EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)Cl)C(=O)O)O)CC4=CC=CC=C4
InChI: InChI=1S/C23H19ClO4/c24-17-7-9-18(23(26)27)20(12-17)15-6-8-19-21(11-15)28-13-16(22(19)25)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,25H,10,13H2,(H,26,27)/t16-,22+/m0/s1
SMILES: CC(=O)[C@H]1C[C@H]([C@H]([C@H]1C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C13H18O7/c1-6(14)7-5-8(11(15)18-2)10(13(17)20-4)9(7)12(16)19-3/h7-10H,5H2,1-4H3/t7-,8-,9+,10-/m1/s1
SMILES: CC1([C@H]2CC[C@H]([C@@H]1C2)CN([C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)C=O)OC)C(=O)NCCO)C(=O)CCOC)C
InChI: InChI=1S/C31H43IN2O8/c1-31(2)21-6-5-19(22(31)15-21)16-34(27(37)7-10-40-3)24-13-20(30(39)33-8-9-35)14-25(28(24)38)42-29-23(32)11-18(17-36)12-26(29)41-4/h11-12,14,17,19,21-22,24-25,28,35,38H,5-10,13,15-16H2,1-4H3,(H,33,39)/t19-,21-,22-,24+,25-,28-/m0/s1
SMILES: CC1(O[C@H]2CC=C([C@H]([C@H]2O1)SC3=CC=CC=C3)C(=O)OC)C
InChI: InChI=1S/C17H20O4S/c1-17(2)20-13-10-9-12(16(18)19-3)15(14(13)21-17)22-11-7-5-4-6-8-11/h4-9,13-15H,10H2,1-3H3/t13-,14-,15+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OC(=O)[C@](CC3=CC=CC=C3)(C#N)N)CS(=O)(=O)N(C4CCCCC4)C5CCCCC5)C
InChI: InChI=1S/C32H47N3O4S/c1-30(2)25-18-19-31(30,28(20-25)39-29(36)32(34,22-33)21-24-12-6-3-7-13-24)23-40(37,38)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3,6-7,12-13,25-28H,4-5,8-11,14-21,23,34H2,1-2H3/t25-,28-,31-,32+/m1/s1
SMILES: CC(=O)N1[C@H]2[C@@H](C(=N1)C(=O)OC)C(=O)N(C2=O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C16H15N3O6/c1-8(20)19-13-11(12(17-19)16(23)25-3)14(21)18(15(13)22)9-4-6-10(24-2)7-5-9/h4-7,11,13H,1-3H3/t11-,13+/m1/s1
SMILES: CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)O[C@H]5C([C@H](C([C@H](O5)CO)O)O)O
InChI: InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10?,12?,13-,14?,15+,16+,18?,19-,20?,23?,25+,26+,27-/m0/s1
SMILES: CC(C)(C)N1[C@@H]([C@@H](S1(=O)=O)SC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H21NO2S2/c1-18(2,3)19-16(14-10-6-4-7-11-14)17(23(19,20)21)22-15-12-8-5-9-13-15/h4-13,16-17H,1-3H3/t16-,17-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](O[C@]([C@H]1C(=O)OC)(/C=C(\C#N)/C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C29H23Cl2NO5/c1-35-27(33)24-25(28(34)36-2)29(21-6-4-3-5-7-21,37-26(24)19-10-14-23(31)15-11-19)16-20(17-32)18-8-12-22(30)13-9-18/h3-16,24-26H,1-2H3/b20-16+/t24-,25+,26+,29+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC3=C(C=C(C=C3)Br)F
