EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C[C@@]([C@@H]2C(=O)OC(C)C)(C)O)C(=O)OC(C)C)O
InChI: InChI=1S/C23H32O8/c1-7-29-17-10-14(8-9-15(17)24)18-19(21(26)30-12(2)3)16(25)11-23(6,28)20(18)22(27)31-13(4)5/h8-10,12-13,18-20,24,28H,7,11H2,1-6H3/t18-,19+,20+,23-/m1/s1
SMILES: CC1([C@]2(CC[C@]1([C@@H]2Br)C(=O)NC3=CC=CC=N3)C(Br)Br)C
InChI: InChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(21)20-9-5-3-4-8-19-9/h3-5,8,10-11H,6-7H2,1-2H3,(H,19,20,21)/t10-,14+,15+/m1/s1
SMILES: C1CC(C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI: InChI=1S/C14H19N5O3/c20-5-10-9(21)4-11(22-10)19-7-17-12-13(15-6-16-14(12)19)18-8-2-1-3-8/h6-11,20-21H,1-5H2,(H,15,16,18)/t9-,10+,11+/m0/s1
SMILES: C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11+,12+,13-,14+/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC(=C6)Br)O)Cl)C7=C(C(=C(C(=C7F)F)F)F)F)Cl
InChI: InChI=1S/C34H22BrCl2F5N2O5/c1-2-13-3-6-15(7-4-13)43-29(46)17-9-8-16-19(21(17)30(43)47)12-33(36)31(48)44(28-26(41)24(39)23(38)25(40)27(28)42)32(49)34(33,37)22(16)18-11-14(35)5-10-20(18)45/h3-8,10-11,17,19,21-22,45H,2,9,12H2,1H3/t17-,19+,21-,22+,33+,34-/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)O[C@H]3[C@H](CC4)OC(=O)C7=CN=CC=C7
InChI: InChI=1S/C29H27N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-6,8,11-12,15-16,20-21,23,26H,7,9-10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1
SMILES: CC[C@@H]1CC(=C2[C@@]3([C@H]1N(CC3)CC4=CC=CC=C4)C5=CC=CC=C5N2)C(=O)OC
InChI: InChI=1S/C25H28N2O2/c1-3-18-15-19(24(28)29-2)22-25(20-11-7-8-12-21(20)26-22)13-14-27(23(18)25)16-17-9-5-4-6-10-17/h4-12,18,23,26H,3,13-16H2,1-2H3/t18-,23+,25+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OS(=O)(=O)C)O
InChI: InChI=1S/C27H33N5O6SSi/c1-27(2,3)40(18-11-7-5-8-12-18,19-13-9-6-10-14-19)36-15-20-22(33)23(38-39(4,34)35)26(37-20)32-17-31-21-24(28)29-16-30-25(21)32/h5-14,16-17,20,22-23,26,33H,15H2,1-4H3,(H2,28,29,30)/t20-,22-,23+,26-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4=C[C@H](CC[C@@]43C)O)C
InChI: InChI=1S/C27H44O/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/h17-19,21,23-24,28H,6-16H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1
SMILES: C1CC(=O)[C@@H]2C[C@@H]3[C@@]2(C1)C(=O)O[C@H](C(=O)OCC3)CC4=CC=CC=C4
InChI: InChI=1S/C20H22O5/c21-16-7-4-9-20-14(12-15(16)20)8-10-24-18(22)17(25-19(20)23)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,17H,4,7-12H2/t14-,15+,17+,20-/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C(=N[C@@H]3C(=O)[O-])C4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C22H14N2O6/c25-18-11-8-4-5-9-12(11)19(26)15(18)16-13-14(17(23-16)22(29)30)21(28)24(20(13)27)10-6-2-1-3-7-10/h1-9,13-15,17H,(H,29,30)/p-1/t13-,14+,17+/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)NC5=C(N1)C(=O)C5=O
