EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCC(CC2)N3CCCCC3)C4=CN(C5=CC=CC=C54)C(=O)C)CCOCCOCCO
InChI: InChI=1S/C34H49N3O7/c1-3-43-34-28(13-19-41-21-22-42-20-18-38)29(30-24-37(25(2)39)31-10-6-5-9-27(30)31)23-32(44-34)33(40)36-16-11-26(12-17-36)35-14-7-4-8-15-35/h5-6,9-10,23-24,26,28-29,34,38H,3-4,7-8,11-22H2,1-2H3/t28-,29+,34-/m1/s1
SMILES: CC1(C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O)C
InChI: InChI=1S/C13H18O6/c1-11(2)6-13(19-10(11)15)9(14)8-7(5-16-13)17-12(3,4)18-8/h7-8H,5-6H2,1-4H3/t7-,8-,13+/m1/s1
SMILES: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(C(=O)O)N
InChI: InChI=1S/C19H20FNO3.C2H5NO2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;3-1-2(4)5/h1-6,9,14,17,21H,7-8,10-12H2;1,3H2,(H,4,5)/t14-,17-;/m0./s1
SMILES: CC1=CC=C(C=C1)[S@](=O)C2=CC(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C18H16O3S/c1-10-2-6-13(7-3-10)22(21)15-9-14(19)16-11-4-5-12(8-11)17(16)18(15)20/h2-7,9,11-12,16-17H,8H2,1H3/t11-,12+,16+,17+,22+/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C(=O)N2C3=CC=CC=C3)CC(=O)O
InChI: InChI=1S/C18H15NO4/c20-15(21)11-14-16(12-7-3-1-4-8-12)19(18(23)17(14)22)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,20,21)/t14-,16+/m0/s1
SMILES: C[C@H]\1[C@H]([NH2+][C@@H](C/C1=N\O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/p+1/b20-16+/t13-,17+,18+/m1/s1
SMILES: C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)Cl
InChI: InChI=1S/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
SMILES: CCCCC[C@H](/C=C/[C@@H]1[C@@H](C(=O)CC1N2C=CN=C2)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C23H34N2O4/c1-2-3-6-9-18(26)12-13-19-20(10-7-4-5-8-11-23(28)29)22(27)16-21(19)25-15-14-24-17-25/h4,7,12-15,17-21,26H,2-3,5-6,8-11,16H2,1H3,(H,28,29)/b7-4-,13-12+/t18-,19-,20+,21?/m1/s1
SMILES: CC1=C(NC(=C1CCC(=O)OC)C(=O)OC(C)(C)C)C[C@]2([C@@](CC(=O)N2)(C)CC(=O)OC)O
InChI: InChI=1S/C23H34N2O8/c1-13-14(8-9-17(27)31-6)19(20(29)33-21(2,3)4)24-15(13)10-23(30)22(5,11-16(26)25-23)12-18(28)32-7/h24,30H,8-12H2,1-7H3,(H,25,26)/t22-,23-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)CSC2=NC=CC(=O)N2)C(C)C
InChI: InChI=1S/C16H24N2O3S/c1-10(2)12-5-4-11(3)8-13(12)21-15(20)9-22-16-17-7-6-14(19)18-16/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12-,13+/m0/s1
SMILES: CC1=CC[C@@]2([C@H](C1)N(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C21H21NO4S/c1-15-12-13-21(20(23)26-2)17-10-6-7-11-18(17)22(19(21)14-15)27(24,25)16-8-4-3-5-9-16/h3-12,19H,13-14H2,1-2H3/t19-,21+/m0/s1
SMILES: C1[C@H](N(C2=CC=CC=C2N3[C@]1([C@H](C3=O)OC4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=CC=CC=C6)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C36H27ClN2O3/c37-28-22-20-25(21-23-28)32-24-36(27-14-6-2-7-15-27)33(42-29-16-8-3-9-17-29)35(41)39(36)31-19-11-10-18-30(31)38(32)34(40)26-12-4-1-5-13-26/h1-23,32-33H,24H2/t32-,33-,36-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)C
