EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC(=CC(=C1OC)OC)NC(=O)N[C@@H]2CCC[C@H]2NCCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H30ClN3O4/c1-29-20-13-17(14-21(30-2)22(20)31-3)26-23(28)27-19-6-4-5-18(19)25-12-11-15-7-9-16(24)10-8-15/h7-10,13-14,18-19,25H,4-6,11-12H2,1-3H3,(H2,26,27,28)/t18-,19-/m1/s1
SMILES: C1CN(CCN1[C@@H]2CN(C[C@H]2O)C3=NC(=NC4=C3NC=N4)N)C(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C20H23ClN8O2/c21-13-3-1-12(2-4-13)19(31)28-7-5-27(6-8-28)14-9-29(10-15(14)30)18-16-17(24-11-23-16)25-20(22)26-18/h1-4,11,14-15,30H,5-10H2,(H3,22,23,24,25,26)/t14-,15-/m1/s1
SMILES: C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI: InChI=1S/C32H30F3N3O6S/c33-32(34,35)25-10-16-28(17-11-25)45(43,44)38-21-30(41)29(18-22-4-2-1-3-5-22)36(19-23-6-12-26(39)13-7-23)31(42)37(38)20-24-8-14-27(40)15-9-24/h1-17,29-30,39-41H,18-21H2/t29-,30-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C18H27N3O4S2/c1-14-4-2-3-5-16(14)20-17(22)13-26-18-7-6-15(12-19-18)27(23,24)21-8-10-25-11-9-21/h6-7,12,14,16H,2-5,8-11,13H2,1H3,(H,20,22)/t14-,16+/m0/s1
SMILES: CC(C)[C@@]1([C@@H](N(C1=O)C(=O)NCC2=CC=CC=C2)OC3=CC=C(C=C3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C26H32N2O5/c1-17(2)26(6)22(30)28(24(31)27-16-18-10-8-7-9-11-18)23(26)32-20-14-12-19(13-15-20)21(29)33-25(3,4)5/h7-15,17,23H,16H2,1-6H3,(H,27,31)/t23-,26-/m0/s1
SMILES: C1=CC(=C(C=C1F)F)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C12H12F2O7/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)/t7-,8-,9+,10-,12+/m0/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]5[C@H](O4)CO[C@H](O5)C6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C
InChI: InChI=1S/C39H46O11/c1-38(2)47-30-28(45-37-34(32(30)48-38)49-39(3,4)50-37)23-43-36-33(41-21-25-16-10-6-11-17-25)31(40-20-24-14-8-5-9-15-24)29-27(44-36)22-42-35(46-29)26-18-12-7-13-19-26/h5-19,27-37H,20-23H2,1-4H3/t27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-/m1/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)N2[C@@H](CC(=N2)C3=CC=C(C=C3)Cl)C4=CC=CO4
InChI: InChI=1S/C20H19ClN2O4/c1-12-9-15(12)20(25)27-11-19(24)23-17(18-3-2-8-26-18)10-16(22-23)13-4-6-14(21)7-5-13/h2-8,12,15,17H,9-11H2,1H3/t12-,15-,17-/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC=CC=C8O)C(=O)N(C7=O)C9=CC=C(C=C9)C1=NC2=CC=CC=C2O1)C
InChI: InChI=1S/C47H36ClN5O6S/c1-23-30-20-25(48)14-19-37(30)60-41(23)34-22-38(51(3)50-34)53-44(56)32-21-31-27(40(47(32,2)46(53)58)28-8-4-6-10-35(28)54)17-18-29-39(31)45(57)52(43(29)55)26-15-12-24(13-16-26)42-49-33-9-5-7-11-36(33)59-42/h4-17,19-20,22,29,31-32,39-40,54H,18,21H2,1-3H3/t29-,31+,32-,39-,40+,47+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)N[C@@H](C3=CC=CC=C3)C4=CC=CS4
InChI: InChI=1S/C21H20N2O3S/c24-18(13-23-20(25)15-9-4-5-10-16(15)21(23)26)22-19(17-11-6-12-27-17)14-7-2-1-3-8-14/h1-8,11-12,15-16,19H,9-10,13H2,(H,22,24)/t15-,16+,19-/m0/s1