InChI: InChI=1S/C16H18BrFN2O2/c1-10-4-2-3-7-16(10)14(21)20(15(22)19-16)9-11-5-6-12(17)8-13(11)18/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,22)/t10-,16-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)N[C@@H]2CC(=O)N(C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H24ClN3O2/c1-12-4-2-3-5-16(12)21-18(24)20-14-10-17(23)22(11-14)15-8-6-13(19)7-9-15/h6-9,12,14,16H,2-5,10-11H2,1H3,(H2,20,21,24)/t12-,14+,16-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C(=O)OC)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C26H28O9/c1-26(2)31-15-20(35-26)22-21(34-24(28)17-12-8-5-9-13-17)18(14-19(32-22)25(29)30-3)33-23(27)16-10-6-4-7-11-16/h4-13,18-22H,14-15H2,1-3H3/t18-,19-,20-,21-,22-/m1/s1
SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)OC[C@H]2CCN3[C@@H]2CCC3)OC)O)C
InChI: InChI=1S/C21H29NO4/c1-14(2)6-7-15-11-17(12-19(25-3)20(15)23)21(24)26-13-16-8-10-22-9-4-5-18(16)22/h6,11-12,16,18,23H,4-5,7-10,13H2,1-3H3/t16-,18-/m1/s1
SMILES: CC(C)(C)N1C(=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=C(C=C5OC)OC)O)C6=CC=CC=C6)C7=CC(=CC=C7)Cl
InChI: InChI=1S/C38H37ClN2O7/c1-37(2,3)41-33(43)25-15-14-24-26(30(25)35(41)45)19-27-34(44)40(22-13-9-12-21(39)16-22)36(46)38(27,20-10-7-6-8-11-20)32(24)31-28(42)17-23(47-4)18-29(31)48-5/h6-14,16-18,25-27,30,32,42H,15,19H2,1-5H3/t25-,26+,27-,30-,32+,38+/m0/s1
SMILES: CC1=C(N=C(N1)C2=CC=CC=N2)[C@@H]3[C@H](C3(C)C)C4=CC(=CC(=C4)Cl)Cl
InChI: InChI=1S/C20H19Cl2N3/c1-11-18(25-19(24-11)15-6-4-5-7-23-15)17-16(20(17,2)3)12-8-13(21)10-14(22)9-12/h4-10,16-17H,1-3H3,(H,24,25)/t16-,17+/m1/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CCC5=CC(=C(C=C5C4)OC)OC
InChI: InChI=1S/C35H43N3O8/c1-5-44-32(40)18-36-35(41)37-28-12-10-25(11-13-28)34-45-31(22(2)33(46-34)24-8-6-23(21-39)7-9-24)20-38-15-14-26-16-29(42-3)30(43-4)17-27(26)19-38/h6-13,16-17,22,31,33-34,39H,5,14-15,18-21H2,1-4H3,(H2,36,37,41)/t22-,31+,33+,34+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H]3CNCC=C3C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C20H17N5O2/c1-27-19(26)13-4-2-12(3-5-13)17-16-9-25-7-6-14(16)15(8-21)18(24)20(17,10-22)11-23/h2-6,16-17,25H,7,9,24H2,1H3/t16-,17+/m0/s1
SMILES: CCCCCC(=O)O[C@H]1C[C@@H](C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)OC(=O)CCCCC)C)/C1)OC(=O)CCCCC
InChI: InChI=1S/C45H74O6/c1-9-12-15-22-41(46)49-37-31-36(34(5)40(32-37)50-42(47)23-16-13-10-2)26-25-35-21-19-30-45(8)38(27-28-39(35)45)33(4)20-18-29-44(6,7)51-43(48)24-17-14-11-3/h25-26,33,37-40H,5,9-24,27-32H2,1-4,6-8H3/b35-25+,36-26-/t33-,37-,38-,39+,40+,45-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@@H](C[C@H](C3=C)O)O)C
InChI: InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/t19-,23+,24-,25+,26-,27-/m1/s1
SMILES: CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@@](N(C1=O)C(=O)NCC4=CC=CC=N4)(CC5=CC=CC=C5)C(=O)NCC6CC6)C(=O)N(C3=O)C7=CC=CC=C7