InChI: InChI=1S/C14H13N7O4/c15-12-8-13(18-2-17-12)21(3-19-8)14-11(24)5-4(25-14)1-16-6-7(20-5)10(23)9(6)22/h2-5,11,14,16,20,24H,1H2,(H2,15,17,18)/t4-,5-,11-,14-/m1/s1
SMILES: CCCC(=O)N[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O
InChI: InChI=1S/C10H19NO6/c1-2-3-6(13)11-10-9(16)8(15)7(14)5(4-12)17-10/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7+,8+,9+,10+/m0/s1
SMILES: C1CCN(CC1)C(=O)[C@@H]2CC=CC[C@@H]2C(=O)NC3=CC=C(C=C3)S(=O)(=O)N
InChI: InChI=1S/C19H25N3O4S/c20-27(25,26)15-10-8-14(9-11-15)21-18(23)16-6-2-3-7-17(16)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H2,20,25,26)/t16-,17+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@@H]3CC[C@@H]4C[C@H]3OC4=O
InChI: InChI=1S/C23H28O3Si/c1-23(2,3)27(18-10-6-4-7-11-18,19-12-8-5-9-13-19)26-20-15-14-17-16-21(20)25-22(17)24/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21-/m1/s1
SMILES: C=CCOP(=O)(CC1([C@H]([C@@H]([C@@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5
InChI: InChI=1S/C37H41O8P/c1-2-23-43-46(39,44-27-33-21-13-6-14-22-33)29-37(38)36(42-26-32-19-11-5-12-20-32)35(41-25-31-17-9-4-10-18-31)34(45-37)28-40-24-30-15-7-3-8-16-30/h2-22,34-36,38H,1,23-29H2/t34-,35+,36-,37?,46?/m0/s1
SMILES: C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@@H]1O4)C)OC(=O)C)C)\C)OC)(NC(=O)O2)O
InChI: InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22+,23-,24+,27-,29+,30+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H]([NH2+]1)C[NH3+])O)O)O.[Cl-].[Cl-]
InChI: InChI=1S/C7H16N2O3.2ClH/c1-3-5(10)7(12)6(11)4(2-8)9-3;;/h3-7,9-12H,2,8H2,1H3;2*1H/t3-,4-,5+,6+,7+;;/m0../s1
SMILES: CCOC(=O)C12[C@@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC(=O)C)C(C=C1C)([C@@H]5[C@H]2C(=O)N(C5=O)C6=CC=C(C=C6)OC(=O)C)C
InChI: InChI=1S/C33H30N2O10/c1-6-43-31(42)33-16(2)15-32(5,23-25(33)29(40)34(27(23)38)19-7-11-21(12-8-19)44-17(3)36)24-26(33)30(41)35(28(24)39)20-9-13-22(14-10-20)45-18(4)37/h7-15,23-26H,6H2,1-5H3/t23-,24-,25-,26+,32?,33?/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@@H]4[C@@H]3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C18H15ClN2O3/c19-10-3-1-9(2-4-10)15(22)20-21-16(23)13-11-5-6-12(14(13)17(21)24)18(11)7-8-18/h1-6,11-14H,7-8H2,(H,20,22)/t11-,12+,13-,14-/m1/s1
SMILES: CC1([C@H]2CC[C@@]13CS(=O)(=O)N([C@H]3C2)C(=O)[C@H](C#N)C4=CC=CC=C4)C
InChI: InChI=1S/C19H22N2O3S/c1-18(2)14-8-9-19(18)12-25(23,24)21(16(19)10-14)17(22)15(11-20)13-6-4-3-5-7-13/h3-7,14-16H,8-10,12H2,1-2H3/t14-,15+,16-,19-/m0/s1
SMILES: CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC/C=C/CS[C@@H]2CCCN[C@@H]2C(=O)N[C@H](C(=O)N1)C)O
InChI: InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20-,21+/m1/s1
SMILES: C1CC[C@]23CCN([C@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=NC=C5