SMILES: CC(=O)O[C@@H]1C[C@@H](O[C@H]2[C@H]1OC(OC2)C3=CC=CC=C3)OC
InChI: InChI=1S/C16H20O6/c1-10(17)20-12-8-14(18-2)21-13-9-19-16(22-15(12)13)11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3/t12-,13-,14-,15+,16?/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)CCC=C)O)O
InChI: InChI=1S/C12H20O7/c1-3-4-5-8(14)19-11-7(6-13)18-12(17-2)10(16)9(11)15/h3,7,9-13,15-16H,1,4-6H2,2H3/t7-,9-,10+,11-,12+/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H](N[C@@H]1C2=CC=CC=C2)C(=O)OCC
InChI: InChI=1S/C16H21NO4/c1-3-20-15(18)12-10-13(16(19)21-4-2)17-14(12)11-8-6-5-7-9-11/h5-9,12-14,17H,3-4,10H2,1-2H3/t12-,13-,14-/m1/s1
SMILES: CC1=NOC(=C1C2=N[C@H]([C@@H](O2)C3=CC=CC=C3)COC)CSC4=CC=CC=C4
InChI: InChI=1S/C22H22N2O3S/c1-15-20(19(27-24-15)14-28-17-11-7-4-8-12-17)22-23-18(13-25-2)21(26-22)16-9-5-3-6-10-16/h3-12,18,21H,13-14H2,1-2H3/t18-,21-/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2OC4CC4)CCC5=CC(=O)CC[C@]35C
InChI: InChI=1S/C22H32O2/c1-21-11-9-15(23)13-14(21)3-6-17-18-7-8-20(24-16-4-5-16)22(18,2)12-10-19(17)21/h13,16-20H,3-12H2,1-2H3/t17?,18?,19?,20-,21-,22-/m0/s1
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N)NC(=O)CC2=CC=CC=C2)C(=O)NCC(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O)C
InChI: InChI=1S/C33H52N6O5S/c1-32(2,3)38-29(43)24-16-21-13-9-10-14-22(21)18-39(24)19-23(40)17-35-30(44)27-33(4,5)45-31(37-27)26(28(34)42)36-25(41)15-20-11-7-6-8-12-20/h6-8,11-12,21-24,26-27,31,37,40H,9-10,13-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,41)(H,38,43)/t21-,22+,23?,24-,26+,27-,31+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC[C@@H](C(=O)O)NC(=O)OCC3=CC=CC=C3)OCC[NH+]=C(N)N.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C20H28N4O8.C2HF3O2/c21-19(22)23-6-7-28-14-10-30-17-15(11-31-16(14)17)29-9-13(18(25)26)24-20(27)32-8-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,13-17H,6-11H2,(H,24,27)(H,25,26)(H4,21,22,23);(H,6,7)/t13-,14-,15+,16+,17+;/m0./s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)CC#CC5=CC=C(S5)/C=N\OC6=CC=CC=C6)C)C)C
InChI: InChI=1S/C46H62N4O9S/c1-11-36-46(8)40-29(4)37(47-22-23-50(40)44(54)58-46)27(2)25-45(7,21-15-18-33-19-20-34(60-33)26-48-59-32-16-13-12-14-17-32)41(30(5)38(51)31(6)42(53)56-36)57-43-39(52)35(49(9)10)24-28(3)55-43/h12-14,16-17,19-20,26-31,35-36,39-41,43,52H,11,21-25H2,1-10H3/b48-26-/t27-,28-,29+,30+,31-,35+,36-,39-,40-,41-,43?,45+,46-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)NC
InChI: InChI=1S/C19H28N2O6S/c1-12-6-5-7-15(13(12)2)21-18(22)11-27-19(23)14-8-9-16(26-4)17(10-14)28(24,25)20-3/h8-10,12-13,15,20H,5-7,11H2,1-4H3,(H,21,22)/t12-,13-,15+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N4CC[C@@H](C4)NC(=O)[C@H](C)N=C(N)N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C23H35N7O6S/c1-9-16-15(11(3)31)21(34)30(16)17(22(35)36)18(9)37-13-6-14(26-7-13)20(33)29-5-4-12(8-29)28-19(32)10(2)27-23(24)25/h9-16,26,31H,4-8H2,1-3H3,(H,28,32)(H,35,36)(H4,24,25,27)/t9-,10+,11-,12+,13+,14+,15-,16-/m1/s1