InChI: InChI=1S/C20H30N2O5S/c1-13-7-6-8-18(15(13)3)21-19(23)12-27-20(24)17-11-16(10-9-14(17)2)28(25,26)22(4)5/h9-11,13,15,18H,6-8,12H2,1-5H3,(H,21,23)/t13-,15-,18+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC4=C(C=CC=C4N)C=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C32H48N4O5Si2/c1-31(2,3)42(7,8)39-20-26-25(41-43(9,10)32(4,5)6)19-28(40-26)36-17-16-27(35-30(36)38)34-29(37)22-15-14-21-12-11-13-24(33)23(21)18-22/h11-18,25-26,28H,19-20,33H2,1-10H3,(H,34,35,37,38)/t25-,26+,28+/m0/s1
SMILES: CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=C(C=C34)Br)O)Br)C)O
InChI: InChI=1S/C20H24Br2O3/c1-10(23)20(25)8-6-15-12-3-4-13-14(9-16(21)18(24)17(13)22)11(12)5-7-19(15,20)2/h9,11-12,15,24-25H,3-8H2,1-2H3/t11-,12+,15-,19-,20+/m0/s1
SMILES: C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@H]6CCC[C@@H]4N6
InChI: InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15+,16+,17-,18-,19+,20+/m0/s1
SMILES: C[C@@]12CC[C@H](C1(C)C)C[C@H]2NC[C@@H](COCC3=CC=CC=C3F)O
InChI: InChI=1S/C20H30FNO2/c1-19(2)15-8-9-20(19,3)18(10-15)22-11-16(23)13-24-12-14-6-4-5-7-17(14)21/h4-7,15-16,18,22-23H,8-13H2,1-3H3/t15-,16-,18+,20-/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@@H]([C@H](C1=O)C)C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C
InChI: InChI=1S/C23H31N3O/c1-15-21(17-7-11-19(12-8-17)25(3)4)24-22(16(2)23(15)27)18-9-13-20(14-10-18)26(5)6/h7-16,21-22,24H,1-6H3/t15-,16-,21-,22+/m1/s1
SMILES: C=CCO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OCCC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O
InChI: InChI=1S/C50H50O8/c1-2-31-53-48-46(51)45(36-57-50(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42)58-49(47(48)52)54-32-30-37-28-29-43(55-34-38-18-8-3-9-19-38)44(33-37)56-35-39-20-10-4-11-21-39/h2-29,33,45-49,51-52H,1,30-32,34-36H2/t45-,46-,47-,48+,49-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H]([C@@H](O1)N2C=NC(=C2I)C#N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H38IN3O3Si2/c1-20(2,3)29(7,8)26-13-15-11-17(28-30(9,10)21(4,5)6)19(27-15)25-14-24-16(12-23)18(25)22/h14-15,17,19H,11,13H2,1-10H3/t15-,17+,19+/m0/s1
SMILES: COC1=C(C=C(C=C1)CN2CCN(CC2)C[C@@H]3C[C@H]4C[C@H]3C=C4)OC
InChI: InChI=1S/C21H30N2O2/c1-24-20-6-4-17(13-21(20)25-2)14-22-7-9-23(10-8-22)15-19-12-16-3-5-18(19)11-16/h3-6,13,16,18-19H,7-12,14-15H2,1-2H3/t16-,18-,19+/m1/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H16N2O3/c17-14(10-3-5-12(6-4-10)16(18)19)15-13-8-9-1-2-11(13)7-9/h3-6,9,11,13H,1-2,7-8H2,(H,15,17)/t9-,11-,13-/m0/s1
SMILES: CC(=O)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+/m0/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)C
InChI: InChI=1S/C21H26N2O5/c1-13-6-5-9-17(14(13)2)22-18(24)12-28-19(25)10-11-23-20(26)15-7-3-4-8-16(15)21(23)27/h5-6,9,15-16H,3-4,7-8,10-12H2,1-2H3,(H,22,24)/t15-,16-/m1/s1
SMILES: C1C[C@H]([C@]2(C1)C[C@H](C[C@@H]2O)N3C=NC4=C(N=CN=C43)N)O
InChI: InChI=1S/C14H19N5O2/c15-12-11-13(17-6-16-12)19(7-18-11)8-4-10(21)14(5-8)3-1-2-9(14)20/h6-10,20-21H,1-5H2,(H2,15,16,17)/t8-,9+,10-,14-/m0/s1