InChI: InChI=1S/C23H28N2O/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2/t20-,22-,23-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CCCC[C@]3(CCN2CC(=O)N)O
InChI: InChI=1S/C19H28N2O4/c1-24-13-6-7-16(25-2)14(11-13)18-15-5-3-4-8-19(15,23)9-10-21(18)12-17(20)22/h6-7,11,15,18,23H,3-5,8-10,12H2,1-2H3,(H2,20,22)/t15-,18-,19-/m1/s1
SMILES: C[Si](C)(C)C#C[C@@H]1[C@@H](CCCCO1)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChI: InChI=1S/C11H20O2Si.6CO.2Co/c1-14(2,3)9-7-11-10(12)6-4-5-8-13-11;6*1-2;;/h10-12H,4-6,8H2,1-3H3;;;;;;;;/t10-,11-;;;;;;;;/m1......../s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H](C(P2(=O)O)O)O)O)O
InChI: InChI=1S/C13H19O7P/c14-10-9(7-20-6-8-4-2-1-3-5-8)21(18,19)13(17)12(16)11(10)15/h1-5,9-17H,6-7H2,(H,18,19)/t9-,10-,11+,12+,13?/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-19,21,27H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,21+,23-,24-/m1/s1
SMILES: CC1=C2[C@@H](C3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)C56C[C@]7([C@@H]8C[C@@H]8C(=C)C7[C@H](C5=C(C(=O)O6)C)O)C)C)O
InChI: InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19?,20?,23-,24-,27+,28+,29-,30?/m1/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C21H22N2O4/c1-14-11-17(14)21(26)27-13-19(24)23-18-10-6-5-9-16(18)20(25)22-12-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3,(H,22,25)(H,23,24)/t14-,17+/m1/s1
SMILES: C[C@@]1(CC[C@H]2[C@H]([C@@H]1CC(=C)C=O)CCC3=C2C=CC(=C3)OC)C(=O)O
InChI: InChI=1S/C21H26O4/c1-13(12-22)10-19-18-6-4-14-11-15(25-3)5-7-16(14)17(18)8-9-21(19,2)20(23)24/h5,7,11-12,17-19H,1,4,6,8-10H2,2-3H3,(H,23,24)/t17-,18-,19+,21+/m1/s1
SMILES: CC1([C@H]([C@@H]1C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C=C(Cl)Cl)C
InChI: InChI=1S/C20H24Cl2N2O3/c1-20(2)14(10-17(21)22)18(20)19(25)24-7-5-23(6-8-24)11-13-3-4-15-16(9-13)27-12-26-15/h3-4,9-10,14,18H,5-8,11-12H2,1-2H3/p+1/t14-,18+/m0/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OC8=CC=C(C=C8)[N+](=O)[O-])OCC=C)C
InChI: InChI=1S/C56H59FN4O12/c1-4-29-69-56-52(59(34-38-12-16-41(57)17-13-38)55(64)72-44-23-20-43(21-24-44)61(67)68)33-50(58-70-35-39-14-18-42(19-15-39)60(65)66)48-31-40(9-5-7-27-62)47(10-6-8-28-63)53(54(48)56)49-32-46(25-26-51(49)73-56)71-45-22-11-36(2)37(3)30-45/h4,11-26,30-32,40,47,52-54,62-63H,1,5-10,27-29,33-35H2,2-3H3/t40-,47+,52-,53+,54+,56+/m0/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
InChI: InChI=1S/C37H51NO9/c1-20-28(47-30(42)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(8)32(20)33(45-23(4)40)26-18-29(44-22(3)39)21(2)31(36(26,6)7)34(35(37)43)46-24(5)41/h11-15,26-29,32-35,43H,1,16-19H2,2-10H3/t26-,27+,28-,29-,32-,33+,34+,35-,37+/m0/s1
SMILES: CSC1=C(C=C2C(=C1)C(=O)N(C=N2)CC(=O)C[C@H]3[C@@H](CCCN3)O)Br
InChI: InChI=1S/C17H20BrN3O3S/c1-25-16-6-11-13(7-12(16)18)20-9-21(17(11)24)8-10(22)5-14-15(23)3-2-4-19-14/h6-7,9,14-15,19,23H,2-5,8H2,1H3/t14-,15+/m0/s1