SMILES: CC1=C(C(=CC(=C1OC)OCC2=CC=CC=C2)[C@@H]3[C@@H](C(=O)N3CCO[Si](C)(C)C(C)(C)C)N)OC
InChI: InChI=1S/C27H40N2O5Si/c1-18-24(31-5)20(16-21(25(18)32-6)33-17-19-12-10-9-11-13-19)23-22(28)26(30)29(23)14-15-34-35(7,8)27(2,3)4/h9-13,16,22-23H,14-15,17,28H2,1-8H3/t22-,23+/m0/s1
SMILES: CC[C@@]1([C@]2([C@@]1(C(N=C2N)(OCC)OCC)C#N)C#N)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H24N4O3/c1-5-17(14-8-10-15(25-4)11-9-14)18(12-21)16(23)24-20(26-6-2,27-7-3)19(17,18)13-22/h8-11H,5-7H2,1-4H3,(H2,23,24)/t17-,18-,19+/m0/s1
SMILES: CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O
InChI: InChI=1S/C36H64O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-51-32-29(46)28(45)27(44)24(54-32)19-53-36(34(49)50)16-21(39)26(43)31(56-36)23(41)18-52-35(33(47)48)15-20(38)25(42)30(55-35)22(40)17-37/h20-32,37-46H,2-19H2,1H3,(H,47,48)(H,49,50)/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,35-,36-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=COC6=C(C5)C=C(C=C6)O)C(=O)N(C4=O)C7=CC=C(C=C7)C(=O)C
InChI: InChI=1S/C34H27NO7/c1-16-11-27(38)31-26(32(16)39)14-25-23(29(31)20-12-19-13-22(37)7-10-28(19)42-15-20)8-9-24-30(25)34(41)35(33(24)40)21-5-3-18(4-6-21)17(2)36/h3-8,10-11,13,15,24-25,29-30,37H,9,12,14H2,1-2H3/t24-,25+,29-,30-/m0/s1
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)C)C)C=CC(=C4)OC(=O)C
InChI: InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21-,22-,23+,24+/m1/s1
SMILES: CCN1C[C@@]2(CCC(C34[C@@H]2C[C@@H]([C@@H]31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC
InChI: InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13?,14-,15+,16+,17-,18?,19-,20?,21+,22+,23+,24?/m1/s1
SMILES: CC1=CC=C(C=C1)CN2C=C(C3=C2C(=NC=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H22N4O4/c1-10-2-4-11(5-3-10)6-23-7-12(14-15(23)19(20)22-9-21-14)18-17(26)16(25)13(8-24)27-18/h2-5,7,9,13,16-18,24-26H,6,8H2,1H3,(H2,20,21,22)/t13-,16-,17-,18+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2OC(=O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CCC5=CC(=O)CC[C@]35C
InChI: InChI=1S/C26H33NO6S/c1-25-11-9-16(28)13-15(25)3-5-18-20-6-8-23(26(20,2)12-10-21(18)25)33-24(30)19-14-17(34(27,31)32)4-7-22(19)29/h4,7,13-14,18,20-21,23,29H,3,5-6,8-12H2,1-2H3,(H2,27,31,32)/t18?,20?,21?,23-,25-,26-/m0/s1
SMILES: C[C@H]1CC[C@H](O[C@@H]1[C@@H](C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)[C@H](C)C(=O)O
InChI: InChI=1S/C28H40O4Si/c1-20-17-18-25(22(3)27(29)30)32-26(20)21(2)19-31-33(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-22,25-26H,17-19H2,1-6H3,(H,29,30)/t20-,21-,22-,25-,26-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC1=CC=C(C=C1)[C@H]2[C@@H](O2)C(=O)OOC(C)(C)C
