EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C(=O)C)C
InChI: InChI=1S/C21H32N2O3/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24/h11,14,16-17,19H,4-10,12-13H2,1-3H3/p+1/t14-,16+,17+,19+,21+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4=C(C)C
InChI: InChI=1S/C19H19NO2/c1-10(2)15-12-8-9-13(15)17-16(12)18(21)20(19(17)22)14-7-5-4-6-11(14)3/h4-9,12-13,16-17H,1-3H3/t12-,13+,16-,17-/m0/s1
SMILES: CCC1=CC=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=COC7=C(C6)C=C(C=C7)O)C)C8=CC(=NN8C)C9=C(C1=C(S9)C=CC(=C1)Cl)C
InChI: InChI=1S/C45H39ClN4O6S/c1-5-23-6-9-27(10-7-23)49-41(52)30-13-12-29-32(38(30)43(49)54)19-33-42(53)50(37-20-34(47-48(37)4)40-22(2)31-18-26(46)8-15-36(31)57-40)44(55)45(33,3)39(29)25-16-24-17-28(51)11-14-35(24)56-21-25/h6-12,14-15,17-18,20-21,30,32-33,38-39,51H,5,13,16,19H2,1-4H3/t30-,32+,33-,38-,39-,45+/m0/s1
SMILES: COC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2N(CC3)C(=S)NCC4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C27H25Cl2N3O2S/c1-34-26(33)18-8-10-23-20(13-18)25-19(24(31-23)17-7-9-21(28)22(29)14-17)11-12-32(25)27(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,19,24-25,31H,11-12,15H2,1H3,(H,30,35)/t19-,24-,25-/m0/s1
SMILES: CCCCOC(=O)NCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C37H53N3O11S/c1-4-5-18-47-35(42)38-17-10-9-16-37(2,3)24-40(52(44,45)27-13-14-31-32(21-27)50-25-49-31)22-30(41)29(20-26-11-7-6-8-12-26)39-36(43)51-33-23-48-34-28(33)15-19-46-34/h6-8,11-14,21,28-30,33-34,41H,4-5,9-10,15-20,22-25H2,1-3H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C3=N[C@@H](C(=O)O[C@@H]23)CC4=CC=CC=C4
InChI: InChI=1S/C19H23NO2/c1-18(2)13-9-10-19(18,3)16-15(13)20-14(17(21)22-16)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14-,16-,19+/m1/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=C\3/C(=O)OC(=N3)C4=CC=CC=C4OC(F)F
InChI: InChI=1S/C19H15F2NO4/c1-10-8-13(10)16-7-6-11(24-16)9-14-18(23)26-17(22-14)12-4-2-3-5-15(12)25-19(20)21/h2-7,9-10,13,19H,8H2,1H3/b14-9-/t10-,13-/m1/s1
SMILES: C[C@H]1C=CC(=O)O[C@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C23H28O3Si/c1-18-15-16-22(24)26-21(18)17-25-27(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,18,21H,17H2,1-4H3/t18-,21-/m0/s1
SMILES: CCOP(=O)([C@@H]1CC=C[C@H]([C@H]1C#N)N2C(=O)CCC2=O)OCC
InChI: InChI=1S/C15H21N2O5P/c1-3-21-23(20,22-4-2)13-7-5-6-12(11(13)10-16)17-14(18)8-9-15(17)19/h5-6,11-13H,3-4,7-9H2,1-2H3/t11-,12-,13-/m1/s1
SMILES: CCCCNC1=C2C(=NC(=N1)SCCC)N(N=N2)[C@H]3C[C@H]([C@@H]([C@@H]3O)O)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI: InChI=1S/C23H35N7O7S/c1-3-5-8-24-20-17-21(27-23(26-20)38-9-4-2)30(29-28-17)14-10-12(18(34)19(14)35)6-7-15(31)25-13(22(36)37)11-16(32)33/h12-14,18-19,34-35H,3-11H2,1-2H3,(H,25,31)(H,32,33)(H,36,37)(H,24,26,27)/t12-,13+,14+,18+,19-/m1/s1
SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)CO)O)C)C)C4=CC(=O)OC4