SMILES: CC(C)(C)OC(=O)NCC(=O)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC)O)O)O
InChI: InChI=1S/C14H25NO9/c1-14(2,3)24-13(20)15-5-8(16)22-6-7-9(17)10(18)11(19)12(21-4)23-7/h7,9-12,17-19H,5-6H2,1-4H3,(H,15,20)/t7-,9-,10-,11-,12+/m0/s1
SMILES: CCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@H]2[C@@H]1C3=CC4=C(C=C3)OCO4)O
InChI: InChI=1S/C21H30N2O4/c1-2-10-22-19(24)13-23-11-9-21(25)8-4-3-5-16(21)20(23)15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,20,25H,2-5,8-11,13-14H2,1H3,(H,22,24)/p+1/t16-,20-,21-/m0/s1
SMILES: CCC[C@H]1[C@@H]([C@H]2[C@@H](C[C@@H]([C@H]2C1=O)COC(=O)C)COC(=O)C)C
InChI: InChI=1S/C18H28O5/c1-5-6-15-10(2)16-13(8-22-11(3)19)7-14(9-23-12(4)20)17(16)18(15)21/h10,13-17H,5-9H2,1-4H3/t10-,13-,14+,15-,16-,17+/m0/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)Br)O)C)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C29H25BrClFN2O5/c1-3-33-25(36)16-7-6-15-17(23(16)27(33)38)12-19-26(37)34(14-5-8-21(32)20(31)11-14)28(39)29(19,2)24(15)18-10-13(30)4-9-22(18)35/h4-6,8-11,16-17,19,23-24,35H,3,7,12H2,1-2H3/t16-,17+,19-,23-,24+,29+/m0/s1
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC9=NC1=CC=CC=C1N9
InChI: InChI=1S/C51H45N5O6/c57-28-29-61-37-25-23-36(24-26-37)47-51(38-30-33(22-27-39(38)55-50(51)60)21-20-32-12-4-1-5-13-32)43(48(58)52-31-42-53-40-18-10-11-19-41(40)54-42)45-49(59)62-46(35-16-8-3-9-17-35)44(56(45)47)34-14-6-2-7-15-34/h2-3,6-12,14-19,22-27,30,43-47,57H,1,4-5,13,28-29,31H2,(H,52,58)(H,53,54)(H,55,60)/t43-,44-,45-,46+,47+,51-/m1/s1
SMILES: CC[C@@H]1[C@@]2(C3C(C(=O)O2)N(CC3(C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OCC#C)C)C)CC=C)C
InChI: InChI=1S/C38H58N2O10/c1-13-16-40-20-36(8)30-27(40)34(45)50-38(30,10)26(15-3)48-33(44)24(7)28(41)23(6)32(37(9,46-17-14-2)19-21(4)31(36)43)49-35-29(42)25(39(11)12)18-22(5)47-35/h2,13,21-27,29-30,32,35,42H,1,15-20H2,3-12H3/t21-,22-,23+,24-,25+,26-,27?,29-,30?,32-,35+,36?,37+,38-/m1/s1
SMILES: COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2CC3=CC=CC=C3
InChI: InChI=1S/C18H24N2O3S/c1-23-16(21)10-6-5-9-15-17-14(12-24-15)19-18(22)20(17)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,17H,5-6,9-12H2,1H3,(H,19,22)/t14-,15-,17-/m0/s1
SMILES: CC1=CCC[C@@]2(C1=C[C@H]3[C@H](C2)OC(=O)[C@H]3C[NH+]4CCN(CC4)C5=CC=CC(=C5C)C)C
InChI: InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3/p+1/t21-,22+,25+,27+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)O)C
InChI: InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16?,18+,19+/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\N[C@@H](CC5=CC=CC=C5)C(=O)O)/C4=C(C3=O)O)COC)C)C
InChI: InChI=1S/C32H35NO10/c1-16(34)42-21-13-31(2)19(10-11-22(31)35)24-26(21)32(3)23(15-41-4)43-30(40)18(25(32)28(37)27(24)36)14-33-20(29(38)39)12-17-8-6-5-7-9-17/h5-9,14,19-21,23,33,37H,10-13,15H2,1-4H3,(H,38,39)/b18-14-/t19-,20-,21+,23+,31-,32-/m0/s1