InChI: InChI=1S/C22H36O5Si/c1-14(2)28(15(3)4,16(5)6)26-18-12-10-17(11-13-18)19-20(24-19)21(23)25-27-22(7,8)9/h10-16,19-20H,1-9H3/t19-,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1C[C@@](C2)(C#C)O)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C21H30O2/c1-4-21(23)12-18-16-6-5-14-11-15(22)7-10-20(14,3)17(16)8-9-19(18,2)13-21/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)C(Cl)(Cl)Cl)CN4[C@@H]5CCCC[C@@H]5CC[C@@H]4C(=O)NC(C)(C)C
InChI: InChI=1S/C35H46Cl3N3O5/c1-21-29(19-41-27-11-6-5-8-23(27)16-17-28(41)31(43)40-34(2,3)4)45-32(46-30(21)24-14-12-22(20-42)13-15-24)25-9-7-10-26(18-25)39-33(44)35(36,37)38/h7,9-10,12-15,18,21,23,27-30,32,42H,5-6,8,11,16-17,19-20H2,1-4H3,(H,39,44)(H,40,43)/t21-,23-,27-,28-,29+,30+,32+/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)[N+](=O)[O-]
InChI: InChI=1S/C24H22N2O4/c27-22-20-19-15-10-4-6-12-17(15)24(26(29)30,18-13-7-5-11-16(18)19)21(20)23(28)25(22)14-8-2-1-3-9-14/h4-7,10-14,19-21H,1-3,8-9H2/t19?,20-,21+,24?/m1/s1
SMILES: CCCCCCCCCCCCCCCCOP(=O)(O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=O)NC5=O)C)OC6=C(C=C(C=C6)Cl)Cl
InChI: InChI=1S/C53H67Cl2N2O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-64-68(60,66-47-33-28-43(54)35-46(47)55)67-48-36-50(57-37-39(2)51(58)56-52(57)59)65-49(48)38-63-53(40-22-19-18-20-23-40,41-24-29-44(61-3)30-25-41)42-26-31-45(62-4)32-27-42/h18-20,22-33,35,37,48-50H,5-17,21,34,36,38H2,1-4H3,(H,56,58,59)/t48-,49+,50+,68?/m0/s1
SMILES: CC(C)(C)[C@@H]1[C@@](S(=O)(=O)N1C2CCCCC2)(C3=CC=CC=C3)[Si](C)(C)C
InChI: InChI=1S/C21H35NO2SSi/c1-20(2,3)19-21(26(4,5)6,17-13-9-7-10-14-17)25(23,24)22(19)18-15-11-8-12-16-18/h7,9-10,13-14,18-19H,8,11-12,15-16H2,1-6H3/t19-,21-/m1/s1
SMILES: C[C@]12[C@@H]([C@H](C3=CC=CC=C3O1)N4C(=O)/C(=C/C5=CC=C(C=C5)O)/SC4=N2)C(=O)OC
InChI: InChI=1S/C22H18N2O5S/c1-22-17(20(27)28-2)18(14-5-3-4-6-15(14)29-22)24-19(26)16(30-21(24)23-22)11-12-7-9-13(25)10-8-12/h3-11,17-18,25H,1-2H3/b16-11-/t17-,18-,22+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
InChI: InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18+,19-,20-,21-/m0/s1
SMILES: C[C@H](C[C@@H]1C2(CC2)C(=C)C(=O)O1)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H]([C@@H]([C@@H](C5=C)O)OCCCO)O)C
InChI: InChI=1S/C32H46O6/c1-19(17-27-32(13-14-32)21(3)30(36)38-27)24-10-11-25-22(7-5-12-31(24,25)4)8-9-23-18-26(34)29(28(35)20(23)2)37-16-6-15-33/h8-9,19,24-29,33-35H,2-3,5-7,10-18H2,1,4H3/b22-8+,23-9-/t19-,24-,25+,26-,27-,28-,29+,31-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC(=O)NCC=C)C)C)NC(=O)O2)C
InChI: InChI=1S/C34H55N3O11/c1-12-14-35-31(42)47-33(8)16-17(3)24(38)19(5)27-34(9,48-32(43)36-27)23(13-2)45-29(41)21(7)25(39)20(6)28(33)46-30-26(40)22(37(10)11)15-18(4)44-30/h12,17-23,26-28,30,40H,1,13-16H2,2-11H3,(H,35,42)(H,36,43)/t17-,18-,19+,20+,21-,22+,23-,26-,27-,28-,30+,33+,34-/m1/s1
SMILES: CCCC1=CC=C(C=C1)[C@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H]3CCCC[C@@H]3C)C