InChI: InChI=1S/C38H39N5O5/c1-2-28-29-18-19-30-31(35(46)42(33(30)44)27-14-7-4-8-15-27)32(29)38(21-24-11-5-3-6-12-24,36(47)40-22-25-16-17-25)43(34(28)45)37(48)41-23-26-13-9-10-20-39-26/h3-15,20,25,30-32H,2,16-19,21-23H2,1H3,(H,40,47)(H,41,48)/t30-,31-,32+,38+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=CC=CC=C4)O2
InChI: InChI=1S/C17H17NO4/c1-2-21-16(20)13-12-8-9-17(22-12)10-18(15(19)14(13)17)11-6-4-3-5-7-11/h3-9,12-14H,2,10H2,1H3/t12-,13-,14+,17-/m1/s1
SMILES: C1[C@H]([C@@H](N(O1)CC2=CC=CC=C2)C3=CC=C(C=C3)Cl)C=O
InChI: InChI=1S/C17H16ClNO2/c18-16-8-6-14(7-9-16)17-15(11-20)12-21-19(17)10-13-4-2-1-3-5-13/h1-9,11,15,17H,10,12H2/t15-,17+/m1/s1
SMILES: CCCCC[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CCCC(=O)OCC)O)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C44H70O5Si2/c1-11-13-18-30-38-39(33-32-35(45)25-19-14-15-24-31-42(46)47-12-2)41(34-40(38)48-50(9,10)43(3,4)5)49-51(44(6,7)8,36-26-20-16-21-27-36)37-28-22-17-23-29-37/h14,16-17,19-23,26-29,32-33,35,38-41,45H,11-13,15,18,24-25,30-31,34H2,1-10H3/b19-14-,33-32+/t35-,38-,39+,40-,41+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]([C@H]2C[C@@H]([C@H](O2)C[C@@]1(C)O)[Se]C3=CC=CC=C3)O
InChI: InChI=1S/C19H26O5Se/c1-12(20)23-18-9-8-14(21)15-10-17(16(24-15)11-19(18,2)22)25-13-6-4-3-5-7-13/h3-7,14-18,21-22H,8-11H2,1-2H3/t14-,15+,16+,17-,18-,19+/m0/s1
SMILES: CC(=O)C1=NN(C=N1)[C@@H]2CO[C@@H]([C@H]([C@H]2OC)O)CO
InChI: InChI=1S/C11H17N3O5/c1-6(16)11-12-5-14(13-11)7-4-19-8(3-15)9(17)10(7)18-2/h5,7-10,15,17H,3-4H2,1-2H3/t7-,8-,9-,10+/m1/s1
SMILES: C1[C@H]([C@@H](C(=O)C=C1/C=C/C2=CC=CC=C2)N3C=C(N=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI: InChI=1S/C23H19N3O3/c27-21-14-18(12-11-17-7-3-1-4-8-17)13-20(19-9-5-2-6-10-19)23(21)25-15-22(24-16-25)26(28)29/h1-12,14-16,20,23H,13H2/b12-11+/t20-,23-/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)CCC6CCCC6
InChI: InChI=1S/C48H67N3O10/c1-3-27-59-48-43(51(23-28-58-29-26-54)44(55)22-19-34-13-7-8-14-34)32-41(50-57-2)39-30-36(17-9-11-24-52)38(18-10-12-25-53)45(46(39)48)40-31-37(20-21-42(40)61-48)60-47(56)49-33-35-15-5-4-6-16-35/h3-6,15-16,20-21,30-31,34,36,38,43,45-46,52-54H,1,7-14,17-19,22-29,32-33H2,2H3,(H,49,56)/t36-,38+,43-,45+,46+,48+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)CSC2=C(C=C(C=C2)C)C
InChI: InChI=1S/C18H27NOS/c1-12-8-9-17(14(3)10-12)21-11-18(20)19-16-7-5-6-13(2)15(16)4/h8-10,13,15-16H,5-7,11H2,1-4H3,(H,19,20)/t13-,15-,16-/m0/s1
SMILES: C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI: InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@]1(N(C(=O)O2)N(C3(C)C)C4=CC=CC=C4)C
InChI: InChI=1S/C17H22N2O2/c1-15(2)13-10-11-16(3)17(13,4)19(14(20)21-16)18(15)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,16+,17+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4