SMILES: CC[C@H]([C@@H]([C@H]([C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2COC(=O)C4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C
InChI: InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22?,23-,24+,25-,26-,28+,29+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)C
InChI: InChI=1S/C17H33N3O2/c1-11(2)18-16(21)10-20(6)14(5)17(22)19-15-9-7-8-12(3)13(15)4/h11-15H,7-10H2,1-6H3,(H,18,21)(H,19,22)/p+1/t12-,13+,14+,15+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2OC(=O)NN(C)C)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H30N2O3/c1-21-11-10-16-15-7-5-14(24)12-13(15)4-6-17(16)18(21)8-9-19(21)26-20(25)22-23(2)3/h5,7,12,16-19,24H,4,6,8-11H2,1-3H3,(H,22,25)/t16?,17?,18?,19-,21-/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=CC=CC=C2CC3=CC=C(C=C3)C(=O)N)O)O)O)CO
InChI: InChI=1S/C21H25NO6/c22-21(27)13-7-5-12(6-8-13)9-14-3-1-2-4-16(14)28-17-10-15(11-23)18(24)20(26)19(17)25/h1-8,15,17-20,23-26H,9-11H2,(H2,22,27)/t15-,17-,18-,19+,20+/m1/s1
SMILES: CC(=O)C1=CC[C@]2([C@H](C1)CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)C)C)C
InChI: InChI=1S/C23H34O3/c1-14(24)16-9-11-22(3)17(13-16)5-6-18-19-7-8-21(26-15(2)25)23(19,4)12-10-20(18)22/h9,17-21H,5-8,10-13H2,1-4H3/t17-,18-,19+,20+,21-,22-,23-/m0/s1
SMILES: C=C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=CC=CC=C32)CO)O)O
InChI: InChI=1S/C14H16N2O4/c1-2-14(19)12(18)11(7-17)20-13(14)16-8-15-9-5-3-4-6-10(9)16/h2-6,8,11-13,17-19H,1,7H2/t11-,12-,13-,14-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@H](/C=C(\COCC2=CC=C(C=C2)OC)/C=C)O)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C26H42O6Si/c1-10-19(16-29-17-20-11-13-21(28-7)14-12-20)15-22(27)24-23(31-26(5,6)32-24)18-30-33(8,9)25(2,3)4/h10-15,22-24,27H,1,16-18H2,2-9H3/b19-15-/t22-,23-,24-/m0/s1
SMILES: CCN(C1=CCCCC1)C(=O)COC(=O)CN2C(=O)[C@@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C21H31N3O5/c1-3-23(16-10-5-4-6-11-16)17(25)14-29-18(26)13-24-19(27)21(22-20(24)28)12-8-7-9-15(21)2/h10,15H,3-9,11-14H2,1-2H3,(H,22,28)/t15-,21-/m0/s1
SMILES: CCC1=NN(N=N1)[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)N5CC[C@H](C5)NS(=O)(=O)C)NCC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C32H39N11O4S/c1-3-26-37-40-43(38-26)25-16-24(28(44)29(25)45)42-19-34-27-30(33-17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21)35-32(36-31(27)42)41-15-14-22(18-41)39-48(2,46)47/h4-13,19,22-25,28-29,39,44-45H,3,14-18H2,1-2H3,(H,33,35,36)/t22-,24-,25+,28+,29-/m1/s1
SMILES: C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45C6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)CC(C(=C)C)O)(C)C
InChI: InChI=1S/C34H40O10/c1-15(2)20(35)12-18-24(36)22-25(37)19-13-32(41-9)14-21-31(7,8)44-33(29(32)40,11-10-16(3)28(38)39)34(19,21)43-27(22)23-26(18)42-17(4)30(23,5)6/h10,13,17,20-21,35-36H,1,11-12,14H2,2-9H3,(H,38,39)/b16-10-/t17-,20?,21?,32+,33+,34-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4(C3C[C@H](C4CO)O)C)O