InChI: InChI=1S/C25H38O7/c1-5-15(2)22(29)32-18(17-10-21(28)30-12-17)11-23(4)16(3)9-20(27)25(13-26)19(23)7-6-8-24(25)14-31-24/h10,15-16,18-20,26-27H,5-9,11-14H2,1-4H3/t15-,16+,18-,19+,20-,23-,24-,25-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC=CC=C2S(=O)(=O)C
InChI: InChI=1S/C18H24N2O6S/c1-12-7-3-5-9-14(12)19-18(23)20-16(21)11-26-17(22)13-8-4-6-10-15(13)27(2,24)25/h4,6,8,10,12,14H,3,5,7,9,11H2,1-2H3,(H2,19,20,21,23)/t12-,14-/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@@](C3[C@@H](CN2C1)C4(CC56C(C4(CC3O)O)CCC7[C@@]5(CCC(C7(O6)O)OC(=O)C8=CC=CC(=C8)/C(=C(\C)/C(=O)O)/C)C)O)(C)O
InChI: InChI=1S/C39H53NO10/c1-20-9-12-29-35(5,45)31-25(18-40(29)17-20)37(47)19-38-28(36(37,46)16-26(31)41)11-10-27-34(38,4)14-13-30(39(27,48)50-38)49-33(44)24-8-6-7-23(15-24)21(2)22(3)32(42)43/h6-8,15,20,25-31,41,45-48H,9-14,16-19H2,1-5H3,(H,42,43)/b22-21+/t20-,25+,26?,27?,28?,29-,30?,31?,34-,35+,36?,37?,38?,39?/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C17H24N2O2S/c20-22(21,16-4-2-1-3-5-16)19-10-8-18(9-11-19)17-13-14-6-7-15(17)12-14/h1-5,14-15,17H,6-13H2/t14-,15-,17-/m0/s1
SMILES: CC1=CC[C@@H]([C@H]([C@H]1C[C@@H]([C@@H](C=C)OC2=CC=C(C=C2)OC)OC(=O)C(C)(C)C)C[C@H](CC=C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C(C)C
InChI: InChI=1S/C48H66O5Si/c1-13-21-38(53-54(48(9,10)11,39-22-17-15-18-23-39)40-24-19-16-20-25-40)32-43-41(34(3)4)31-26-35(5)42(43)33-45(52-46(49)47(6,7)8)44(14-2)51-37-29-27-36(50-12)28-30-37/h13-20,22-30,34,38,41-45H,1-2,21,31-33H2,3-12H3/t38-,41+,42-,43+,44+,45-/m0/s1
SMILES: CCC[C@H]1[C@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\Br)C
InChI: InChI=1S/C22H33BrO2/c1-5-7-17-15(3)21(24)25-20(17)12-14(2)18-9-10-19-16(13-23)8-6-11-22(18,19)4/h13-14,17-20H,3,5-12H2,1-2,4H3/b16-13+/t14-,17-,18-,19+,20-,22-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)O)N=[N+]=[N-])O
InChI: InChI=1S/C19H21N3O6S2/c1-12-7-9-14(10-8-12)30(25,26)27-11-15-17(23)16(21-22-20)18(24)19(28-15)29-13-5-3-2-4-6-13/h2-10,15-19,23-24H,11H2,1H3/t15-,16+,17-,18-,19+/m1/s1
SMILES: CC/C=C\C/C=C/CC(/C=C/C1[C@@H](C[C@@H]([C@@H]1C/C=C\CCC(=O)O)O)O)O
InChI: InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6+,9-7-,15-14+/t17?,18-,19?,20+,21-/m1/s1
SMILES: C(CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C27H50N2O22/c30-4-8(34)22(50-26-20(44)14(38)12(36)10(6-32)48-26)16(40)18(42)24(46)28-2-1-3-29-25(47)19(43)17(41)23(9(35)5-31)51-27-21(45)15(39)13(37)11(7-33)49-27/h8-23,26-27,30-45H,1-7H2,(H,28,46)(H,29,47)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,26?,27?/m1/s1
SMILES: COCCCN=CC1C(=NN(C1=O)C2=N[C@@H]3C=CC=C[C@H]3S2)C4=CC=CC=C4
InChI: InChI=1S/C21H22N4O2S/c1-27-13-7-12-22-14-16-19(15-8-3-2-4-9-15)24-25(20(16)26)21-23-17-10-5-6-11-18(17)28-21/h2-6,8-11,14,16-18H,7,12-13H2,1H3/t16?,17-,18-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5