InChI: InChI=1S/C20H27NO5S/c22-20(13-18-11-15-4-5-17(18)10-15)26-14-16-2-1-3-19(12-16)27(23,24)21-6-8-25-9-7-21/h1-3,12,15,17-18H,4-11,13-14H2/t15-,17+,18+/m0/s1
SMILES: C[C@]12CC3=C(C=C1CC[C@]2(CCC4=CC(=CC(=C4)F)F)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C25H23F3N2O/c1-24-14-17-15-29-30(22-4-2-19(26)3-5-22)23(17)12-18(24)7-9-25(24,31)8-6-16-10-20(27)13-21(28)11-16/h2-5,10-13,15,31H,6-9,14H2,1H3/t24-,25-/m0/s1
SMILES: CN(C1=CC=CC=C1Cl)C(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3
InChI: InChI=1S/C16H16ClNO3/c1-18(11-5-3-2-4-10(11)17)15(19)13-8-6-9-12(7-8)21-16(20)14(9)13/h2-5,8-9,12-14H,6-7H2,1H3/t8-,9+,12-,13+,14-/m1/s1
SMILES: CC(C)C[C@@H]([C@@H]1[C@@H](C(=O)N1CC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI: InChI=1S/C27H36N2O4/c1-19(2)16-22(28-26(31)33-27(3,4)5)23-24(32-18-21-14-10-7-11-15-21)25(30)29(23)17-20-12-8-6-9-13-20/h6-15,19,22-24H,16-18H2,1-5H3,(H,28,31)/t22-,23+,24-/m0/s1
SMILES: CC1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C19H23N3OS2/c1-12-2-4-13(5-3-12)11-24-19-22-21-18(25-19)20-17(23)10-16-9-14-6-7-15(16)8-14/h2-5,14-16H,6-11H2,1H3,(H,20,21,23)/t14-,15+,16-/m0/s1
SMILES: CCOC(=O)P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI: InChI=1S/C12H18N3O9P/c1-2-22-12(19)25(20,21)23-5-6-8(16)9(17)10(24-6)15-4-3-7(13)14-11(15)18/h3-4,6,8-10,16-17H,2,5H2,1H3,(H,20,21)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
SMILES: C1C2=CC=CC=C2COP(=O)(O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3OP4(=O)OCC5=CC=CC=C5CO4)OP(=O)(OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)O)OP(=O)(OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C50H52O18P4/c51-45-46(52)48(66-70(54,59-31-39-21-9-3-10-22-39)60-32-40-23-11-4-12-24-40)50(68-72(56)63-35-43-27-15-16-28-44(43)36-64-72)49(67-71(55)61-33-41-25-13-14-26-42(41)34-62-71)47(45)65-69(53,57-29-37-17-5-1-6-18-37)58-30-38-19-7-2-8-20-38/h1-28,45-52H,29-36H2/t45-,46+,47-,48-,49+,50+/m0/s1
SMILES: CN(C)C1CCN(CC1)C(=O)CCCN2CC[C@H]([C@H](C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl
InChI: InChI=1S/C25H40ClN5O4/c1-29(2)17-7-12-31(13-8-17)24(32)6-5-10-30-11-9-21(23(16-30)35-4)28-25(33)18-14-19(26)20(27)15-22(18)34-3/h14-15,17,21,23H,5-13,16,27H2,1-4H3,(H,28,33)/t21-,23+/m1/s1
SMILES: CC[C@H]1[C@@H]2C[C@H]3[C@H]4C5(C[C@@H]([C@H]2[C@H]5OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)N3[C@@H]1O)C7=CC=CC=C7N4C
InChI: InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24-,26-,27+,28+,30?/m0/s1
SMILES: CCC[C@@]1([C@H](N(C1=O)[Si](C)(C)C(C)(C)C)C(=O)O)CC