InChI: InChI=1S/C22H31N3O3/c1-4-7-16-10-12-17(13-11-16)22(3)20(27)25(21(28)24-22)14-19(26)23-18-9-6-5-8-15(18)2/h10-13,15,18H,4-9,14H2,1-3H3,(H,23,26)(H,24,28)/t15-,18+,22-/m0/s1
SMILES: C1C[C@H]([C@@H](C1)C(=O)NCC2=CC=CC=C2Cl)C(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N
InChI: InChI=1S/C27H28ClN3O4S/c28-24-10-3-1-6-20(24)17-31-27(33)23-9-5-8-22(23)26(32)30-16-18-12-14-19(15-13-18)21-7-2-4-11-25(21)36(29,34)35/h1-4,6-7,10-15,22-23H,5,8-9,16-17H2,(H,30,32)(H,31,33)(H2,29,34,35)/t22-,23-/m1/s1
SMILES: COP(=O)([C@]1([C@H]2CCC[C@H]1C3=C([C@H]2C4=CC=CC=C4)CCCC3)O)OC
InChI: InChI=1S/C21H29O4P/c1-24-26(23,25-2)21(22)18-13-8-14-19(21)20(15-9-4-3-5-10-15)17-12-7-6-11-16(17)18/h3-5,9-10,18-20,22H,6-8,11-14H2,1-2H3/t18-,19-,20+,21+/m0/s1
SMILES: CC1=C(C(=O)N2C=CC=CC2=N1)CCN3C[C@H]4COC5=C([C@H]4C3)C(=CC=C5)OC
InChI: InChI=1S/C23H25N3O3/c1-15-17(23(27)26-10-4-3-8-21(26)24-15)9-11-25-12-16-14-29-20-7-5-6-19(28-2)22(20)18(16)13-25/h3-8,10,16,18H,9,11-14H2,1-2H3/t16-,18-/m0/s1
SMILES: C1C[C@@H]2[C@@H](C1)ON([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C18H19NO/c1-3-8-14(9-4-1)18-16-12-7-13-17(16)20-19(18)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-,17-,18-/m1/s1
SMILES: CC1(CC2(C[C@H]([C@@H]1[N+](=O)[O-])C3=CC=CC=C3)OCCO2)C
InChI: InChI=1S/C16H21NO4/c1-15(2)11-16(20-8-9-21-16)10-13(14(15)17(18)19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m0/s1
SMILES: CC(C)C1=C(C(=C2C(=C1)[C@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O
InChI: InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17-,20-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]3CN(OC[C@@H]3CC2=O)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C17H27NO6/c1-16(2,3)24-15(20)18-7-11-10(8-22-18)6-12(19)14(11)13-9-21-17(4,5)23-13/h10-11,13-14H,6-9H2,1-5H3/t10-,11+,13+,14+/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCSC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)C8CC8
InChI: InChI=1S/C51H63FN2O8S/c1-2-27-60-51-46(54(50(57)36-19-20-36)34-35-17-21-38(52)22-18-35)33-44(53-62-47-16-8-11-28-59-47)42-31-37(12-6-9-25-55)41(15-7-10-26-56)48(49(42)51)43-32-39(23-24-45(43)61-51)58-29-30-63-40-13-4-3-5-14-40/h2-5,13-14,17-18,21-24,31-32,36-37,41,46-49,55-56H,1,6-12,15-16,19-20,25-30,33-34H2/t37-,41+,46-,47?,48+,49+,51+/m0/s1
SMILES: CS(=O)[C@H]1C[C@@H](O[C@@H]1CO)N2C=NC3=CN=C(N=C32)N
InChI: InChI=1S/C11H15N5O3S/c1-20(18)8-2-9(19-7(8)4-17)16-5-14-6-3-13-11(12)15-10(6)16/h3,5,7-9,17H,2,4H2,1H3,(H2,12,13,15)/t7-,8+,9-,20?/m1/s1
SMILES: C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](OC(O1)(C)C)[C@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI: InChI=1S/C25H49NO7Si/c1-17(15-13-14-16-30-34(11,12)24(5,6)7)19-20(32-25(8,9)31-19)18(21(27)29-10)26-22(28)33-23(2,3)4/h17-20H,13-16H2,1-12H3,(H,26,28)/t17-,18+,19-,20-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OCC(C(C[C@@H]1[C@H](OC(O1)(C)C)COCC2=CC=CC=C2)[N+](=O)[O-])O