InChI: InChI=1S/C20H34O3/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-20(2)16(14)10-18(23)17(20)11-21/h12-18,21-23H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,17?,18-,19+,20+/m1/s1
SMILES: CC(C)(C)OC(=O)NCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H27ClFN3O8/c1-23(2,3)36-22(32)26-9-19(29)34-12-17-16(33-11-13-4-6-14(24)7-5-13)8-18(35-17)28-10-15(25)20(30)27-21(28)31/h4-7,10,16-18H,8-9,11-12H2,1-3H3,(H,26,32)(H,27,30,31)/t16-,17+,18+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC1=C[C@@H]([C@@H](CC1)C(=O)OC)N2CCCC2
InChI: InChI=1S/C18H33NO3Si/c1-18(2,3)23(5,6)22-14-9-10-15(17(20)21-4)16(13-14)19-11-7-8-12-19/h13,15-16H,7-12H2,1-6H3/t15-,16+/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[Si](C)(C)C(C)(C)C)C)CNCCCCCCCCCCC(=O)OC
InChI: InChI=1S/C48H87NO3Si/c1-35(2)36-25-30-48(34-49-33-21-19-17-15-14-16-18-20-22-41(50)51-11)32-31-46(9)37(42(36)48)23-24-39-45(8)28-27-40(52-53(12,13)43(3,4)5)44(6,7)38(45)26-29-47(39,46)10/h36-40,42,49H,1,14-34H2,2-13H3/t36-,37+,38-,39+,40-,42+,45-,46+,47+,48+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Br)C(F)(F)Br)OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H16Br2F2O7/c1-5(18)21-4-8-10(22-6(2)19)11(23-7(3)20)9(12(14)24-8)13(15,16)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(C3=C(S2)CCC3)C(=O)N
InChI: InChI=1S/C15H18N2O4S/c1-7-5-9(7)15(20)21-6-11(18)17-14-12(13(16)19)8-3-2-4-10(8)22-14/h7,9H,2-6H2,1H3,(H2,16,19)(H,17,18)/t7-,9+/m0/s1
SMILES: COCCCN1C2=CC=CC=C2C=C1CN(C3CC3)C(=O)[C@H]4CNC[C@H]([C@@H]4C5=CC=CC(=C5)C6=CC=CC=C6)OC
InChI: InChI=1S/C35H41N3O3/c1-40-19-9-18-37-30(21-27-12-6-7-15-32(27)37)24-38(29-16-17-29)35(39)31-22-36-23-33(41-2)34(31)28-14-8-13-26(20-28)25-10-4-3-5-11-25/h3-8,10-15,20-21,29,31,33-34,36H,9,16-19,22-24H2,1-2H3/t31-,33+,34+/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NC2CC3CCC2C3)C4=CC=CC5=C4CC6=CC=CC=C65)CCCO
InChI: InChI=1S/C31H37NO4/c1-2-35-31-25(11-6-14-33)27(18-29(36-31)30(34)32-28-16-19-12-13-21(28)15-19)24-10-5-9-23-22-8-4-3-7-20(22)17-26(23)24/h3-5,7-10,18-19,21,25,27-28,31,33H,2,6,11-17H2,1H3,(H,32,34)/t19?,21?,25-,27+,28?,31+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)C3=CC=CC=C3)OC)N=[N+]=[N-]
InChI: InChI=1S/C16H19N3O6/c1-9(20)23-14-12(18-19-17)16(21-2)24-11-8-22-15(25-13(11)14)10-6-4-3-5-7-10/h3-7,11-16H,8H2,1-2H3/t11-,12+,13-,14-,15?,16+/m1/s1
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)OC2[C@@H](C(O[C@H](C2O[C@H]3[C@H](C([C@H](C(O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)OC(=O)[C@H](C)CC)OC5[C@H](O1)OC([C@@H](C5O)O)C)CO)O
InChI: InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26+,27?,28?,29?,30-,31?,33-,34-,35+,36?,37?,38-,39-,40?,41?,42?,43?,44-,47-,48-,49-,50-/m0/s1