InChI: InChI=1S/C15H29NO3Si/c1-8-10-15(9-2)11(12(17)18)16(13(15)19)20(6,7)14(3,4)5/h11H,8-10H2,1-7H3,(H,17,18)/t11-,15-/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[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
InChI: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/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=CC(=CC(=C5)OC)OC
InChI: InChI=1S/C27H30N6O6/c1-15(16-7-5-4-6-8-16)31-24-22-25(29-13-28-24)33(14-30-22)27-21(23(35)20(12-34)39-27)32-26(36)17-9-18(37-2)11-19(10-17)38-3/h4-11,13-15,20-21,23,27,34-35H,12H2,1-3H3,(H,32,36)(H,28,29,31)/t15-,20-,21-,23-,27-/m1/s1
SMILES: C1=CC(=C(C(=C1)Cl)[C@@H]2[C@@H](C(=N)SC(=C2C#N)N)C#N)Cl
InChI: InChI=1S/C13H8Cl2N4S/c14-8-2-1-3-9(15)11(8)10-6(4-16)12(18)20-13(19)7(10)5-17/h1-3,6,10,18H,19H2/t6-,10+/m0/s1
SMILES: CC(=O)N[C@H]1[C@@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@H]1OCC3=CC=C(C=C3)[N+](=O)[O-])O
InChI: InChI=1S/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14+,15+,16+,17-/m1/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCSC6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)C7CC7
InChI: InChI=1S/C45H60N2O8S/c1-3-24-53-45-40(47(2)44(50)31-18-19-31)30-38(46-55-41-17-9-12-25-52-41)36-28-32(13-7-10-22-48)35(16-8-11-23-49)42(43(36)45)37-29-33(20-21-39(37)54-45)51-26-27-56-34-14-5-4-6-15-34/h3-6,14-15,20-21,28-29,31-32,35,40-43,48-49H,1,7-13,16-19,22-27,30H2,2H3/t32-,35+,40-,41?,42+,43+,45+/m0/s1
SMILES: C1CN(CC[NH+]1CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C19H22ClN3O2/c20-14-4-3-5-15(12-14)22-10-8-21(9-11-22)13-23-18(24)16-6-1-2-7-17(16)19(23)25/h1-5,12,16-17H,6-11,13H2/p+1/t16-,17+
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI: InChI=1S/C23H32O6/c1-14(24)29-13-19(26)23(28)11-10-22(27)18-5-4-15-12-16(25)6-8-20(15,2)17(18)7-9-21(22,23)3/h12,17-18,27-28H,4-11,13H2,1-3H3/t17-,18+,20-,21-,22+,23-/m0/s1
SMILES: C1CN(C2=CC=CC=C21)C3=NC=NC4=C3N=CN4C5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C18H19N5O4/c24-7-12-14(25)15(26)18(27-12)23-9-21-13-16(19-8-20-17(13)23)22-6-5-10-3-1-2-4-11(10)22/h1-4,8-9,12,14-15,18,24-26H,5-7H2/t12-,14-,15-,18?/m1/s1
SMILES: C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC(=O)C=C2CC(=O)NC(CO)(CO)CO
InChI: InChI=1S/C21H27NO12/c23-6-14-17(29)18(30)19(31)20(34-14)32-11-1-2-12-10(4-16(28)33-13(12)5-11)3-15(27)22-21(7-24,8-25)9-26/h1-2,4-5,14,17-20,23-26,29-31H,3,6-9H2,(H,22,27)/t14-,17+,18+,19-,20-/m1/s1
SMILES: COC1=CC=C(C=C1)C[C@@H]([C@H]([C@H]2CC3(CC[C@@H]2OCC4=CC=CC=C4)OCCO3)OCC5=CC=CC=C5)NC(=O)C(C=C)OC
InChI: InChI=1S/C37H45NO7/c1-4-33(41-3)36(39)38-32(23-27-15-17-30(40-2)18-16-27)35(43-26-29-13-9-6-10-14-29)31-24-37(44-21-22-45-37)20-19-34(31)42-25-28-11-7-5-8-12-28/h4-18,31-35H,1,19-26H2,2-3H3,(H,38,39)/t31-,32-,33?,34-,35-/m0/s1