InChI: InChI=1S/C26H45NO7Si/c1-18(2)35(19(3)4,20(5)6)32-16-23(28)22(27(29)30)14-24-25(34-26(7,8)33-24)17-31-15-21-12-10-9-11-13-21/h9-13,18-20,22-25,28H,14-17H2,1-8H3/t22?,23?,24-,25-/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)C3CCN(CC3)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C21H29N3O3/c25-21(23-14-9-16-5-1-2-6-18(16)15-23)17-10-12-22(13-11-17)19-7-3-4-8-20(19)24(26)27/h3-4,7-8,16-18H,1-2,5-6,9-15H2/t16-,18-/m0/s1
SMILES: CC[C@H]1C[N+]2=C(C[C@@H]1CCO)C3=C(CC2)C4=CC=CC=C4N3.[O-]Cl(=O)(=O)=O
InChI: InChI=1S/C19H24N2O.ClHO4/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22;2-1(3,4)5/h3-6,13-14,22H,2,7-12H2,1H3;(H,2,3,4,5)/t13-,14-;/m0./s1
SMILES: COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)C5=CC(=C(C=C52)O)OC
InChI: InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1
SMILES: CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C(=O)OC)NC4=CC=CC=C34
InChI: InChI=1S/C19H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)20-18(14)17(21)10-15(12)19(22)23-2/h4-7,12,15,17,20H,3,8-11H2,1-2H3/t12-,15-,17-/m0/s1
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@]24[C@H](OC(O4)(C)C)C(=O)OC)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI: InChI=1S/C25H33FO6/c1-21(2)31-19(20(29)30-5)24(32-21)11-9-16-17-7-6-14-12-15(27)8-10-22(14,3)25(17,26)18(28)13-23(16,24)4/h8,10,12,16-19,28H,6-7,9,11,13H2,1-5H3/t16-,17-,18-,19+,22-,23-,24-,25-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CCCC[C@]3(CCN2CC(=O)NC4CCCCC4)O
InChI: InChI=1S/C25H38N2O4/c1-30-19-11-12-22(31-2)20(16-19)24-21-10-6-7-13-25(21,29)14-15-27(24)17-23(28)26-18-8-4-3-5-9-18/h11-12,16,18,21,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t21-,24-,25-/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C(=CC=C6)F)O)C)C7=CC(=C(C=C7)F)Cl)Cl
InChI: InChI=1S/C34H26Cl2F2N2O5/c1-15-6-7-16(12-23(15)35)39-30(42)19-10-9-18-21(27(19)32(39)44)14-22-31(43)40(17-8-11-25(37)24(36)13-17)33(45)34(22,2)28(18)20-4-3-5-26(38)29(20)41/h3-9,11-13,19,21-22,27-28,41H,10,14H2,1-2H3/t19-,21+,22-,27-,28+,34+/m0/s1
SMILES: CN1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=COC=C3
InChI: InChI=1S/C17H15N5O/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11/h2-3,5,8,13-15,21H,4,7H2,1H3/t13?,14-,15+/m0/s1
SMILES: C[C@H](/C=C/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI: InChI=1S/C27H42O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h6-7,16,18-22,29H,8-15,17H2,1-5H3/b7-6+/t18-,19-,20?,21+,22+,24-,25+,26-,27+/m1/s1
SMILES: CS(=O)(=O)OC[C@H]1CCCC[C@H]1N2CCN(CC2)CC3=CC=CC=C3
InChI: InChI=1S/C19H30N2O3S/c1-25(22,23)24-16-18-9-5-6-10-19(18)21-13-11-20(12-14-21)15-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-16H2,1H3/t18-,19-/m1/s1
SMILES: COC(=O)[C@@H]1C[C@H]2CC[C@H](C[C@H]2N1C(=O)OCC3=CC=CC=C3)O
InChI: InChI=1S/C18H23NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-6,13-16,20H,7-11H2,1H3/t13-,14-,15-,16+/m1/s1