SMILES: CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC3=CN=CC=C3
InChI: InChI=1S/C32H46N4O7S/c1-20(2)27(21(3)4)35-26(37)17-25-28(43-25)24(16-22-12-9-8-10-13-22)34-30(38)29(32(5,6)44(7,40)41)36-31(39)42-19-23-14-11-15-33-18-23/h8-15,18,20-21,24-25,27-29H,16-17,19H2,1-7H3,(H,34,38)(H,35,37)(H,36,39)/t24-,25-,28+,29+/m0/s1
SMILES: COC1=CC2=C(C=C1)OC[C@@H]([C@](S2)(CC(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)OC)O
InChI: InChI=1S/C24H28N2O6S/c1-30-18-8-9-19-20(14-18)33-24(23(29)31-2,21(27)16-32-19)15-22(28)26-12-10-25(11-13-26)17-6-4-3-5-7-17/h3-9,14,21,27H,10-13,15-16H2,1-2H3/t21-,24+/m0/s1
SMILES: CC1=C[C@H]2[C@H](C2(C)C)C[C@H]1COC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C18H20N2O6/c1-10-4-15-16(18(15,2)3)7-12(10)9-26-17(21)11-5-13(19(22)23)8-14(6-11)20(24)25/h4-6,8,12,15-16H,7,9H2,1-3H3/t12-,15-,16+/m0/s1
SMILES: CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@@H]3CC[C@@]2([C@@H]1C(=O)C)C)C
InChI: InChI=1S/C23H34O2/c1-5-15-12-20-18-7-6-16-13-17(25)8-10-22(16,3)19(18)9-11-23(20,4)21(15)14(2)24/h13,15,18-21H,5-12H2,1-4H3/t15-,18-,19-,20+,21-,22+,23+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C30H29N5O2/c1-29(2,3)22-11-9-21(10-12-22)26-25-16-35(28(36)37-17-20-7-5-4-6-8-20)14-13-23(25)24(15-31)27(34)30(26,18-32)19-33/h4-13,25-26H,14,16-17,34H2,1-3H3/t25-,26-/m1/s1
SMILES: C1COC[C@H]2N1C3=CC=CC=C3C[C@]24C(=O)NC(=O)N(C4=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C21H18FN3O4/c22-14-5-7-15(8-6-14)25-19(27)21(18(26)23-20(25)28)11-13-3-1-2-4-16(13)24-9-10-29-12-17(21)24/h1-8,17H,9-12H2,(H,23,26,28)/t17-,21-/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)NP8OCC9(S8)CCCCC9
InChI: InChI=1S/C45H47N6O6PS/c1-53-35-20-16-33(17-21-35)45(32-14-8-4-9-15-32,34-18-22-36(54-2)23-19-34)55-27-38-37(50-58-56-28-44(59-58)24-10-5-11-25-44)26-39(57-38)51-30-48-40-41(46-29-47-42(40)51)49-43(52)31-12-6-3-7-13-31/h3-4,6-9,12-23,29-30,37-39,50H,5,10-11,24-28H2,1-2H3,(H,46,47,49,52)/t37-,38+,39+,58?/m0/s1
SMILES: C[C@H](CCCC(C)C)[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)OC(=O)C)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C33H54O6/c1-20(2)10-9-11-21(3)27-12-13-28-26-18-30(38-23(5)35)33(39-24(6)36)19-25(37-22(4)34)14-17-32(33,8)29(26)15-16-31(27,28)7/h20-21,25-30H,9-19H2,1-8H3/t21-,25+,26-,27+,28+,29-,30-,31-,32-,33+/m1/s1
SMILES: CC1([C@H]([C@H]2CC[C@]3(C2)[C@H]1C(CCC3)O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C21H30O2/c1-20(2)18-17(22)9-6-11-21(18)12-10-16(13-21)19(20)23-14-15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,6,9-14H2,1-2H3/t16-,17?,18-,19-,21+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C21H30FN3O3S/c22-18-7-9-19(10-8-18)29(27,28)25-14-12-23(13-15-25)21(26)16-24-11-3-5-17-4-1-2-6-20(17)24/h7-10,17,20H,1-6,11-16H2/p+1/t17-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H25FN2O3S/c1-15-2-10-20(11-3-15)29(27,28)25(19-8-6-18(23)7-9-19)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17+,21+/m0/s1