InChI: InChI=1S/C24H31N3O4/c28-22(7-9-27-23(29)19-3-1-2-4-20(19)24(27)30)26-12-10-25(11-13-26)16-17-5-6-21-18(15-17)8-14-31-21/h5-6,15,19-20H,1-4,7-14,16H2/p+1/t19-,20-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)COC(=O)C2=CC(=C(C=C2Cl)F)F)C(C)C
InChI: InChI=1S/C19H23ClF2O4/c1-10(2)12-5-4-11(3)6-17(12)26-18(23)9-25-19(24)13-7-15(21)16(22)8-14(13)20/h7-8,10-12,17H,4-6,9H2,1-3H3/t11-,12-,17+/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C
InChI: InChI=1S/C21H24N2O5/c1-12-8-13(2)19(14(3)9-12)22-17(24)11-28-18(25)10-23-20(26)15-6-4-5-7-16(15)21(23)27/h4-5,8-9,15-16H,6-7,10-11H2,1-3H3,(H,22,24)/t15-,16-/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C([C@]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)(F)F)N
InChI: InChI=1S/C20H34F2N4O11/c1-8(15(31)26-9(2)17(33)34)25-16(32)10(23)5-3-4-6-24-18(35)19(21,22)20(36)14(30)13(29)12(28)11(7-27)37-20/h8-14,27-30,36H,3-7,23H2,1-2H3,(H,24,35)(H,25,32)(H,26,31)(H,33,34)/t8-,9-,10-,11+,12-,13-,14+,20+/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@H]2CN(CC3)C)C(=O)CNCCCO
InChI: InChI=1S/C18H27N3O2/c1-13-4-5-16-14(10-13)15-12-20(2)8-6-17(15)21(16)18(23)11-19-7-3-9-22/h4-5,10,15,17,19,22H,3,6-9,11-12H2,1-2H3/t15-,17-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=C(C=C(C=C3)OC)OC)C(=O)NC4=CC=C(C=C4)OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(O6)C7=C(C=CC(=C7)C(F)(F)F)Cl)C
InChI: InChI=1S/C51H54ClF3N2O8/c1-31-7-6-23-49(2)42(22-24-50(49,61)30-57(29-33-10-15-38(63-4)28-46(33)64-5)48(60)56-35-12-16-37(62-3)17-13-35)39-18-9-32(25-36(58)14-8-31)26-40(39)47(59)45-21-20-44(65-45)41-27-34(51(53,54)55)11-19-43(41)52/h7,9-13,15-21,26-28,36,42,58,61H,6,8,14,22-25,29-30H2,1-5H3,(H,56,60)/t36-,42-,49-,50+/m0/s1
SMILES: CC(=O)OC[C@@]1(C[C@@H]2[C@H]([C@@H](C1)OC(=O)C)OC(O2)C3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C20H24O8/c1-12(21)24-11-20(28-14(3)23)9-16(25-13(2)22)18-17(10-20)26-19(27-18)15-7-5-4-6-8-15/h4-8,16-19H,9-11H2,1-3H3/t16-,17-,18+,19?,20-/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)N2[C@H]([C@H](C2=O)OC3=CC=CC=C3C)C4=CC=C(C=C4)C(=O)OC
InChI: InChI=1S/C27H25NO6/c1-4-33-27(31)20-13-15-21(16-14-20)28-23(18-9-11-19(12-10-18)26(30)32-3)24(25(28)29)34-22-8-6-5-7-17(22)2/h5-16,23-24H,4H2,1-3H3/t23-,24+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)C[NH+]3CC[NH+](CC3)CC4=CC(=CC=C4)Cl
InChI: InChI=1S/C21H29ClN4O2/c1-16-5-2-3-8-21(16)19(27)26(20(28)23-21)15-25-11-9-24(10-12-25)14-17-6-4-7-18(22)13-17/h4,6-7,13,16H,2-3,5,8-12,14-15H2,1H3,(H,23,28)/p+2/t16-,21+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)COC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C21H25NO4/c1-15-6-2-5-9-19(15)22-20(23)13-26-21(24)14-25-18-11-10-16-7-3-4-8-17(16)12-18/h3-4,7-8,10-12,15,19H,2,5-6,9,13-14H2,1H3,(H,22,23)/t15-,19+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@](N(C(=O)O2)CC3=CC=CC=C3)(C4=CC=C(C=C4)OC)O
