EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=C)C[C@H]1[C@@]23C=C[C@@H](O2)[C@H]([C@H]3C(=O)N1CCC4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C21H23NO4/c1-13(2)12-16-21-10-8-15(26-21)17(20(24)25)18(21)19(23)22(16)11-9-14-6-4-3-5-7-14/h3-8,10,15-18H,1,9,11-12H2,2H3,(H,24,25)/t15-,16+,17-,18+,21-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C21H31N3O3/c1-16-4-2-3-5-18(16)22-21(25)14-24-10-8-23(9-11-24)13-17-6-7-19-20(12-17)27-15-26-19/h6-7,12,16,18H,2-5,8-11,13-15H2,1H3,(H,22,25)/p+2/t16-,18-/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H](C(O[C@@H]2[C@@H](C3=CN=CN3)OCC4=CC=CC=C4)O)O
InChI: InChI=1S/C22H24N2O5/c25-18-20(28-13-16-9-5-2-6-10-16)21(29-22(18)26)19(17-11-23-14-24-17)27-12-15-7-3-1-4-8-15/h1-11,14,18-22,25-26H,12-13H2,(H,23,24)/t18-,19-,20-,21-,22?/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(OC(=C2C#N)N3C=CC=C3)C
InChI: InChI=1S/C22H27N3O4/c1-13-8-7-9-18(14(13)2)24-20(26)16(4)29-22(27)19-15(3)28-21(17(19)12-23)25-10-5-6-11-25/h5-6,10-11,13-14,16,18H,7-9H2,1-4H3,(H,24,26)/t13-,14-,16+,18+/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)OC5=CC(=C(C=C5)C)C)CCCCO)CCCCO)OCC=C)N(CC6=CC7=C(C=C6)OCO7)C(=O)OC
InChI: InChI=1S/C47H58N2O10/c1-6-22-56-47-43(49(46(52)53-5)28-32-15-18-41-42(24-32)55-29-54-41)27-39(48-57-7-2)37-25-33(12-8-10-20-50)36(13-9-11-21-51)44(45(37)47)38-26-35(17-19-40(38)59-47)58-34-16-14-30(3)31(4)23-34/h6,14-19,23-26,33,36,43-45,50-51H,1,7-13,20-22,27-29H2,2-5H3/t33-,36+,43-,44+,45+,47+/m0/s1
SMILES: C[C@]12CCC(=O)[C@H]3[C@@]1(O3)CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC6=NN(N=C65)C7=CC=CC=C7)C
InChI: InChI=1S/C25H29N3O2/c1-23-11-9-17-16(8-13-25-22(30-25)20(29)10-12-24(17,25)2)18(23)14-19-21(23)27-28(26-19)15-6-4-3-5-7-15/h3-7,16-18,22H,8-14H2,1-2H3/t16-,17+,18+,22+,23+,24-,25+/m1/s1
SMILES: CCCCOC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OCCOCCI)OCCOCCI)OCCCC
InChI: InChI=1S/C23H44I2O8/c1-4-6-10-29-18-19-20(30-11-7-5-2)21(31-16-14-27-12-8-24)22(23(26-3)33-19)32-17-15-28-13-9-25/h19-23H,4-18H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
SMILES: CC1(O[C@H]([C@H](O1)/C=[N+](/C)\[O-])/C=C\C2=CC=CC=C2)C
InChI: InChI=1S/C15H19NO3/c1-15(2)18-13(14(19-15)11-16(3)17)10-9-12-7-5-4-6-8-12/h4-11,13-14H,1-3H3/b10-9-,16-11-/t13-,14+/m0/s1
SMILES: CCC(=O)C[C@H]([C@H](C)[C@H]1[C@H]([C@@H](O[Si](O1)(C(C)(C)C)C(C)(C)C)C(C)C)C)OCC2=CC=C(C=C2)OC
InChI: InChI=1S/C30H52O5Si/c1-13-24(31)18-26(33-19-23-14-16-25(32-12)17-15-23)21(4)28-22(5)27(20(2)3)34-36(35-28,29(6,7)8)30(9,10)11/h14-17,20-22,26-28H,13,18-19H2,1-12H3/t21-,22-,26+,27-,28-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1[C@H](COC(=O)C(C)(C)C)OCOC)C2=CC(=C(C=C2)OC)OC)[C@H](C)[C@H](/C(=C/[C@H](C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)/C)O