SMILES: CC1=CC=C(C=C1)CNC(=O)[C@H](C)OC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-13-7-9-15(10-8-13)11-22-19(25)14(2)28-18(24)12-23-20(26)16-5-3-4-6-17(16)21(23)27/h3-4,7-10,14,16-17H,5-6,11-12H2,1-2H3,(H,22,25)/t14-,16-,17+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)CCCCCCCC(=O)N(C)CC5=CC=CC=C5
InChI: InChI=1S/C35H53NO3/c1-34-20-18-28(37)23-27(34)22-26(33-29-16-17-31(38)35(29,2)21-19-30(33)34)14-10-5-4-6-11-15-32(39)36(3)24-25-12-8-7-9-13-25/h7-9,12-13,26-27,29-31,33,38H,4-6,10-11,14-24H2,1-3H3/t26-,27+,29+,30+,31+,33+,34+,35+/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@@H]2CC3=C(C=CC(=C3)OC)N[C@@H]2CN(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C32H34N2O3/c1-35-27-13-15-28(16-14-27)37-32-20-26-19-29(36-2)17-18-30(26)33-31(32)23-34(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-19,31-33H,20-23H2,1-2H3/t31-,32-/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CO[C@@H]4[C@@H]([C@H]([C@H](O4)[C@@H](COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C
InChI: InChI=1S/C46H54O11/c1-45(2)54-38-36(52-44-42(40(38)55-45)56-46(3,4)57-44)30-51-43-41(50-28-34-23-15-8-16-24-34)39(49-27-33-21-13-7-14-22-33)37(53-43)35(48-26-32-19-11-6-12-20-32)29-47-25-31-17-9-5-10-18-31/h5-24,35-44H,25-30H2,1-4H3/t35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1
SMILES: CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC(=C(C=C5)C(F)(F)F)F)NC6=CC=CC=C6
InChI: InChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-15-6-3-2-4-7-15)34(13-14-10-11-16(17(26)12-14)25(27,28)29)32-22(20)35-19-9-5-8-18(19)31-24(33)35/h2-4,6-7,10-12,18-19,30H,5,8-9,13H2,1H3/t18-,19+/m1/s1
SMILES: CN(C)CC[C@]12[C@H]([C@H](CCC1O)O)OC3=C(C=CC(=C23)CO)OC
InChI: InChI=1S/C18H27NO5/c1-19(2)9-8-18-14(22)7-5-12(21)17(18)24-16-13(23-3)6-4-11(10-20)15(16)18/h4,6,12,14,17,20-22H,5,7-10H2,1-3H3/t12-,14?,17-,18-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)OCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H20ClNO2/c17-13-7-5-11(6-8-13)10-20-16(19)15-9-12-3-1-2-4-14(12)18-15/h5-8,12,14-15,18H,1-4,9-10H2/t12-,14-,15-/m0/s1
SMILES: [B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C1CC[C@@H]([C@H](C1)[N+]2=CC3=CC=CC=C3CC2)OCC4=CC=CC=C4
InChI: InChI=1S/C24H20B.C22H26NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-8-18(9-3-1)17-24-22-13-7-6-12-21(22)23-15-14-19-10-4-5-11-20(19)16-23/h1-20H;1-5,8-11,16,21-22H,6-7,12-15,17H2/q-1;+1/t;21-,22-/m.0/s1
SMILES: CCC(C)CCCCCCCCCCC(=O)N[C@H]1C[C@H](CNC(=O)C2[C@H]([C@H](CN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)CO)C)O)O
InChI: InChI=1S/C48H77N7O14/c1-5-27(2)14-12-10-8-6-7-9-11-13-15-38(62)50-34-21-32(59)23-49-46(67)41-42(63)28(3)24-55(41)47(68)35(26-56)51-45(66)40(37(61)20-30-16-18-31(58)19-17-30)53-44(65)36-22-33(60)25-54(36)48(69)39(29(4)57)52-43(34)64/h16-19,27-29,32-37,39-42,56-61,63H,5-15,20-26H2,1-4H3,(H,49,67)(H,50,62)(H,51,66)(H,52,64)(H,53,65)/t27?,28-,29+,32+,33+,34-,35+,36-,37+,39-,40-,41?,42-/m0/s1
SMILES: CC(=O)OC[C@H]1[C@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC[C@]4(C)CO)C)C