InChI: InChI=1S/C24H23NO5/c1-28-20-12-8-18(9-13-20)22-24(27,19-10-14-21(29-2)15-11-19)25(23(26)30-22)16-17-6-4-3-5-7-17/h3-15,22,27H,16H2,1-2H3/t22-,24+/m1/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@H]2S1)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C15H18N2O5S2/c1-9(18)16-15-17(11-7-24(19,20)8-14(11)23-15)10-4-5-12(21-2)13(6-10)22-3/h4-6,11,14H,7-8H2,1-3H3/t11-,14-/m1/s1
SMILES: CN(C)C(=O)C(=C)[C@@H]1[C@H](O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C13H14N2O4/c1-8(13(16)14(2)3)11-12(19-11)9-4-6-10(7-5-9)15(17)18/h4-7,11-12H,1H2,2-3H3/t11-,12-/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)OC4(CCN(CC4)C5=CC=CC=C5F)OC)OC6(C7=CC=CC=C7OC8=CC=CC=C86)C9=CC=CC=C9
InChI: InChI=1S/C56H60FN6O9P/c1-38(2)63(39(3)4)73(67-36-18-32-58)68-37-48-50(72-56(41-21-10-7-11-22-41)42-23-12-16-27-46(42)69-47-28-17-13-24-43(47)56)51(71-55(66-5)30-34-61(35-31-55)45-26-15-14-25-44(45)57)53(70-48)62-33-29-49(60-54(62)65)59-52(64)40-19-8-6-9-20-40/h6-17,19-29,33,38-39,48,50-51,53H,18,30-31,34-37H2,1-5H3,(H,59,60,64,65)/t48-,50-,51-,53-,73?/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CN2C3=CC=CC=C3C(=O)C2=O
InChI: InChI=1S/C19H22N2O5/c1-12-6-2-4-8-14(12)20-16(22)11-26-17(23)10-21-15-9-5-3-7-13(15)18(24)19(21)25/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,20,22)/t12-,14+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C26H28N2O3/c1-16(18-10-6-3-7-11-18)27-24(29)21(14-17-8-4-2-5-9-17)28-25(30)22-19-12-13-20(15-19)23(22)26(28)31/h2-11,16,19-23H,12-15H2,1H3,(H,27,29)/t16-,19-,20+,21-,22-,23+/m0/s1
SMILES: CCCCC1=CN=NN1[C@H]2CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OCC=C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C41H58N4O7/c1-4-7-15-30-28-42-44-45(30)37-27-35(43-52-38-17-10-13-24-49-38)33-25-29(14-8-11-20-46)32(16-9-12-21-47)39-34-26-31(48-22-5-2)18-19-36(34)51-41(37,40(33)39)50-23-6-3/h5-6,18-19,25-26,28-29,32,37-40,46-47H,2-4,7-17,20-24,27H2,1H3/t29-,32+,37-,38?,39+,40+,41+/m0/s1
SMILES: CC1(C2(CCC(O1)(CC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI: InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15?,16?/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4[C@H](C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C
InChI: InChI=1S/C26H32O6/c1-22(2)20-19(28)21(29)25(5)16(23(20,3)9-7-18(27)32-22)6-10-24(4)15(14-8-11-30-13-14)12-17-26(24,25)31-17/h7-9,11,13,15-17,19-20,28H,6,10,12H2,1-5H3/t15-,16+,17+,19+,20-,23+,24-,25-,26+/m0/s1
SMILES: C[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@@]1(C(=O)CO)C56CC7CC(C5)CC(C7)(C6)NC(=O)O)C)O)F)C
InChI: InChI=1S/C33H44FNO6/c1-18-8-24-23-5-4-21-10-22(37)6-7-28(21,2)33(23,34)25(38)15-29(24,3)32(18,26(39)16-36)30-11-19-9-20(12-30)14-31(13-19,17-30)35-27(40)41/h6-7,10,18-20,23-25,35-36,38H,4-5,8-9,11-17H2,1-3H3,(H,40,41)/t18-,19?,20?,23?,24?,25-,28-,29-,30?,31?,32+,33?/m0/s1