InChI: InChI=1S/C47H68O10Si/c1-31(28-55-58(47(8,9)10,36-20-16-14-17-21-36)37-22-18-15-19-23-37)26-32(2)41(48)33(3)42-34(4)43(40(54-30-50-11)29-53-45(49)46(5,6)7)57-44(56-42)35-24-25-38(51-12)39(27-35)52-13/h14-27,31,33-34,40-44,48H,28-30H2,1-13H3/b32-26+/t31-,33+,34+,40-,41-,42-,43-,44-/m0/s1
SMILES: CCOC(=O)C[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)OC(=O)C)C)C
InChI: InChI=1S/C27H42O4/c1-6-30-25(29)15-17(2)22-9-10-23-21-8-7-19-16-20(31-18(3)28)11-13-26(19,4)24(21)12-14-27(22,23)5/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20-,21+,22-,23-,24+,26-,27+/m0/s1
SMILES: CC(C)C(=O)OC\1COC(=O)/C1=C\C[C@@H]2C(=C)CCC3[C@]2(CC[C@H]([C@@]3(C)CO)O)C
InChI: InChI=1S/C24H36O6/c1-14(2)21(27)30-18-12-29-22(28)16(18)7-8-17-15(3)6-9-19-23(17,4)11-10-20(26)24(19,5)13-25/h7,14,17-20,25-26H,3,6,8-13H2,1-2,4-5H3/b16-7-/t17-,18?,19?,20-,23+,24+/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)[C@@H]3[C@H]4[C@H]5[C@H](C[C@@H](N5C)[C@@H]6N4[C@H]2CO6)[C@@H]7N3CCO7)OC
InChI: InChI=1S/C21H25N3O5/c1-8-17(25)13-12(18(26)19(8)27-3)11-7-29-21-10-6-9-14(22(10)2)16(24(11)21)15(13)23-4-5-28-20(9)23/h9-11,14-16,20-21H,4-7H2,1-3H3/t9-,10+,11-,14+,15+,16+,20+,21+/m0/s1
SMILES: CC(C)[C@@H]1[C@H](C(=C)C(=O)O1)[C@@H](C2=CC=CC=C2)O
InChI: InChI=1S/C15H18O3/c1-9(2)14-12(10(3)15(17)18-14)13(16)11-7-5-4-6-8-11/h4-9,12-14,16H,3H2,1-2H3/t12-,13-,14-/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=CC=C3C=C4CCC5[C@](O5)(CC[C@@H]6[C@@H]4CC6(C)C)C)OC7(O2)CC8=CC=CC=C8C7)O
InChI: InChI=1S/C51H66N2O11/c1-29(55)43(46(58)52-35(28-54)17-19-42(56)63-48(2,3)4)53-45(57)34-23-39(44-40(24-34)61-51(64-44)25-32-13-8-9-14-33(32)26-51)60-47(59)36-15-11-10-12-30(36)22-31-16-18-41-50(7,62-41)21-20-38-37(31)27-49(38,5)6/h8-15,22,24,29,35,37-41,43-44,54-55H,16-21,23,25-28H2,1-7H3,(H,52,58)(H,53,57)/t29-,35-,37+,38+,39+,40+,41?,43+,44-,50+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O1)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4)O)C
InChI: InChI=1S/C23H24O8/c1-23(2)30-19-16(25)17(28-21(26)13-9-5-3-6-10-13)15(24)18(20(19)31-23)29-22(27)14-11-7-4-8-12-14/h3-12,15-20,24-25H,1-2H3/t15-,16-,17-,18+,19-,20-/m1/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2O)C3=CN(C4=CC=CC=C43)C(=O)C)CCCO
InChI: InChI=1S/C27H30N2O6/c1-3-34-27-19(10-8-14-30)20(21-16-29(17(2)31)23-12-6-4-9-18(21)23)15-25(35-27)26(33)28-22-11-5-7-13-24(22)32/h4-7,9,11-13,15-16,19-20,27,30,32H,3,8,10,14H2,1-2H3,(H,28,33)/t19-,20+,27-/m0/s1
SMILES: C1[C@@H]([C@H](C(S1)(C2=CC=CC=C2)C3=CC=CC=C3)C#N)C#N
InChI: InChI=1S/C18H14N2S/c19-11-14-13-21-18(17(14)12-20,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,13H2/t14-,17+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N[C@@H](C)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC
InChI: InChI=1S/C18H27N3O4/c1-11-6-5-7-15(12(11)2)19-13(3)18(22)20-16-9-8-14(21(23)24)10-17(16)25-4/h8-13,15,19H,5-7H2,1-4H3,(H,20,22)/t11-,12-,13+,15+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@](C4)(C)OC(=O)C)C)C