InChI: InChI=1S/C22H34O4/c1-13(24)26-11-16-19-14-6-7-17-20(2,12-23)8-5-9-21(17,3)15(14)10-18(25)22(16,19)4/h14-17,19,23H,5-12H2,1-4H3/t14-,15+,16+,17+,19+,20-,21-,22+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1[NH2+]CC2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI: InChI=1S/C15H22N2O3/c1-11-5-3-4-6-14(11)16-10-12-9-13(17(18)19)7-8-15(12)20-2/h7-9,11,14,16H,3-6,10H2,1-2H3/p+1/t11-,14+/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2/C=N\NC(=O)C3=C(C4=C(S3)C=C(C=C4)F)Cl
InChI: InChI=1S/C17H16ClFN2OS/c18-15-13-4-3-12(19)7-14(13)23-16(15)17(22)21-20-8-11-6-9-1-2-10(11)5-9/h3-4,7-11H,1-2,5-6H2,(H,21,22)/b20-8-/t9-,10-,11-/m0/s1
SMILES: CC1=C[C@]2(CCC(=O)[C@]3([C@@H]1[C@@H]([C@H]2C4=CC=CC=C4)CO3)OC)OC
InChI: InChI=1S/C20H24O4/c1-13-11-19(22-2)10-9-16(21)20(23-3)17(13)15(12-24-20)18(19)14-7-5-4-6-8-14/h4-8,11,15,17-18H,9-10,12H2,1-3H3/t15-,17-,18+,19-,20-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3/C(=N\OCC5=CC=CC=C5)/C=C2C1)OC(=O)C6=CC=CC=C6)C)C
InChI: InChI=1S/C35H41NO5/c1-23(37)40-27-16-18-34(2)26(20-27)21-30(36-39-22-24-10-6-4-7-11-24)32-28-14-15-31(35(28,3)19-17-29(32)34)41-33(38)25-12-8-5-9-13-25/h4-13,21,27-29,31-32H,14-20,22H2,1-3H3/b36-30-/t27-,28?,29?,31-,32?,34-,35-/m0/s1
SMILES: CN(CC1=NC(=NO1)C2=CC=C(C=C2)C(F)(F)F)[C@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C15H16F3N3O4S/c1-21(11-7-26(23,24)8-12(11)22)6-13-19-14(20-25-13)9-2-4-10(5-3-9)15(16,17)18/h2-5,11-12,22H,6-8H2,1H3/t11-,12-/m0/s1
SMILES: C1C(O1)C[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C9H16O6/c10-2-6-8(12)9(13)7(11)5(15-6)1-4-3-14-4/h4-13H,1-3H2/t4?,5-,6-,7+,8-,9-/m1/s1
SMILES: C1C[NH+]2[C@@H]([C@@H]2C(=N1)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C17H16N2/c1-3-7-13(8-4-1)15-17-16(19(17)12-11-18-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/p+1/t16-,17+,19?/m1/s1
SMILES: CC(=C)[C@H]1CC23[C@](O2)([C@H]4[C@](O4)(O3)[C@@H]([C@H]5[C@@H](/C(=C/[C@@H]1O)/C(=O)O5)OC)C(=C)C)C(=O)OC
InChI: InChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7-/t12-,13+,14-,15-,16+,18+,20?,21+,22-/m1/s1
SMILES: CC(=O)OCC1CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C17H26O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-3,8-18,20-23H,4-6H2,1H3/t8?,9?,10?,11-,12?,13-,14+,15-,16?,17+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC4=CC=CO4)N=C(S3)NC(=O)CC5=CC=C(C=C5)OC)(C)CO)O
InChI: InChI=1S/C30H37N3O6S/c1-29-11-10-24(35)30(2,17-34)23(29)15-22-27(21(29)14-25(36)31-16-20-5-4-12-39-20)33-28(40-22)32-26(37)13-18-6-8-19(38-3)9-7-18/h4-9,12,21,23-24,34-35H,10-11,13-17H2,1-3H3,(H,31,36)(H,32,33,37)/t21-,23+,24-,29+,30+/m1/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)CC(C)C
