C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H20N2O3/c23-19(24)12-11-18(15-9-5-2-6-10-15)21-22-20(25)17-13-16(17)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,25)(H,23,24)/b21-18+/t16-,17-/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]2[C@H](C[C@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@](C[C@@H](O3)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)CC#N)O)C)C)C)O)(C)O
InChI: InChI=1S/C38H66N2O11/c1-13-27-38(10,44)32(42)23(5)30-20(2)17-37(9,51-30)33(50-35-29(41)26(16-21(3)47-35)40(11)15-14-39)24(6)31(25(7)34(43)48-27)49-28-19-36(8,45-12)18-22(4)46-28/h20-33,35,41-42,44H,13,15-19H2,1-12H3/t20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,35-,36-,37-,38+/m0/s1
SMILES: CCOC(=O)N1C(=C([C@H](C(=C1C)C(=O)OC(C)(C)C)C2=CC=CC=C2)C3=N[C@H]([C@@H](O3)C4=CC=CC=C4)COC)C
InChI: InChI=1S/C32H38N2O6/c1-8-38-31(36)34-20(2)25(29-33-24(19-37-7)28(39-29)23-17-13-10-14-18-23)27(22-15-11-9-12-16-22)26(21(34)3)30(35)40-32(4,5)6/h9-18,24,27-28H,8,19H2,1-7H3/t24-,27+,28-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@H]2C3=NNC(=S)N3C4=CC=C(C=C4)OC
InChI: InChI=1S/C19H19N3OS/c1-12-3-5-13(6-4-12)16-11-17(16)18-20-21-19(24)22(18)14-7-9-15(23-2)10-8-14/h3-10,16-17H,11H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2[C@@H]([C@@H](C2=O)OC(=O)C)[C@@H]3[C@@H](C(=O)N3[C@@H](C)C4=CC=CC=C4)OC(=O)C
InChI: InChI=1S/C26H28N2O6/c1-15(19-11-7-5-8-12-19)27-21(23(25(27)31)33-17(3)29)22-24(34-18(4)30)26(32)28(22)16(2)20-13-9-6-10-14-20/h5-16,21-24H,1-4H3/t15-,16-,21+,22+,23-,24-/m0/s1
SMILES: C[C@H](CCCC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C30H46O5/c1-20(9-7-15-29(4,5)33)27-13-14-28-24(10-8-16-30(27,28)6)12-11-23-17-25(34-21(2)31)19-26(18-23)35-22(3)32/h11-13,20,25-26,28,33H,7-10,14-19H2,1-6H3/b24-12+/t20-,25-,26-,28+,30-/m1/s1
SMILES: C1=CC(=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4C=CC3[C@@H]5[C@H]4C(=O)N(C5=O)C6=CC=CC(=C6)C(=O)O)C(=O)O
InChI: InChI=1S/C26H18N2O8/c29-21-17-15-7-8-16(18(17)22(30)27(21)13-5-1-3-11(9-13)25(33)34)20-19(15)23(31)28(24(20)32)14-6-2-4-12(10-14)26(35)36/h1-10,15-20H,(H,33,34)(H,35,36)/t15?,16?,17-,18+,19+,20-
SMILES: CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C
InChI: InChI=1S/C20H28N2O4S/c1-14(2)13-17-18(20(17,3)4)19(23)21-15-5-7-16(8-6-15)27(24,25)22-9-11-26-12-10-22/h5-8,13,17-18H,9-12H2,1-4H3,(H,21,23)/t17-,18-/m1/s1
SMILES: C[C@@H](C(=O)C1=CC=CC=C1)OC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C29H23NO5/c1-16(27(32)17-9-3-2-4-10-17)35-22(31)15-30-28(33)25-23-18-11-5-6-12-19(18)24(26(25)29(30)34)21-14-8-7-13-20(21)23/h2-14,16,23-26H,15H2,1H3/t16-,23?,24?,25-,26-/m0/s1
SMILES: CC1([C@@H](N2[C@@H](S1=O)[C@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C29H24N2O6S/c1-29(2)23(28(35)37-22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)31-26(34)21(27(31)38(29)36)30-24(32)19-15-9-10-16-20(19)25(30)33/h3-16,21-23,27H,1-2H3/t21-,23-,27-,38?/m0/s1
SMILES: C1[C@H]2[C@]13C(=CC4=CC=CC=C4C3=O)N(C2)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8N7
InChI: InChI=1S/C31H22N4O3/c36-28-22-7-3-1-5-17(22)14-27-31(28)15-20(31)16-35(27)30(38)26-13-19-11-21(9-10-24(19)34-26)32-29(37)25-12-18-6-2-4-8-23(18)33-25/h1-14,20,33-34H,15-16H2,(H,32,37)/t20-,31+/m1/s1