InChI: InChI=1S/C24H36O4/c1-15(25)27-21-9-8-19-18-7-6-17-14-22(3,28-16(2)26)12-13-23(17,4)20(18)10-11-24(19,21)5/h6,18-21H,7-14H2,1-5H3/t18-,19+,20-,21+,22+,23+,24+/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)CCl)C
InChI: InChI=1S/C28H45ClO3/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,30-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC=C(C=C2)N
InChI: InChI=1S/C17H23N3O4/c1-11-4-2-3-5-14(11)19-17(23)20-15(21)10-24-16(22)12-6-8-13(18)9-7-12/h6-9,11,14H,2-5,10,18H2,1H3,(H2,19,20,21,23)/t11-,14-/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC(=C2)CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OC(O6)(C7CC7)C8CC8)C(=O)N(C)[C@H](CC9=CC=CC=C9)C(=O)NCCO)C
InChI: InChI=1S/C44H51N3O12/c1-42(2)24-54-40(52)37(42)56-32(49)17-12-26-10-7-11-27(20-26)23-47-35-39(51)55-31-22-43(35,36(59-47)34-33(31)57-44(58-34,28-13-14-28)29-15-16-29)41(53)46(3)30(38(50)45-18-19-48)21-25-8-5-4-6-9-25/h4-12,17,20,28-31,33-37,48H,13-16,18-19,21-24H2,1-3H3,(H,45,50)/t30-,31-,33+,34+,35+,36-,37+,43+/m1/s1
SMILES: CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)COC2=CC=C(C3=CC=CC=C32)Cl
InChI: InChI=1S/C21H27ClN2O2/c1-23(2)18-10-6-7-11-19(18)24(3)21(25)14-26-20-13-12-17(22)15-8-4-5-9-16(15)20/h4-5,8-9,12-13,18-19H,6-7,10-11,14H2,1-3H3/t18-,19-/m1/s1
SMILES: C[C@@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CC[C@@H]4[NH3+])C)O
InChI: InChI=1S/C19H33NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15-,16-,17+,18-,19+/m1/s1
SMILES: CNC(=O)[C@@H]1CN(C2=CC=CC=C2O1)C(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H25N3O5/c1-22-19(26)17-12-24(15-8-4-5-9-16(15)29-17)18(25)10-11-23-20(27)13-6-2-3-7-14(13)21(23)28/h4-5,8-9,13-14,17H,2-3,6-7,10-12H2,1H3,(H,22,26)/t13-,14+,17-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H](C(=C)O[C@@H]1OCC2=CC=CC=C2)O)OCC3=CC=CC=C3
InChI: InChI=1S/C22H24O6/c1-15-19(24)20(25-13-17-9-5-3-6-10-17)21(28-16(2)23)22(27-15)26-14-18-11-7-4-8-12-18/h3-12,19-22,24H,1,13-14H2,2H3/t19-,20+,21+,22+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)[C@H](C)C(=O)N2C3=CC=CC=C3OC2=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H30N2O5Si/c1-12(19(25)23-14-10-8-9-11-15(14)27-20(23)26)17-16(18(24)22-17)13(2)28-29(6,7)21(3,4)5/h8-13,16-17H,1-7H3,(H,22,24)/t12-,13+,16+,17+/m0/s1
SMILES: C[C@H]1[C@H](C[C@@H]2[C@@]1([C@H]([C@@H]([C@@H]3[C@]2(C3)C)[C@@H]4CC5=C(NC4=O)N(C(=O)N(C5=O)C)C)OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C25H33N3O8/c1-10-16(35-11(2)29)8-17-24(4)9-15(24)18(19(25(10,17)34)36-12(3)30)13-7-14-20(26-21(13)31)27(5)23(33)28(6)22(14)32/h10,13,15-19,34H,7-9H2,1-6H3,(H,26,31)/t10-,13-,15+,16-,17-,18+,19-,24+,25-/m0/s1
SMILES: CO[C@]12C=C[C@H]([C@H]3[C@@H]1C=CC3)[C@](C2=O)(CSC)OC
InChI: InChI=1S/C15H20O3S/c1-17-14-8-7-12(10-5-4-6-11(10)14)15(18-2,9-19-3)13(14)16/h4,6-8,10-12H,5,9H2,1-3H3/t10-,11+,12-,14-,15+/m1/s1
SMILES: CC1=NO[C@]2(C1)[C@@H]3[C@H]([C@@H](O2)OC)OC(O3)(C)C
InChI: InChI=1S/C11H17NO5/c1-6-5-11(17-12-6)8-7(9(13-4)16-11)14-10(2,3)15-8/h7-9H,5H2,1-4H3/t7-,8+,9-,11-/m1/s1