SMILES: CO[C@]12C=C[C@@]3([C@H]4[C@@H]1[C@H](CC4)O)[C@H]5CC6=C7[C@]3([C@H]2OC7=C(C=C6)O)CCN5CC8CC8
InChI: InChI=1S/C26H31NO4/c1-30-26-9-8-24(16-5-7-17(28)21(16)26)19-12-15-4-6-18(29)22-20(15)25(24,23(26)31-22)10-11-27(19)13-14-2-3-14/h4,6,8-9,14,16-17,19,21,23,28-29H,2-3,5,7,10-13H2,1H3/t16-,17+,19-,21-,23-,24-,25+,26-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@@](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)(O)P(=O)(O)O
InChI: InChI=1S/C26H32N5O6PSi/c1-25(2,3)39(18-10-6-4-7-11-18,19-12-8-5-9-13-19)36-15-20-26(32,38(33,34)35)14-21(37-20)31-17-30-22-23(27)28-16-29-24(22)31/h4-13,16-17,20-21,32H,14-15H2,1-3H3,(H2,27,28,29)(H2,33,34,35)/t20-,21-,26+/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OC)/C3=CSC(=N3)N)SC1)C(=O)O.[Na]
InChI: InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/b20-9+;/t10-,14-;/m1./s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@@H]([C@H]([C@H](O2)CO)O)O)CO)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
SMILES: C([C@H]1[C@@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O
InChI: InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6+,7+/m0/s1
SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2=NC=CO2)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C27H37N3O6/c1-3-5-12-29(13-6-4-2)25(31)17-30-16-20(19-7-9-22-23(15-19)36-18-35-22)26(27(32)33)21(30)8-10-24-28-11-14-34-24/h7,9,11,14-15,20-21,26H,3-6,8,10,12-13,16-18H2,1-2H3,(H,32,33)/t20-,21+,26-/m1/s1
SMILES: C1C[C@@H]2[C@H](C[C@H]1N2)C3=CC(=C(N=C3)F)C4=CC(=CC=C4)N.Cl
InChI: InChI=1S/C17H18FN3.ClH/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13;/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2;1H/t13-,14+,16+;/m0./s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC4=CC=CC=C43)NC(=O)NC5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C25H22F3N3O5/c26-25(27,28)15-7-4-8-16(11-15)29-23(32)30-19-12-34-22-20(13-35-21(19)22)36-24(33)31-18-10-3-6-14-5-1-2-9-17(14)18/h1-11,19-22H,12-13H2,(H,31,33)(H2,29,30,32)/t19-,20+,21+,22+/m0/s1
SMILES: CCCC(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)CC)O
InChI: InChI=1S/C30H38O14/c1-5-10-20(32)42-23-22(33)28(43-24(25(34)35)29(40,26(36)37)30(23,44-28)27(38)39)14-13-16(3)21(41-19(31)6-2)17(4)15-18-11-8-7-9-12-18/h7-9,11-12,17,21-24,33,40H,3,5-6,10,13-15H2,1-2,4H3,(H,34,35)(H,36,37)(H,38,39)/t17?,21?,22-,23-,24-,28-,29-,30-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](N1C)C2=CC(=C(C=C2)O)OC)C3=CC=CC=C3
InChI: InChI=1S/C18H21NO3/c1-12-17(13-7-5-4-6-8-13)22-18(19(12)2)14-9-10-15(20)16(11-14)21-3/h4-12,17-18,20H,1-3H3/t12-,17-,18-/m0/s1
SMILES: CCC(=O)N1[C@H]([C@@H]2CC=C[C@H]2C3=C1C=CC4=CC=CC=C43)C5=CC=C(C=C5)F
InChI: InChI=1S/C25H22FNO/c1-2-23(28)27-22-15-12-16-6-3-4-7-19(16)24(22)20-8-5-9-21(20)25(27)17-10-13-18(26)14-11-17/h3-8,10-15,20-21,25H,2,9H2,1H3/t20-,21-,25+/m1/s1