SMILES: CCCCCCCCCC#CCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C(Cl)Cl)O
InChI: InChI=1S/C26H43Cl2NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(31)18(29-25(35)24(27)28)17-36-26-23(34)22(33)21(32)20(16-30)37-26/h14-15,18-24,26,30-34H,2-9,12-13,16-17H2,1H3,(H,29,35)/b15-14+/t18-,19+,20+,21+,22-,23+,26+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)C5=NC6=CC=CC=C6C(=C5)OC
InChI: InChI=1S/C29H29N7O5/c1-16(17-8-4-3-5-9-17)33-26-24-27(31-14-30-26)36(15-32-24)29-23(25(38)22(13-37)41-29)35-28(39)20-12-21(40-2)18-10-6-7-11-19(18)34-20/h3-12,14-16,22-23,25,29,37-38H,13H2,1-2H3,(H,35,39)(H,30,31,33)/t16-,22-,23-,25-,29-/m1/s1
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CCNCC)C)\C)C
InChI: InChI=1S/C33H58N2O7/c1-10-29-22(5)16-20(3)12-13-27(36)21(4)17-25(14-15-34-11-2)32(24(7)28(37)19-30(38)41-29)42-33-31(39)26(35(8)9)18-23(6)40-33/h12-13,16,21-26,28-29,31-34,37,39H,10-11,14-15,17-19H2,1-9H3/b13-12+,20-16+/t21-,22+,23-,24+,25+,26+,28?,29-,31-,32-,33+/m1/s1
SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
InChI: InChI=1S/C22H29FO5.C17H22N4O/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t12-,15?,16?,17+,19+,20+,21+,22+;11?,12-,13+/m1./s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@]1(P(=O)(OC)OC)[S@@](=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C21H25O6PS/c1-5-27-20(22)19-18(16-9-7-6-8-10-16)21(19,28(23,25-3)26-4)29(24)17-13-11-15(2)12-14-17/h6-14,18-19H,5H2,1-4H3/t18-,19+,21+,29+/m1/s1
SMILES: CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=CC(=C2)/C=C\C3=CC(=C(C(=C3)OC)OC)OC)OC)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
InChI: InChI=1S/C40H54O14/c1-21(2)36(41)49-20-31-33(52-37(42)22(3)4)34(53-38(43)23(5)6)35(54-39(44)24(7)8)40(51-31)50-28-17-25(15-16-27(28)45-9)13-14-26-18-29(46-10)32(48-12)30(19-26)47-11/h13-19,21-24,31,33-35,40H,20H2,1-12H3/b14-13-/t31-,33-,34+,35-,40-/m1/s1
SMILES: CC1=CC2=C(C=C1)N(C(=O)[C@@]23[C@]4([C@@H](C[NH+]3C)C5=CC=CO5)C(=O)N(C(=S)S4)CC6=CC=CO6)C
InChI: InChI=1S/C25H23N3O4S2/c1-15-8-9-19-17(12-15)24(21(29)27(19)3)25(18(14-26(24)2)20-7-5-11-32-20)22(30)28(23(33)34-25)13-16-6-4-10-31-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-,24+,25-/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=CC=C(C=C2)CC3=CC=CC=C3Cl
InChI: InChI=1S/C24H25ClO8/c1-14(26)30-21-13-29-24(23(32-16(3)28)22(21)31-15(2)27)33-19-10-8-17(9-11-19)12-18-6-4-5-7-20(18)25/h4-11,21-24H,12-13H2,1-3H3/t21-,22+,23-,24+/m1/s1