SMILES: CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C
InChI: InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1
SMILES: CC1=CC(=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC=C4)C
InChI: InChI=1S/C19H20N2O3S/c1-13-8-9-16(14(2)10-13)21-18-12-25(23,24)11-17(18)20(19(21)22)15-6-4-3-5-7-15/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=CC=C3C(C)C)C(C)C
InChI: InChI=1S/C23H33N3O3/c1-14(2)17-10-8-11-18(15(3)4)20(17)24-19(27)13-26-21(28)23(25-22(26)29)12-7-6-9-16(23)5/h8,10-11,14-16H,6-7,9,12-13H2,1-5H3,(H,24,27)(H,25,29)/t16-,23-/m0/s1
SMILES: CNC1=NC=NC2=C1N=CN=C2N[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H16N6O4/c1-13-10-6-7(15-3-16-10)11(17-4-14-6)18-12-9(21)8(20)5(2-19)22-12/h3-5,8-9,12,19-21H,2H2,1H3,(H,13,15,16)(H,14,17,18)/t5-,8-,9-,12-/m1/s1
SMILES: C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14-/m1/s1
SMILES: C[C@]12CCC3C([C@]14C[C@@H]4C[C@H]2O)CCC5=C(C(=O)CC[C@]35C)C(F)(F)F
InChI: InChI=1S/C21H27F3O2/c1-18-7-6-15(25)17(21(22,23)24)14(18)4-3-13-12(18)5-8-19(2)16(26)9-11-10-20(11,13)19/h11-13,16,26H,3-10H2,1-2H3/t11-,12?,13?,16+,18+,19+,20+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC3=C(N2C(=O)[C@@H]1C(=O)OC)C=C(C=C3)OC
InChI: InChI=1S/C20H29NO5Si/c1-20(2,3)27(6,7)26-17-15-10-12-8-9-13(24-4)11-14(12)21(15)18(22)16(17)19(23)25-5/h8-9,11,15-17H,10H2,1-7H3/t15-,16-,17+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CC2=COC3=C2C=CC(=C3)O
InChI: InChI=1S/C19H23NO5/c1-12-4-2-3-5-16(12)20-18(22)11-25-19(23)8-13-10-24-17-9-14(21)6-7-15(13)17/h6-7,9-10,12,16,21H,2-5,8,11H2,1H3,(H,20,22)/t12-,16-/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC(=O)C4=CC=C(C=C4)OC)C)[C@H](C)C(=O)N5CCCC5)O
InChI: InChI=1S/C28H37N3O4S/c1-16(26(34)31-13-5-6-14-31)20-11-12-28(3)15-21-23(17(2)22(28)24(20)32)29-27(36-21)30-25(33)18-7-9-19(35-4)10-8-18/h7-10,16-17,20,22,24,32H,5-6,11-15H2,1-4H3,(H,29,30,33)/t16-,17-,20+,22+,24-,28-/m0/s1
SMILES: C1=CC=C(C(=C1)CNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O)O3)F
InChI: InChI=1S/C15H14FNO4/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-6,10-13H,7H2,(H,17,18)(H,19,20)/t10-,11+,12-,13+/m1/s1
SMILES: C[C@@H]1[C@H](C(=O)N1CC2=C(C=C(C=C2)OC)OC)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H24N2O5/c1-14-19(22-21(25)28-13-15-7-5-4-6-8-15)20(24)23(14)12-16-9-10-17(26-2)11-18(16)27-3/h4-11,14,19H,12-13H2,1-3H3,(H,22,25)/t14-,19-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=CC=CC=C6C(=O)O
InChI: InChI=1S/C40H32F5NO6S/c1-21-29(20-53-30-11-3-2-10-28(30)39(49)50)51-40(52-37(21)24-14-12-22(19-47)13-15-24)27-9-5-8-26(17-27)25-7-4-6-23(16-25)18-46-38(48)31-32(41)34(43)36(45)35(44)33(31)42/h2-17,21,29,37,40,47H,18-20H2,1H3,(H,46,48)(H,49,50)/t21-,29+,37+,40+/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@@]5(C1=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC
InChI: InChI=1S/C57H50N6O10/c1-69-29-30-72-56(68)62-44-25-20-35(13-12-27-61-45-19-11-10-18-43(45)58-59-61)31-42(44)57(55(62)67)48(53(65)60-28-26-39-32-46(70-2)47(71-3)33-40(39)34-60)50-54(66)73-51(37-16-8-5-9-17-37)49(36-14-6-4-7-15-36)63(50)52(57)38-21-23-41(64)24-22-38/h4-11,14-25,31-33,48-52,64H,26-30,34H2,1-3H3/t48-,49-,50-,51+,52+,57-/m1/s1
SMILES: CCOC(=O)C1=NN([C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)15-10-6-13(22)7-11-15)20(27)24(19(16)26)14-8-4-12(2)5-9-14/h4-11,16,18H,3H2,1-2H3/t16-,18+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@]23[C@H]1C=C[C@H]([C@H]2C(=O)C(=C(C3=O)C)OC)C)C=C(C)C
InChI: InChI=1S/C21H28O3/c1-11(2)9-15-10-13(4)16-8-7-12(3)17-18(22)19(24-6)14(5)20(23)21(15,16)17/h7-9,12-13,15-17H,10H2,1-6H3/t12-,13-,15+,16+,17+,21+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN(C)[C@H](C)[C@H](C6=CC=CC=C6)O
InChI: InChI=1S/C43H41F5N2O5/c1-24-33(22-50(3)25(2)40(52)28-10-5-4-6-11-28)54-43(55-41(24)29-17-15-26(23-51)16-18-29)32-14-8-13-31(20-32)30-12-7-9-27(19-30)21-49-42(53)34-35(44)37(46)39(48)38(47)36(34)45/h4-20,24-25,33,40-41,43,51-52H,21-23H2,1-3H3,(H,49,53)/t24-,25+,33+,40+,41+,43+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)O
InChI: InChI=1S/C26H19NO4/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)26(25(30)31,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22+,26?/m0/s1
SMILES: C[C@@H]1CC[C@@H](C[C@@H]1C)OC(=O)CCC(=O)NC2=C(C=C(C=C2)F)F
InChI: InChI=1S/C18H23F2NO3/c1-11-3-5-14(9-12(11)2)24-18(23)8-7-17(22)21-16-6-4-13(19)10-15(16)20/h4,6,10-12,14H,3,5,7-9H2,1-2H3,(H,21,22)/t11-,12+,14+/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCOC)[C@@]3([NH2+]1)C4=CC=CC=C4NC3=O
InChI: InChI=1S/C19H23N3O4/c1-10(2)15-13-14(17(24)22(16(13)23)8-9-26-3)19(21-15)11-6-4-5-7-12(11)20-18(19)25/h4-7,10,13-15,21H,8-9H2,1-3H3,(H,20,25)/p+1/t13-,14-,15-,19-/m0/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)OC
InChI: InChI=1S/C19H22N2O5/c1-25-12-7-8-15(16(11-12)26-2)20-17(22)9-10-21-18(23)13-5-3-4-6-14(13)19(21)24/h3-4,7-8,11,13-14H,5-6,9-10H2,1-2H3,(H,20,22)/t13-,14+
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)C4=NC5=CC=CC=C5N=C4)CSC6=CC=CC=C6C(=O)O
InChI: InChI=1S/C36H33N3O6S/c1-22-31(21-46-32-9-5-2-6-27(32)35(42)43)44-36(45-33(22)25-14-12-24(20-40)13-15-25)26-16-10-23(11-17-26)18-38-34(41)30-19-37-28-7-3-4-8-29(28)39-30/h2-17,19,22,31,33,36,40H,18,20-21H2,1H3,(H,38,41)(H,42,43)/t22-,31+,33+,36+/m1/s1
SMILES: COC1=CC(=C(C=C1NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)OC)Cl
InChI: InChI=1S/C16H21ClN2O2S/c1-20-14-8-13(15(21-2)7-11(14)17)19-16(22)18-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H2,18,19,22)/t9-,10+,12-/m0/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)CO)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN5C=CN=N5