SMILES: CC(C)(C)OC(=O)N1C(=O)C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OC(C)(C)C)CS(=O)(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C33H41N3O10S/c1-32(2,3)45-30(39)36-26(37)17-18-35(29(36)38)27-19-24(25(44-27)20-43-31(40)46-33(4,5)6)21-47(41,42)34-28(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-18,24-25,27-28,34H,19-21H2,1-6H3/t24-,25-,27-/m1/s1
SMILES: CC(=O)[C@@H]([C@H]1CC(=C)C[C@@H]2[C@@H]1OC(O2)(C)C)NS(=O)(=O)CC[Si](C)(C)C
InChI: InChI=1S/C18H33NO5SSi/c1-12-10-14(17-15(11-12)23-18(3,4)24-17)16(13(2)20)19-25(21,22)8-9-26(5,6)7/h14-17,19H,1,8-11H2,2-7H3/t14-,15-,16+,17-/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=CC(=C(C(=C5)Br)O)OC)C(=O)N(C4=O)C(=O)OC)Cl
InChI: InChI=1S/C24H21BrCl2N2O8/c1-28-20(33)23(26)8-12-10(4-5-11-15(12)19(32)29(18(11)31)22(35)37-3)16(24(23,27)21(28)34)9-6-13(25)17(30)14(7-9)36-2/h4,6-7,11-12,15-16,30H,5,8H2,1-3H3/t11-,12+,15-,16-,23+,24-/m0/s1
SMILES: C[C@]12CCCC(C1[C@H]([C@@H]([C@@]([C@@H]2/C=C/[C@](C)(C=C)O)(C)O)O)O)(C)C
InChI: InChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3/b12-9+/t13-,14-,15?,16+,18+,19-,20+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)CN(C)C(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C23H31N3O5/c1-24(2)17-10-8-16(9-11-17)14-25(3)20(27)15-31-21(28)12-13-26-22(29)18-6-4-5-7-19(18)23(26)30/h8-11,18-19H,4-7,12-15H2,1-3H3/t18-,19-/m1/s1
SMILES: C(CCCC[C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)CCCCC(=O)CCCO
InChI: InChI=1S/C18H35NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18-/m1/s1
SMILES: CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4
InChI: InChI=1S/C17H19NO3.C14H12O3S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2,4,10-11,16,19H,3,5-8H2,1H3;2-9H,1H3,(H,16,17)/t10-,11+,16-,17-;/m0./s1
SMILES: CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C22H31N3O5/c1-5-24(13-16-9-10-17(29-3)18(12-16)30-4)19(26)14-25-20(27)22(23-21(25)28)11-7-6-8-15(22)2/h9-10,12,15H,5-8,11,13-14H2,1-4H3,(H,23,28)/t15-,22+/m0/s1
SMILES: CC1=CC(=CC(=C1C(=O)C2=CC=C(C=C2)C#N)C)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O
InChI: InChI=1S/C21H21NO6/c1-11-7-15(28-21-20(26)19(25)16(23)10-27-21)8-12(2)17(11)18(24)14-5-3-13(9-22)4-6-14/h3-8,16,19-21,23,25-26H,10H2,1-2H3/t16-,19-,20+,21+/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)Cl
InChI: InChI=1S/C16H16ClNO3/c1-7-2-3-9(6-11(7)17)18-15(19)13-8-4-10-12(5-8)21-16(20)14(10)13/h2-3,6,8,10,12-14H,4-5H2,1H3,(H,18,19)/t8-,10+,12+,13-,14-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1[C@@H]3[C@H]2SC4=C([C@H]3/C=C/C5=CC=CC=C5[N+](=O)[O-])SC(=O)N4
InChI: InChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)/b8-7+/t11-,12+,13-,15-,16-/m0/s1
SMILES: C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)[C@H]1O)C=C
InChI: InChI=1S/C20H30O2/c1-6-19(4)12-9-14-13(17(19)22)7-8-15-18(2,3)11-10-16(21)20(14,15)5/h6-7,14-15,17,22H,1,8-12H2,2-5H3/t14-,15-,17+,19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)OC)O)OC)C(=O)N(C5=O)C8=CC(=C(C(=C8)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
InChI: InChI=1S/C43H40N6O11/c1-22-11-13-25(14-12-22)44-47-40(52)30-21-29-27(36(23-17-33(59-4)38(50)34(18-23)60-5)43(30,42(47)54)24-9-7-6-8-10-24)15-16-28-35(29)41(53)46(39(28)51)26-19-31(48(55)56)37(45(2)3)32(20-26)49(57)58/h6-15,17-20,28-30,35-36,44,50H,16,21H2,1-5H3/t28-,29+,30-,35-,36-,43+/m0/s1