InChI: InChI=1S/C22H24N2O3/c1-14(2)12-18-19-20(27-24(18)16-9-5-4-6-10-16)22(26)23(21(19)25)17-11-7-8-15(3)13-17/h4-11,13-14,18-20H,12H2,1-3H3/t18-,19+,20+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H17NO7/c21-14(11-5-6-15-16(7-11)27-10-26-15)9-25-17(22)8-20-18(23)12-3-1-2-4-13(12)19(20)24/h1-2,5-7,12-13H,3-4,8-10H2/t12-,13-/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C1(CCCC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI: InChI=1S/C30H46O3/c1-20(9-10-21(2)30(33)16-5-6-17-30)26-13-14-27-23(8-7-15-29(26,27)4)11-12-24-18-25(31)19-28(32)22(24)3/h9-12,20-21,25-28,31-33H,3,5-8,13-19H2,1-2,4H3/b10-9+,23-11+,24-12-/t20-,21+,25-,26-,27+,28+,29-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)CCC=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C37H40O6/c38-23-13-22-33-35(40-25-30-16-7-2-8-17-30)37(42-27-32-20-11-4-12-21-32)36(41-26-31-18-9-3-10-19-31)34(43-33)28-39-24-29-14-5-1-6-15-29/h1-12,14-21,23,33-37H,13,22,24-28H2/t33-,34-,35+,36+,37-/m1/s1
SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2C[C@H]3C[C@H]2C=C3
InChI: InChI=1S/C16H20N2O3S/c1-18(2)22(20,21)14-7-5-13(6-8-14)17-16(19)15-10-11-3-4-12(15)9-11/h3-8,11-12,15H,9-10H2,1-2H3,(H,17,19)/t11-,12-,15-/m1/s1
SMILES: C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(O2)(C)C
InChI: InChI=1S/C44H52O10/c1-30-36-39(54-44(2,3)53-36)41(49-28-34-23-15-8-16-24-34)43(50-30)52-37-35(29-46-25-31-17-9-5-10-18-31)51-42(45-4)40(48-27-33-21-13-7-14-22-33)38(37)47-26-32-19-11-6-12-20-32/h5-24,30,35-43H,25-29H2,1-4H3/t30-,35+,36-,37+,38-,39+,40+,41+,42-,43-/m0/s1
SMILES: COC(=O)C1CCN(CC1)C(=O)[C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CN4C=C(N=N4)C5=CC=CC=C5
InChI: InChI=1S/C24H31N5O3/c1-32-24(31)18-7-10-27(11-8-18)23(30)21-15-28-12-9-19(21)13-20(28)14-29-16-22(25-26-29)17-5-3-2-4-6-17/h2-6,16,18-21H,7-15H2,1H3/p+1/t19-,20-,21+/m1/s1
SMILES: CC1=CC=CC=C1N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)OC)OC
InChI: InChI=1S/C26H23ClN2O5/c1-15-6-4-5-7-20(15)29-23(19-13-12-18(32-2)14-21(19)33-3)22-24(34-29)26(31)28(25(22)30)17-10-8-16(27)9-11-17/h4-14,22-24H,1-3H3/t22-,23-,24+/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCC3
InChI: InChI=1S/C17H21N3O5S/c1-11-8-14(11)17(22)25-10-16(21)19-12-4-2-5-13(9-12)26(23,24)20-15-6-3-7-18-15/h2,4-5,9,11,14H,3,6-8,10H2,1H3,(H,18,20)(H,19,21)/t11-,14-/m1/s1
SMILES: CC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C50H56N2O12/c1-32-42-29-41(59-31-37-13-9-8-10-14-37)23-24-43(42)52(30-36-15-19-39(20-16-36)58-28-27-51-25-11-6-7-12-26-51)44(32)38-17-21-40(22-18-38)63-50-48(62-35(4)55)46(61-34(3)54)45(60-33(2)53)47(64-50)49(56)57-5/h8-10,13-24,29,45-48,50H,6-7,11-12,25-28,30-31H2,1-5H3/t45-,46-,47-,48+,50+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1CC2(C[C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)NC2=O
InChI: InChI=1S/C21H40N2O5Si2/c1-19(2,3)29(7,8)27-13-14-11-21(16(24)22-18(26)23-17(21)25)12-15(14)28-30(9,10)20(4,5)6/h14-15H,11-13H2,1-10H3,(H2,22,23,24,25,26)/t14-,15+/m1/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H](N3C=C(C=C[C@H]3C2(C#N)C#N)C#N)C(=O)C4CC4