SMILES: CC1=CC(=CC=C1)CN2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C16H24N2O3S/c1-13-3-2-4-14(9-13)10-17-5-7-18(8-6-17)15-11-22(20,21)12-16(15)19/h2-4,9,15-16,19H,5-8,10-12H2,1H3/t15-,16-/m0/s1
SMILES: C1C[C@@H]2[C@H](N(N=C2/C(=C/C3=CC=C(C=C3)Br)/C1)C(=O)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Br
InChI: InChI=1S/C27H21Br2ClN2O/c28-20-12-8-17(9-13-20)16-19-4-3-6-23-25(19)31-32(26(23)18-10-14-21(29)15-11-18)27(33)22-5-1-2-7-24(22)30/h1-2,5,7-16,23,26H,3-4,6H2/b19-16+/t23-,26+/m0/s1
SMILES: C[C@@]12COC3=C([C@@H]1C4=C(NC(=O)S4)SC2)C=C(C=C3)Br
InChI: InChI=1S/C14H12BrNO2S2/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17)/t10-,14+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
InChI: InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=C(C=C6)OC)O)C(=O)N(C5=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8)C(=O)N(C3=O)NC1=C(C=C(C=C1)Cl)Cl
InChI: InChI=1S/C47H36Cl2N4O8/c1-59-29-15-10-26(11-16-29)47-33(44(56)53(46(47)58)51-35-19-12-27(48)22-34(35)49)23-32-30(41(47)25-9-20-39(60-2)37(54)21-25)17-18-31-40(32)45(57)52(43(31)55)28-13-7-24(8-14-28)42-50-36-5-3-4-6-38(36)61-42/h3-17,19-22,31-33,40-41,51,54H,18,23H2,1-2H3/t31-,32+,33-,40-,41-,47+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@H](C2)NCCN)CS(=O)(=O)N3CCC4(CCC5=CC=CC=C54)CC3)C
InChI: InChI=1S/C25H39N3O2S/c1-23(2)20-8-10-25(23,22(17-20)27-14-13-26)18-31(29,30)28-15-11-24(12-16-28)9-7-19-5-3-4-6-21(19)24/h3-6,20,22,27H,7-18,26H2,1-2H3/t20-,22+,25-/m1/s1
SMILES: CC1CCC(NCC1)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
InChI: InChI=1S/C17H31ClN2O5S/c1-8-4-5-10(19-7-6-8)16(24)20-11(9(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8?,9?,10?,11?,12-,13+,14+,15+,17+/m0/s1
SMILES: COC1=C(C=C(C=C1)CCN2C(=O)[C@H]3[C@H](N[C@@]4([C@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CC(=O)N)OC
InChI: InChI=1S/C25H25ClN4O6/c1-35-17-6-3-12(9-18(17)36-2)7-8-30-22(32)20-16(11-19(27)31)29-25(21(20)23(30)33)14-10-13(26)4-5-15(14)28-24(25)34/h3-6,9-10,16,20-21,29H,7-8,11H2,1-2H3,(H2,27,31)(H,28,34)/t16-,20+,21-,25-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@@H](CC(=O)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC(O2)(C)C)C
InChI: InChI=1S/C23H30O7/c1-8-12(2)20(25)28-17-11-23(7)18(29-22(5,6)30-23)10-15(24)13(3)9-16-19(17)14(4)21(26)27-16/h8-9,16-19H,4,10-11H2,1-3,5-7H3/b12-8-,13-9-/t16-,17-,18-,19+,23-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)CO)C[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C57H62O11/c1-41(59)66-55-49(67-50(33-58)53(62-36-44-24-12-4-13-25-44)57(55)65-39-47-30-18-7-19-31-47)32-48-52(61-35-43-22-10-3-11-23-43)56(64-38-46-28-16-6-17-29-46)54(63-37-45-26-14-5-15-27-45)51(68-48)40-60-34-42-20-8-2-9-21-42/h2-31,48-58H,32-40H2,1H3/t48-,49-,50-,51-,52+,53-,54-,55-,56-,57+/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C)OC2=C3CC4COC(=O)[C@@H]4[C@@H](C3=CC5=C2OCO5)C6=CC(=C(C(=C6)OC)O)OC)C(=O)OC)OC(=O)C