SMILES: CC1([C@H]2[C@@H](C3=C(O1)C=CC(=C3)C#N)N(CCO2)C(=O)C4=CC=C(C=C4)O)C
InChI: InChI=1S/C21H20N2O4/c1-21(2)19-18(16-11-13(12-22)3-8-17(16)27-21)23(9-10-26-19)20(25)14-4-6-15(24)7-5-14/h3-8,11,18-19,24H,9-10H2,1-2H3/t18-,19-/m1/s1
SMILES: C1[C@]23C=C[C@H](O2)[C@H]([C@@H]3C(=O)N1CC4=C(C(=CC=C4)Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C16H13Cl2NO4/c17-9-3-1-2-8(13(9)18)6-19-7-16-5-4-10(23-16)11(15(21)22)12(16)14(19)20/h1-5,10-12H,6-7H2,(H,21,22)/p-1/t10-,11+,12+,16-/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C
InChI: InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
SMILES: CCCCN1C(=O)[C@@]2(CC3=C([NH+]=C4C=CC(=CC4=C3)C)N5[C@@H]2CCCC5)C(=O)NC1=O
InChI: InChI=1S/C24H28N4O3/c1-3-4-10-28-22(30)24(21(29)26-23(28)31)14-17-13-16-12-15(2)8-9-18(16)25-20(17)27-11-6-5-7-19(24)27/h8-9,12-13,19H,3-7,10-11,14H2,1-2H3,(H,26,29,31)/p+1/t19-,24-/m1/s1
SMILES: C[C@]12CC[C@@H](C([C@]13C[C@@H]([C@H]2CC3=O)O)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H36O3Si/c1-17(2,3)24(7,8)23-16-9-10-19(6)13-11-15(22)20(19,12-14(13)21)18(16,4)5/h13-14,16,21H,9-12H2,1-8H3/t13-,14+,16+,19-,20-/m1/s1
SMILES: CC(=O)C12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C27H21NO4/c1-15(29)27-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)27)23-24(27)26(31)28(25(23)30)16-11-13-17(32-2)14-12-16/h3-14,22-24H,1-2H3/t22?,23-,24-,27?/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)OP6(=O)OCC7(CO6)[C@@H](C[C@H](O7)N8C=C(C(=O)NC8=O)C)O
InChI: InChI=1S/C42H45N4O14P/c1-25-20-45(39(50)43-37(25)48)35-18-32(60-61(52)56-23-41(24-57-61)34(47)19-36(59-41)46-21-26(2)38(49)44-40(46)51)33(58-35)22-55-42(27-8-6-5-7-9-27,28-10-14-30(53-3)15-11-28)29-12-16-31(54-4)17-13-29/h5-17,20-21,32-36,47H,18-19,22-24H2,1-4H3,(H,43,48,50)(H,44,49,51)/t32-,33+,34+,35+,36-,41?,61?/m0/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N/N=C/2\CC[C@H]3CCCC[C@H]3C2)[N+](=O)[O-]
InChI: InChI=1S/C17H23N3O4S/c1-12-6-9-16(11-17(12)20(21)22)25(23,24)19-18-15-8-7-13-4-2-3-5-14(13)10-15/h6,9,11,13-14,19H,2-5,7-8,10H2,1H3/b18-15+/t13-,14+/m1/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)/t10-,11+/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)N)C(=O)O
InChI: InChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24+,28+,36-/m1/s1
SMILES: CC(=CC/C=C(\C)/[C@@H]1CC(CO[C@H]1C2=CC=CC=C2)(C)C)C
InChI: InChI=1S/C21H30O/c1-16(2)10-9-11-17(3)19-14-21(4,5)15-22-20(19)18-12-7-6-8-13-18/h6-8,10-13,19-20H,9,14-15H2,1-5H3/b17-11+/t19-,20-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NC3=CC=CC=C3C=C2
InChI: InChI=1S/C19H24N2OS/c1-13-7-3-5-9-16(13)21-19(22)14(2)23-18-12-11-15-8-4-6-10-17(15)20-18/h4,6,8,10-14,16H,3,5,7,9H2,1-2H3,(H,21,22)/t13-,14+,16+/m0/s1
SMILES: C[C@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCS[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C28H43N3O6S3/c1-18-24(11-13-40(18,35)36)37-27(34)29-21(17-39-20-8-6-5-7-9-20)23(32)16-31-15-19-10-12-38-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22-,23+,24+,25-/m0/s1
SMILES: C1CC(C1)C2=CC=C(C=C2)CC3=CC=CC=C3O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI: InChI=1S/C24H30O5/c25-14-19-13-21(23(27)24(28)22(19)26)29-20-7-2-1-4-18(20)12-15-8-10-17(11-9-15)16-5-3-6-16/h1-2,4,7-11,16,19,21-28H,3,5-6,12-14H2/t19-,21-,22-,23+,24+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12-,13+,14+,15-/m1/s1