InChI: InChI=1S/C22H18N4O2/c1-28-17-5-3-2-4-16(17)19-20(21(27)15-7-8-15)26-11-14(10-23)6-9-18(26)22(19,12-24)13-25/h2-6,9,11,15,18-20H,7-8H2,1H3/t18-,19+,20+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=CC(=C8)C(=O)O
InChI: InChI=1S/C39H27Cl2F3N4O7/c40-22-8-6-20(7-9-22)38-28(34(51)48(37(38)55)46-32-29(41)15-21(17-45-32)39(42,43)44)16-27-25(31(38)18-4-10-24(49)11-5-18)12-13-26-30(27)35(52)47(33(26)50)23-3-1-2-19(14-23)36(53)54/h1-12,14-15,17,26-28,30-31,49H,13,16H2,(H,45,46)(H,53,54)/t26-,27+,28-,30-,31-,38+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[NH+]2CCC[C@H]2C3=C(C=CC(=C3)OC)OC
InChI: InChI=1S/C21H32N2O3/c1-15-7-4-5-8-18(15)22-21(24)14-23-12-6-9-19(23)17-13-16(25-2)10-11-20(17)26-3/h10-11,13,15,18-19H,4-9,12,14H2,1-3H3,(H,22,24)/p+1/t15-,18+,19-/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C21H23N3O5/c1-13(19(26)23-15-8-6-14(12-22)7-9-15)29-18(25)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h6-9,13,16-17H,2-5,10-11H2,1H3,(H,23,26)/t13-,16+,17+/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC5=CC=CC(=N5)C)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)C6=CC=C(C=C6)C#N
InChI: InChI=1S/C48H60N4O9/c1-4-25-59-48-44(52(21-26-57-27-24-55)47(56)35-17-15-34(31-49)16-18-35)30-42(51-60-5-2)40-28-36(12-6-8-22-53)39(14-7-9-23-54)45(46(40)48)41-29-38(19-20-43(41)61-48)58-32-37-13-10-11-33(3)50-37/h4,10-11,13,15-20,28-29,36,39,44-46,53-55H,1,5-9,12,14,21-27,30,32H2,2-3H3/t36-,39+,44-,45+,46+,48+/m0/s1
SMILES: C[C@H]1[C@H]([C@](C[C@@H](O1)OC2CC(C(=O)C3=C(C4=C(C=CC5=C4OC6(C7C5OC(O7)(CC6(CO)O)C(OC)OC)O)C(=C23)OC)O)O)(C)O)OC(=O)C
InChI: InChI=1S/C34H42O17/c1-13-28(47-14(2)36)31(3,40)10-19(46-13)48-18-9-17(37)23(38)22-21(18)25(43-4)15-7-8-16-26(20(15)24(22)39)50-34(42)29-27(16)49-33(51-29,30(44-5)45-6)11-32(34,41)12-35/h7-8,13,17-19,27-30,35,37,39-42H,9-12H2,1-6H3/t13-,17?,18?,19-,27?,28+,29?,31+,32?,33?,34?/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)[C@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3
InChI: InChI=1S/C16H16ClNO3/c1-7-10(17)3-2-4-11(7)18-15(19)13-8-5-9-12(6-8)21-16(20)14(9)13/h2-4,8-9,12-14H,5-6H2,1H3,(H,18,19)/t8-,9+,12-,13+,14+/m1/s1
SMILES: CN1C=CC(=N1)NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F
InChI: InChI=1S/C24H34FN5O/c1-29-14-12-23(28-29)27-24(31)26-22-7-3-2-6-20(22)17-30-13-4-5-19(16-30)15-18-8-10-21(25)11-9-18/h8-12,14,19-20,22H,2-7,13,15-17H2,1H3,(H2,26,27,28,31)/t19-,20-,22+/m0/s1
SMILES: CC(C)[Si]1(OC[C@H]2[C@H](C[C@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H38ClN5O4Si2/c1-12(2)33(13(3)4)29-10-17-16(31-34(32-33,14(5)6)15(7)8)9-18(30-17)28-11-25-19-20(24)26-22(23)27-21(19)28/h11-18H,9-10H2,1-8H3,(H2,24,26,27)/t16-,17-,18-/m0/s1
SMILES: CCC[C@H]1[C@H](CCS1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C32H51N3O4S/c1-5-11-29-28(16-17-40-29)39-31(38)33-25(18-22-12-7-6-8-13-22)27(36)21-35-20-24-15-10-9-14-23(24)19-26(35)30(37)34-32(2,3)4/h6-8,12-13,23-29,36H,5,9-11,14-21H2,1-4H3,(H,33,38)(H,34,37)/t23-,24+,25-,26-,27+,28-,29-/m0/s1