InChI: InChI=1S/C24H24N4O6S/c1-24(15-27-13-12-25-26-27)20(28-21(30)18(14-29)22(28)35(24,32)33)23(31)34-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,18-20,22,29H,14-15H2,1H3/t18-,20+,22-,24+/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3)O)C.Cl
InChI: InChI=1S/C16H20N2O2.ClH/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16;/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3;1H/t14-,15+;/m1./s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)F)Cl
InChI: InChI=1S/C18H21ClFNO3/c1-12-4-2-3-5-16(12)21-17(22)11-24-18(23)9-7-13-6-8-15(20)14(19)10-13/h6-10,12,16H,2-5,11H2,1H3,(H,21,22)/b9-7+/t12-,16+/m1/s1
SMILES: CC(=O)C1=CC2=C(O1)C[C@@H]3CC[C@@H]4[C@@H]([C@H]3C2)CC[C@]5([C@H]4CC[C@@H]5OC(=O)C)C
InChI: InChI=1S/C24H32O4/c1-13(25)21-12-16-10-19-15(11-22(16)28-21)4-5-18-17(19)8-9-24(3)20(18)6-7-23(24)27-14(2)26/h12,15,17-20,23H,4-11H2,1-3H3/t15-,17-,18+,19-,20-,23-,24-/m0/s1
SMILES: C1C[NH+]2C[C@@H]([C@@H]1C[C@@H]2CN3C=C(N=N3)CO)C(=O)NCC4=CC=CC=C4
InChI: InChI=1S/C19H25N5O2/c25-13-16-10-24(22-21-16)11-17-8-15-6-7-23(17)12-18(15)19(26)20-9-14-4-2-1-3-5-14/h1-5,10,15,17-18,25H,6-9,11-13H2,(H,20,26)/p+1/t15-,17+,18-/m0/s1
SMILES: CCC1=CC2=C(S1)N=CN=C2SCC(=O)N3CC[C@@H]4CCCC[C@H]4C3
InChI: InChI=1S/C19H25N3OS2/c1-2-15-9-16-18(20-12-21-19(16)25-15)24-11-17(23)22-8-7-13-5-3-4-6-14(13)10-22/h9,12-14H,2-8,10-11H2,1H3/t13-,14-/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C18H24N2O6S/c1-13-11-16(13)18(22)26-12-17(21)19-7-9-20(10-8-19)27(23,24)15-5-3-14(25-2)4-6-15/h3-6,13,16H,7-12H2,1-2H3/t13-,16-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC=C5)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)C=C)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C36H30ClFN2O6/c1-4-18-8-10-19(11-9-18)39-32(42)22-14-13-21-24(29(22)34(39)44)17-25-33(43)40(20-12-15-27(38)26(37)16-20)35(45)36(25,2)30(21)23-6-5-7-28(46-3)31(23)41/h4-13,15-16,22,24-25,29-30,41H,1,14,17H2,2-3H3/t22-,24+,25-,29-,30+,36+/m0/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])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=C(C=C6)OCC7=CC=CC=C7)O)Cl)CBr)Cl)[N+](=O)[O-]
InChI: InChI=1S/C36H30BrCl2N5O10/c1-40(2)30-25(43(50)51)12-19(13-26(30)44(52)53)42-31(46)23-11-10-21-24(28(23)32(42)47)15-35(38)33(48)41(17-37)34(49)36(35,39)29(21)22-9-8-20(14-27(22)45)54-16-18-6-4-3-5-7-18/h3-10,12-14,23-24,28-29,45H,11,15-17H2,1-2H3/t23-,24+,28-,29+,35+,36-/m0/s1
SMILES: CCC1(C2=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=CC(=N2)C1=O)N6)C=O)C)C)CCC(=O)OC)CC4=O)C)C
InChI: InChI=1S/C33H34N4O5/c1-7-33(5)27-13-23-17(4)29-26(39)10-19(31(29)37-23)30-18(8-9-28(40)42-6)15(2)22(36-30)11-21-16(3)20(14-38)24(34-21)12-25(35-27)32(33)41/h11-15,18,34,37H,7-10H2,1-6H3/t15-,18-,33?/m0/s1
SMILES: C1[C@@H]([C@H](OC1=O)[C@@H](C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C18H15N3O4/c19-21-20-14-11-15(22)24-17(14)16(12-7-3-1-4-8-12)25-18(23)13-9-5-2-6-10-13/h1-10,14,16-17H,11H2/t14-,16+,17-/m0/s1
SMILES: C[C@]12CCCC[C@H]1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]45CS5)C