SMILES: CCC(=O)C(=O)N(CCOC)[C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO
InChI: InChI=1S/C24H32N2O9/c1-4-17(29)24(32)26(6-8-33-2)16-11-15(23(31)25-5-7-27)19-14-9-13(12-28)10-18(34-3)21(14)35-22(19)20(16)30/h9-11,16,19-20,22,27-28,30H,4-8,12H2,1-3H3,(H,25,31)/t16-,19+,20+,22+/m1/s1
SMILES: C1=CC=C2[C@@H]3[C@@H]4[C@H]([C@H](N3C=CC2=C1)C(=O)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)N(C4=O)C6=CC=CC=C6F
InChI: InChI=1S/C27H18FN3O5/c28-19-10-3-4-11-20(19)30-26(33)21-22(27(30)34)24(25(32)16-7-5-8-17(14-16)31(35)36)29-13-12-15-6-1-2-9-18(15)23(21)29/h1-14,21-24H/t21-,22+,23+,24-/m0/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H](O1)C[S+]2C[C@H]([C@@H]([C@H]2COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OS(=O)(=O)[O-])OCC6=CC=CC=C6
InChI: InChI=1S/C39H44O10S2/c1-43-39-38(47-25-32-20-12-5-13-21-32)37(49-51(40,41)42)34(48-39)28-50-27-33(45-23-30-16-8-3-9-17-30)36(46-24-31-18-10-4-11-19-31)35(50)26-44-22-29-14-6-2-7-15-29/h2-21,33-39H,22-28H2,1H3/t33-,34-,35-,36+,37-,38+,39+,50?/m1/s1
SMILES: COC1=CC=CC=C1CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N.[O-]Cl(=O)(=O)=O
InChI: InChI=1S/C18H21N5O6.ClHO4/c1-27-11-5-3-2-4-10(11)7-28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)29-18;2-1(3,4)5/h2-5,8-9,12,14-15,18-19,24-26H,6-7H2,1H3;(H,2,3,4,5)/t12-,14-,15-,18-;/m1./s1
SMILES: C1=CN(C=C1[N+](=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C9H15N2O15P3/c12-7-6(4-23-28(19,20)26-29(21,22)25-27(16,17)18)24-9(8(7)13)10-2-1-5(3-10)11(14)15/h1-3,6-9,12-13H,4H2,(H,19,20)(H,21,22)(H2,16,17,18)/t6-,7-,8-,9-/m1/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C(=O)CN3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C25H38N4O2/c1-19-7-5-8-20(2)25(19)26-23(30)17-27-13-15-28(16-14-27)24(31)18-29-12-6-10-21-9-3-4-11-22(21)29/h5,7-8,21-22H,3-4,6,9-18H2,1-2H3,(H,26,30)/t21-,22-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=C5C)C(=O)O1
InChI: InChI=1S/C27H31NO2/c1-17-7-3-5-9-22(17)20-11-12-21(28-16-20)13-14-24-23-10-6-4-8-19(23)15-25-26(24)18(2)30-27(25)29/h3,5,7,9,11-14,16,18-19,23-26H,4,6,8,10,15H2,1-2H3/b14-13+/t18-,19+,23-,24+,25-,26+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C62H66O11/c1-63-61-59(69-42-51-33-19-7-20-34-51)57(67-40-49-29-15-5-16-30-49)56(66-39-48-27-13-4-14-28-48)54(72-61)45-71-62-60(70-43-52-35-21-8-22-36-52)58(68-41-50-31-17-6-18-32-50)55(65-38-47-25-11-3-12-26-47)53(73-62)44-64-37-46-23-9-2-10-24-46/h2-36,53-62H,37-45H2,1H3/t53-,54-,55-,56-,57+,58+,59-,60+,61+,62+/m1/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)NC2=CC=CC=C2C(F)(F)F