SMILES: CCOCCCN([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C(=O)CC4CC5CCC4C5
InChI: InChI=1S/C31H44N2O8/c1-3-40-10-4-8-33(26(36)15-21-12-18-5-6-20(21)11-18)24-16-23(31(38)32-7-9-34)27-22-13-19(17-35)14-25(39-2)29(22)41-30(27)28(24)37/h13-14,16,18,20-21,24,27-28,30,34-35,37H,3-12,15,17H2,1-2H3,(H,32,38)/t18?,20?,21?,24-,27+,28+,30+/m1/s1
SMILES: C1[C@@H]([C@H](CN1)CN(CC2=CC3=C(C=C2)C=C(C=C3)C#N)C4=CC=C(C=C4)Cl)CC5=CC=CC=C5
InChI: InChI=1S/C30H28ClN3/c31-29-10-12-30(13-11-29)34(20-24-7-9-25-15-23(17-32)6-8-26(25)16-24)21-28-19-33-18-27(28)14-22-4-2-1-3-5-22/h1-13,15-16,27-28,33H,14,18-21H2/t27-,28+/m0/s1
SMILES: C[C@H]1C=C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C
InChI: InChI=1S/C11H13NO3/c1-5-3-4-6-7-8(9(5)15-6)11(14)12(2)10(7)13/h3-9H,1-2H3/t5-,6-,7-,8-,9+/m0/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)OC3=C(C=C4)OC
InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13H,8-10H2,1-3H3/t12-,13+,19-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O
InChI: InChI=1S/C33H40O22/c1-8-18(40)24(46)30(55-32-26(48)28(21(43)16(7-35)52-32)53-31-25(47)23(45)20(42)15(6-34)51-31)33(49-8)54-29-22(44)17-11(37)4-10(36)5-14(17)50-27(29)9-2-12(38)19(41)13(39)3-9/h2-5,8,15-16,18,20-21,23-26,28,30-43,45-48H,6-7H2,1H3/t8-,15+,16+,18-,20-,21-,23-,24+,25+,26+,28-,30+,31-,32-,33-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC3=C(C=C(C=C3C)C(C)(C)C)C
InChI: InChI=1S/C22H32N2O2/c1-14-11-17(21(4,5)6)12-15(2)18(14)13-24-19(25)22(23-20(24)26)10-8-7-9-16(22)3/h11-12,16H,7-10,13H2,1-6H3,(H,23,26)/t16-,22+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)OP(=O)(O2)O)O)O)O
InChI: InChI=1S/C6H11O8P/c7-1-2-3(8)4(9)5-6(12-2)14-15(10,11)13-5/h2-9H,1H2,(H,10,11)/t2-,3-,4+,5-,6-/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]([C@@H]([C@@H]1[C@H](OC(O1)(C)C)C(=O)O)OCC2=CC=CC=C2)[C@@H](C3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C38H52O7Si/c1-26(2)46(27(3)4,28(5)6)45-35(32(31-22-16-11-17-23-31)41-24-29-18-12-9-13-19-29)33(42-25-30-20-14-10-15-21-30)34-36(37(39)40)44-38(7,8)43-34/h9-23,26-28,32-36H,24-25H2,1-8H3,(H,39,40)/t32-,33-,34-,35-,36+/m1/s1
SMILES: C[C@H]1[C@H]([C@]2(CO[C@@H](N2C1=O)C(C)(C)C)C(=O)OC)O
InChI: InChI=1S/C13H21NO5/c1-7-8(15)13(11(17)18-5)6-19-10(12(2,3)4)14(13)9(7)16/h7-8,10,15H,6H2,1-5H3/t7-,8+,10+,13+/m0/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CCC=C3NC2=N1)C4=CC(=CC=C4)F
InChI: InChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-7-4-8-13(23)14(12)15(22(16)21-17)10-5-3-6-11(18)9-10/h3,5-7,9,14-15H,2,4,8H2,1H3,(H,19,20,21)/t14-,15-/m0/s1
SMILES: C[C@H]1C[C@@]([C@@H](C[NH+]1C)C)(CCN(CC2=CC=C(C=C2)OC)C(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C26H36N2O2/c1-20-18-27(4)21(2)17-26(20,24-9-7-6-8-10-24)15-16-28(22(3)29)19-23-11-13-25(30-5)14-12-23/h6-14,20-21H,15-19H2,1-5H3/p+1/t20-,21+,26-/m1/s1