InChI: InChI=1S/C20H32S/c1-18-10-4-3-5-14(18)6-7-15-16(18)8-11-19(2)17(15)9-12-20(19)13-21-20/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H29N3O3S/c1-16-7-5-6-10-18(16)20-19(23)15-21-11-13-22(14-12-21)26(24,25)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3,(H,20,23)/t16-,18+/m0/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)I)O)OC)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/C47H35Cl2IN4O8/c1-60-28-14-9-25(10-15-28)47-32(44(57)54(46(47)59)52-35-18-11-26(48)21-33(35)49)22-31-29(40(47)24-19-34(50)41(55)38(20-24)61-2)16-17-30-39(31)45(58)53(43(30)56)27-12-7-23(8-13-27)42-51-36-5-3-4-6-37(36)62-42/h3-16,18-21,30-32,39-40,52,55H,17,22H2,1-2H3/t30-,31+,32-,39-,40-,47+/m0/s1
SMILES: CN(CC(=O)NC1=CC=C(C=C1)OC)CC(=O)N2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C21H31N3O3/c1-23(14-20(25)22-18-7-9-19(27-2)10-8-18)15-21(26)24-12-11-16-5-3-4-6-17(16)13-24/h7-10,16-17H,3-6,11-15H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
SMILES: CC1(OC[C@H](O1)C[C@@H]2[C@H](OC(O2)(C)C)C(=O)CCC(=O)OC)C
InChI: InChI=1S/C16H26O7/c1-15(2)20-9-10(21-15)8-12-14(23-16(3,4)22-12)11(17)6-7-13(18)19-5/h10,12,14H,6-9H2,1-5H3/t10-,12-,14-/m1/s1
SMILES: CC(=O)N1CCC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C
InChI: InChI=1S/C22H37NO2/c1-15(24)23-13-5-6-19-17-8-7-16-14-20(2,25)11-12-21(16,3)18(17)9-10-22(19,23)4/h16-19,25H,5-14H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-/m0/s1
SMILES: CC(C)COC1=C(C=C(C=C1)[C@H]2[C@@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C)OC
InChI: InChI=1S/C24H27N5O2/c1-15(2)12-31-20-6-5-16(9-21(20)30-4)22-19-11-29(3)8-7-17(19)18(10-25)23(28)24(22,13-26)14-27/h5-7,9,15,18-19,22,28H,8,11-12H2,1-4H3/p+1/t18-,19-,22+/m1/s1
SMILES: CCOC1=C(C(=O)[C@@H]([C@]23[C@]1(O2)C(=O)C4=C(C3=O)C(=CC=C4)OC)OC)C
InChI: InChI=1S/C19H18O7/c1-5-25-16-9(2)13(20)17(24-4)19-15(22)12-10(7-6-8-11(12)23-3)14(21)18(16,19)26-19/h6-8,17H,5H2,1-4H3/t17-,18-,19+/m0/s1
SMILES: C1=CC=C2C3[C@@H]4[C@@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C24H16N2O4/c27-23-21-19-15-5-1-2-6-16(15)20(18-8-4-3-7-17(18)19)22(21)24(28)25(23)13-9-11-14(12-10-13)26(29)30/h1-12,19-22H/t19?,20?,21-,22-/m1/s1
SMILES: CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19NO8/c1-6-15-11-13(22-9(4)18)12(21-8(3)17)10(5-19-7(2)16)23-14(11)20-6/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14+/m1/s1
SMILES: C1C[C@@H]2[C@@H](N(N=C2C3=CC=CC=C3C1)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H22N2O2S/c27-29(28,20-14-5-2-6-15-20)26-24(19-11-3-1-4-12-19)22-17-9-13-18-10-7-8-16-21(18)23(22)25-26/h1-8,10-12,14-16,22,24H,9,13,17H2/t22-,24-/m0/s1
SMILES: C1[C@@H]2[C@@H]3[C@@H]([C@H]3C(=O)N)C(=O)N2[C@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C14H14N2O3/c15-12(17)10-9-8-6-19-14(7-4-2-1-3-5-7)16(8)13(18)11(9)10/h1-5,8-11,14H,6H2,(H2,15,17)/t8-,9+,10+,11+,14-/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4CC=C(C[C@@H]4C3=O)Cl