InChI: InChI=1S/C20H28F3N3O2/c1-13-8-4-6-10-16(13)25-19(28)14(2)26(3)12-18(27)24-17-11-7-5-9-15(17)20(21,22)23/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,24,27)(H,25,28)/p+1/t13-,14-,16+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H]3C(=O)N(C(=O)[C@]3(N4N2CCC4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C27H25N3O3/c1-33-22-15-13-19(14-16-22)24-23-25(31)30(21-11-6-3-7-12-21)26(32)27(23,20-9-4-2-5-10-20)29-18-8-17-28(24)29/h2-7,9-16,23-24H,8,17-18H2,1H3/t23-,24+,27-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)OCC6=CC=CC=C6)O
InChI: InChI=1S/C37H36N2O7/c1-25-22-39(36(43)38-34(25)42)35-32(41)33(44-23-26-14-6-2-7-15-26)31(40)30(46-35)24-45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-22,30-33,35,40-41H,23-24H2,1H3,(H,38,42,43)/t30-,31-,32-,33-,35-/m1/s1
SMILES: C[C@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC=C3C(=O)NC4=CC(=C(C=C4)C)C
InChI: InChI=1S/C24H24N2O3/c1-14-11-12-17(13-16(14)3)25-22(27)18-8-4-5-10-20(18)26-23(28)19-9-6-7-15(2)21(19)24(26)29/h4-8,10-13,15,19,21H,9H2,1-3H3,(H,25,27)/t15-,19+,21+/m0/s1
SMILES: CCNC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(N2)[C@H]4[C@@]56CCN([C@@H](C5C3)CC7=C6C(=C(C=C7)OC)O4)C)C
InChI: InChI=1S/C29H37N5O4/c1-5-30-28(36)34-12-10-33(11-13-34)27(35)23-16(2)18-15-19-20-14-17-6-7-21(37-4)25-22(17)29(19,8-9-32(20)3)26(38-25)24(18)31-23/h6-7,19-20,26,31H,5,8-15H2,1-4H3,(H,30,36)/t19?,20-,26+,29+/m1/s1
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CC4=CC=C(C=C4)O)OC)OC2)C(=O)OC
InChI: InChI=1S/C20H22N6O7S/c1-25-19(22-23-24-25)34-10-12-9-33-18-20(32-3,17(30)26(18)15(12)16(29)31-2)21-14(28)8-11-4-6-13(27)7-5-11/h4-7,18,27H,8-10H2,1-3H3,(H,21,28)/t18-,20+/m1/s1
SMILES: [B-](F)(F)(F)F.CC(C1=CC(=C/C(=C/N[C@H]2[C@@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3)OC)C(C)(C)C)/C1=O)OC)(C)C.[Cr]
InChI: InChI=1S/C30H42N2O4.BF4.Cr/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;2-1(3,4)5;/h13-18,25-26,31-32H,9-12H2,1-8H3;;/q;-1;/b19-17-,20-18-;;/t25-,26-;;/m1../s1
SMILES: CCOC(=O)[C@@H]1[C@@H](C(OC1=O)(C)C)[C@@H](C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H23ClO5/c1-4-28-21(26)18-19(23(2,3)29-22(18)27)17(14-8-6-5-7-9-14)20(25)15-10-12-16(24)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@H]1OC3=CC=C(C=C3)OC)O
InChI: InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-11(22-4)6-8-12/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15+,16+,17-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2/C(=N\O)/[C@@H]3[C@H](O2)OC(O3)(C)C)C
InChI: InChI=1S/C12H19NO6/c1-11(2)15-5-6(17-11)8-7(13-14)9-10(16-8)19-12(3,4)18-9/h6,8-10,14H,5H2,1-4H3/b13-7+/t6-,8-,9-,10-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O[Si](C)(C)C(C)(C)C)(CC(=O)N)O
InChI: InChI=1S/C23H44N4O6Si2/c1-21(2,3)34(7,8)31-14-15-23(30,13-17(25)28)18(33-35(9,10)22(4,5)6)19(32-15)27-12-11-16(24)26-20(27)29/h11-12,15,18-19,30H,13-14H2,1-10H3,(H2,25,28)(H2,24,26,29)/t15-,18+,19-,23-/m1/s1
SMILES: CC(C)CC(=O)O[C@@H]1[C@H](C2=C(C=CC(=C2O)/C=C/C(=O)N3CCCCC3)OC1(C)C)N4CCCCC4