InChI: InChI=1S/C34H36O17/c1-13(35)47-28-29(48-14(2)36)31(49-15(3)37)34(51-30(28)33(40)43-6)50-26-19-7-17-11-44-32(39)24(17)23(18(19)10-22-27(26)46-12-45-22)16-8-20(41-4)25(38)21(9-16)42-5/h8-10,17,23-24,28-31,34,38H,7,11-12H2,1-6H3/t17?,23-,24+,28+,29+,30+,31-,34?/m1/s1
SMILES: CC1(CC2=C([C@H]([C@H](O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)/C(=N\NC4=CC=CC=C4)/C1)C
InChI: InChI=1S/C22H22ClN3O3/c1-22(2)12-17(25-24-16-6-4-3-5-7-16)20-18(13-22)29-21(26(27)28)19(20)14-8-10-15(23)11-9-14/h3-11,19,21,24H,12-13H2,1-2H3/b25-17-/t19-,21+/m1/s1
SMILES: CCOC1=N[C@H](C(=N[C@@H]1[C@H]([C@@H]2[C@H](OC(O2)(C)C)C)O)OCC)C(C)C
InChI: InChI=1S/C18H32N2O5/c1-8-22-16-12(10(3)4)19-17(23-9-2)13(20-16)14(21)15-11(5)24-18(6,7)25-15/h10-15,21H,8-9H2,1-7H3/t11-,12+,13-,14-,15+/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)CP(C2=CC=CC=C2)C3=CC=CC=C3)C[C]4[CH][CH][CH][CH]4)C.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.Cl[Ru+]
InChI: InChI=1S/C24H26O2P.C18H15P.ClH.Ru/c1-24(2)25-22(17-19-11-9-10-12-19)23(26-24)18-27(20-13-5-3-6-14-20)21-15-7-4-8-16-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3-16,22-23H,17-18H2,1-2H3;1-15H;1H;/q;;;+2/p-1/t22-,23-;;;/m0.../s1
SMILES: C[C@]12CCCC[C@@]13C=C[C@@]2([C@H]4[C@@H]3C(=O)C[C@@H](C4=O)CC#C)C5=CC=C(C=C5)OC
InChI: InChI=1S/C26H28O3/c1-4-7-17-16-20(27)21-22(23(17)28)26(18-8-10-19(29-3)11-9-18)15-14-25(21)13-6-5-12-24(25,26)2/h1,8-11,14-15,17,21-22H,5-7,12-13,16H2,2-3H3/t17-,21-,22-,24-,25-,26-/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=CC(=C(C=C3)F)F
InChI: InChI=1S/C17H18F2N2O3/c1-10-4-2-3-7-17(10)15(23)21(16(24)20-17)9-14(22)11-5-6-12(18)13(19)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,20,24)/t10-,17-/m1/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H20N2O3/c1-14-7-5-12-18-19(14)22(27)24(21(18)26)17-11-6-8-15(13-17)20(25)23-16-9-3-2-4-10-16/h2-11,13-14,18-19H,12H2,1H3,(H,23,25)/t14-,18+,19-/m1/s1
SMILES: C[C@H](CI)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C3C4=C(CS3(=O)=O)[C@H](C[C@@H](C4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C34H61IO4SSi2/c1-23(21-35)28-15-16-29-24(14-13-17-34(28,29)8)18-31-26-19-25(38-41(9,10)32(2,3)4)20-30(27(26)22-40(31,36)37)39-42(11,12)33(5,6)7/h18,23,25,28-31H,13-17,19-22H2,1-12H3/b24-18+/t23-,25-,28-,29+,30+,31?,34-/m1/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CC=NCC4=CC=CC=C4)/C
InChI: InChI=1S/C34H46N2O6S/c1-21-10-9-13-26-28(41-26)17-27(42-31(38)18-29(37)34(4,5)33(40)23(3)32(21)39)22(2)16-25-20-43-30(36-25)14-15-35-19-24-11-7-6-8-12-24/h6-8,11-12,15-16,20-21,23,26-29,32,37,39H,9-10,13-14,17-19H2,1-5H3/b22-16+,35-15?/t21-,23+,26+,27-,28-,29-,32-/m0/s1