InChI: InChI=1S/C22H19ClN2O4/c1-29-17-9-5-15(6-10-17)24-20(26)13-2-7-16(8-3-13)25-21(27)18-11-4-14(23)12-19(18)22(25)28/h2-10,18-19H,11-12H2,1H3,(H,24,26)/t18-,19-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C23H19NO4/c25-21-19-16-6-7-17(12-16)20(19)22(26)24(21)18-10-8-15(9-11-18)23(27)28-13-14-4-2-1-3-5-14/h1-11,16-17,19-20H,12-13H2/t16-,17+,19-,20+
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CBr)O)N3C=C(N=N3)C(=O)OC)C
InChI: InChI=1S/C13H18BrN3O6/c1-13(2)22-10-8(9(7(18)4-14)21-12(10)23-13)17-5-6(15-16-17)11(19)20-3/h5,7-10,12,18H,4H2,1-3H3/t7-,8+,9-,10-,12-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-8,11,15-18,20H,3,5,9-10H2,1-2H3/t15-,16-,17+,18+,19-/m1/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CCN(C[C@H]2C3=CC=CC=C3)C(=O)C4CCN(CC4)C(=O)CN5C=NC=N5
InChI: InChI=1S/C31H33F6N5O3/c1-20(23-13-24(30(32,33)34)15-25(14-23)31(35,36)37)45-27-9-12-41(16-26(27)21-5-3-2-4-6-21)29(44)22-7-10-40(11-8-22)28(43)17-42-19-38-18-39-42/h2-6,13-15,18-20,22,26-27H,7-12,16-17H2,1H3/t20-,26+,27+/m1/s1
SMILES: CC1(O[C@@H]2CN3[C@@H]([C@@H]2O1)[C@@H](C[C@@H](C3=O)CCOCC4=CC=CC=C4)O)C
InChI: InChI=1S/C20H27NO5/c1-20(2)25-16-11-21-17(18(16)26-20)15(22)10-14(19(21)23)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-18,22H,8-12H2,1-2H3/t14-,15+,16+,17+,18+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@]12CCCC[C@@H]1[C@H](C=C(O2)C(=O)OC)OCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C25H36O7Si/c1-24(2,3)33(5,6)32-25-12-8-7-9-18(25)20(14-22(31-25)23(26)27-4)28-15-17-10-11-19-21(13-17)30-16-29-19/h10-11,13-14,18,20H,7-9,12,15-16H2,1-6H3/t18-,20+,25+/m1/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@@](C4)(C#CC5=CC=C(C=C5)C6=CC=CC=C6)O)C)C
InChI: InChI=1S/C35H42O2/c1-24(36)30-15-16-31-29-14-13-28-23-35(37,22-21-33(28,2)32(29)18-19-34(30,31)3)20-17-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,28-32,37H,13-16,18-19,21-23H2,1-3H3/t28-,29+,30-,31+,32+,33+,34-,35-/m1/s1
SMILES: C1CC1C(=O)[C@H]2[C@H](C([C@H]3N2C=C(C=C3)C#N)(C#N)C#N)C4=CC=CC=C4Cl
InChI: InChI=1S/C21H15ClN4O/c22-16-4-2-1-3-15(16)18-19(20(27)14-6-7-14)26-10-13(9-23)5-8-17(26)21(18,11-24)12-25/h1-5,8,10,14,17-19H,6-7H2/t17-,18+,19+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)N2CCC[C@H](C2)CC3=CC=C(C=C3)F)NC(=O)NC4=CC=CC(=C4)C(=O)O
InChI: InChI=1S/C27H32FN3O4/c28-21-12-10-18(11-13-21)15-19-5-4-14-31(17-19)25(32)23-8-1-2-9-24(23)30-27(35)29-22-7-3-6-20(16-22)26(33)34/h3,6-7,10-13,16,19,23-24H,1-2,4-5,8-9,14-15,17H2,(H,33,34)(H2,29,30,35)/t19-,23+,24+/m0/s1
SMILES: C1=CC(=C(C(=C1)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI: InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCCC3=CC=CC=C3C
InChI: InChI=1S/C22H29N3O5/c1-15-7-3-4-9-17(15)10-12-23-18(26)14-30-19(27)13-25-20(28)22(24-21(25)29)11-6-5-8-16(22)2/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3,(H,23,26)(H,24,29)/t16-,22+/m1/s1