InChI: InChI=1S/C29H42N2O5/c1-20(2)19-24(33)35-28-26(31-17-9-6-10-18-31)25-22(36-29(28,3)4)13-11-21(27(25)34)12-14-23(32)30-15-7-5-8-16-30/h11-14,20,26,28,34H,5-10,15-19H2,1-4H3/b14-12+/t26-,28+/m0/s1
SMILES: C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]4[C@H]2C(=NO4)/C=C/C5=CC=CC=C5)C(=O)N(C3=O)CC(=O)O
InChI: InChI=1S/C20H18N2O5/c23-14(24)9-22-19(25)16-11-8-12(17(16)20(22)26)18-15(11)13(21-27-18)7-6-10-4-2-1-3-5-10/h1-7,11-12,15-18H,8-9H2,(H,23,24)/b7-6+/t11-,12-,15-,16-,17+,18-/m1/s1
SMILES: CCCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)[C@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C21H29NO3S/c1-3-8-25-21(24)18-15-7-4-12(2)9-17(15)26-20(18)22-19(23)16-11-13-5-6-14(16)10-13/h12-14,16H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14+,16+/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN[C@H](C)CCC4=CC=CO4)C
InChI: InChI=1S/C23H33NO3/c1-15-6-4-10-23(3)13-21-18(12-20(15)23)19(22(25)27-21)14-24-16(2)8-9-17-7-5-11-26-17/h5,7,11-12,15-16,18-19,21,24H,4,6,8-10,13-14H2,1-3H3/t15-,16+,18+,19-,21+,23+/m0/s1
SMILES: CS(=O)(=O)OC1=CC=C(C=C1)OCCC2=CC=C(C=C2)CC(C(=O)O)SCCC3=CC=C(C=C3)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
InChI: InChI=1S/C26H28O7S2.C19H22N2O/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-13,25,27H,14-18H2,1H3,(H,28,29);2-7,9,13-14,18-19,22H,1,8,10-12H2/t;13-,14-,18-,19+/m.0/s1
SMILES: C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
InChI: InChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11-,12+,14-,15+,16-,18+,19+,20+,21+,22-,23-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1
SMILES: CC(C)[C@@]1([C@@H]2CC[C@@H]3[C@@]([C@H]2CC[C@H]1O)(CCCC3(C)C)C)O
InChI: InChI=1S/C20H36O2/c1-13(2)20(22)15-7-9-16-18(3,4)11-6-12-19(16,5)14(15)8-10-17(20)21/h13-17,21-22H,6-12H2,1-5H3/t14-,15+,16-,17+,19+,20-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNS(=O)(=O)C5=CC=CC=C5)CSC6=NN=NN6C7=CC=C(C=C7)O
InChI: InChI=1S/C39H37N5O6S2/c1-26-36(25-51-39-41-42-43-44(39)33-18-20-34(46)21-19-33)49-38(50-37(26)30-12-10-27(24-45)11-13-30)31-16-14-29(15-17-31)32-7-5-6-28(22-32)23-40-52(47,48)35-8-3-2-4-9-35/h2-22,26,36-38,40,45-46H,23-25H2,1H3/t26-,36+,37+,38+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@]3([C@@H](C=C2C1)O)C)CCC4=O)C)C
InChI: InChI=1S/C36H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(39)40-28-21-23-34(2)27(25-28)26-32(38)36(4)29-19-20-31(37)35(29,3)24-22-30(34)36/h26,28-30,32,38H,5-25H2,1-4H3/t28-,29+,30+,32+,34-,35-,36-/m0/s1
SMILES: C[C@H]1C=C([C@H]2[C@H]([C@@H]1CO[C@H]2C3=CC(=C(C=C3)O)OC)C)C
InChI: InChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12-,14+,17-,18-/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CN(CC5=CC=C(C=C5)OC(F)(F)F)C(=O)CC6=CC(=C(C=C6)OC)OC)O)C)O
InChI: InChI=1S/C38H46F3NO6/c1-35-16-13-27(43)21-26(35)8-11-29-30(35)14-17-36(2)31(29)15-18-37(36,45)23-42(22-24-5-9-28(10-6-24)48-38(39,40)41)34(44)20-25-7-12-32(46-3)33(19-25)47-4/h5-12,19,27,30-31,43,45H,13-18,20-23H2,1-4H3/t27-,30-,31-,35-,36-,37+/m0/s1
SMILES: COC(=O)COC1=CC=C(C=C1)[C@H]2[C@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)C(=O)O
InChI: InChI=1S/C22H21NO5/c1-27-20(24)12-28-15-8-5-13(6-9-15)21-17-4-2-3-16(17)18-11-14(22(25)26)7-10-19(18)23-21/h2-3,5-11,16-17,21,23H,4,12H2,1H3,(H,25,26)/t16-,17+,21+/m1/s1
SMILES: C[C@@H]1C[C@@]([C@@H](CN1C)C)(CC2=CC=CC=C2)NCCC3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,17-22-9-7-6-8-10-22)26-14-13-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/t19-,20-,25+/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)N2[C@@H]3C=C[C@H](N2C(=O)OCC4=CC=CC=C4)[C@@H]5[C@H]3[C@H]([C@@H]5Br)Br
InChI: InChI=1S/C24H22Br2N2O4/c25-21-19-17-11-12-18(20(19)22(21)26)28(24(30)32-14-16-9-5-2-6-10-16)27(17)23(29)31-13-15-7-3-1-4-8-15/h1-12,17-22H,13-14H2/t17-,18+,19+,20-,21-,22-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2(C3CCC4C(=O)C(=C)CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C
InChI: InChI=1S/C26H40O3/c1-16-10-14-25(6)18(22(16)28)8-9-20-24(5)13-12-21(29-17(2)27)23(3,4)19(24)11-15-26(20,25)7/h18-21H,1,8-15H2,2-7H3/t18?,19?,20?,21-,24-,25+,26+/m0/s1
SMILES: CC(C)[C@@H]([C@@H]1[C@H](O1)C(C)(C)C(=O)SC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI: InChI=1S/C29H37NO4S/c1-17(2)23(24-25(34-24)29(6,7)26(31)35-28(3,4)5)30-27(32)33-16-22-20-14-10-8-12-18(20)19-13-9-11-15-21(19)22/h8-15,17,22-25H,16H2,1-7H3,(H,30,32)/t23-,24+,25-/m0/s1
SMILES: C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)OC(=O)C)O)O)C)C)O
InChI: InChI=1S/C39H60O11/c1-19(16-22(47-20(2)40)32-35(6,7)50-32)27-29(43)31(45)37(9)25-11-10-24-34(4,5)26(12-13-38(24)18-39(25,38)15-14-36(27,37)8)49-33-30(44)28(42)23(17-46-33)48-21(3)41/h19,22-28,30-33,42,44-45H,10-18H2,1-9H3/t19-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33+,36-,37-,38-,39+/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN(C)[C@H](C)C(=O)N)C(=O)OCC=C)O
InChI: InChI=1S/C16H23N3O5S/c1-5-6-24-16(23)12-10(7-18(4)8(2)13(17)21)25-15-11(9(3)20)14(22)19(12)15/h5,8-9,11,15,20H,1,6-7H2,2-4H3,(H2,17,21)/t8-,9-,11+,15-/m1/s1
SMILES: CCN1CCN(CC1)C(=O)[C@]23CC[C@](C2(C)C)(C(=O)[C@@H]3Br)C
InChI: InChI=1S/C17H27BrN2O2/c1-5-19-8-10-20(11-9-19)14(22)17-7-6-16(4,15(17,2)3)13(21)12(17)18/h12H,5-11H2,1-4H3/t12-,16-,17+/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@]23CCCCC[C@H]2[C@@H](N1)CC(=O)O3
InChI: InChI=1S/C14H21NO4/c1-2-18-13(17)12-14-7-5-3-4-6-9(14)10(15-12)8-11(16)19-14/h9-10,12,15H,2-8H2,1H3/t9-,10-,12+,14+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C#N)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C35H27NO9/c36-21-27-29(43-33(38)24-15-7-2-8-16-24)31(45-35(40)26-19-11-4-12-20-26)30(44-34(39)25-17-9-3-10-18-25)28(42-27)22-41-32(37)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28+,29-,30+,31+/m0/s1