SMILES: COC1=CC=C(C=C1)CN2CCN(CC2)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H29N3O3/c1-27-17-8-6-16(7-9-17)14-22-10-12-23(13-11-22)15-24-20(25)18-4-2-3-5-19(18)21(24)26/h6-9,18-19H,2-5,10-15H2,1H3/t18-,19-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OCC2=NNC(=S)N2N)O)O)N
InChI: InChI=1S/C9H18N6O3S/c10-3-1-4(11)8(7(17)6(3)16)18-2-5-13-14-9(19)15(5)12/h3-4,6-8,16-17H,1-2,10-12H2,(H,14,19)/t3-,4+,6+,7-,8-/m1/s1
SMILES: CN1[C@@H]2[C@@H](COC3=C2C4=CC=CC=C4C=C3)[C@@H](O1)C(=O)OC
InChI: InChI=1S/C17H17NO4/c1-18-15-12(16(22-18)17(19)20-2)9-21-13-8-7-10-5-3-4-6-11(10)14(13)15/h3-8,12,15-16H,9H2,1-2H3/t12-,15-,16-/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
InChI: InChI=1S/C21H20ClNO3/c1-13-2-11-18-19(12-13)21(25)23(20(18)24)15-5-9-17(10-6-15)26-16-7-3-14(22)4-8-16/h3-10,13,18-19H,2,11-12H2,1H3/t13-,18+,19+/m0/s1
SMILES: C1=CC(=C(C=C1F)Cl)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COC(F)(F)F)O)O
InChI: InChI=1S/C17H14ClF4N5O4/c18-8-3-7(19)1-2-9(8)26-14-11-15(24-5-23-14)27(6-25-11)16-13(29)12(28)10(31-16)4-30-17(20,21)22/h1-3,5-6,10,12-13,16,28-29H,4H2,(H,23,24,26)/t10-,12-,13-,16-/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=CC(=O)[C@@]34C)O)C
InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10-11,15-18,23H,4-9H2,1-3H3/t15-,16+,17+,18-,20-,21-/m1/s1
SMILES: COC1=CC=CC(=C1)CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO)C(=O)CCC5CCCC5
InChI: InChI=1S/C32H40N2O6/c1-39-23-10-6-9-22(19-23)15-17-34(28(36)14-13-21-7-2-3-8-21)26-20-25(32(38)33-16-18-35)29-24-11-4-5-12-27(24)40-31(29)30(26)37/h4-6,9-12,19-21,26,29-31,35,37H,2-3,7-8,13-18H2,1H3,(H,33,38)/t26-,29+,30+,31+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C=C[C@@H]([C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H23NO4/c1-33-28(32)20-12-14-21(15-13-20)29-26(30)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(29)31)19-10-6-3-7-11-19/h2-17,22-25H,1H3/t22-,23-,24-,25-/m1/s1
SMILES: CC1=CC(=CC(=C1)NC2=N[C@H]3[C@H]([C@@H](C[C@@H]([C@H]3S2)C(=O)N4CCCCC4)O)O)C
InChI: InChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)22-21-23-17-18(26)16(25)11-15(19(17)28-21)20(27)24-6-4-3-5-7-24/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,23)/t15-,16+,17-,18-,19+/m0/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)OC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C50H55N5O13/c1-3-27-64-50-45(53(2)49(59)67-38-21-19-37(20-22-38)55(62)63)30-43(52-65-32-34-15-17-36(18-16-34)54(60)61)41-28-35(13-7-9-25-56)40(14-8-10-26-57)46(47(41)50)42-29-39(23-24-44(42)68-50)66-48(58)51-31-33-11-5-4-6-12-33/h3-6,11-12,15-24,28-29,35,40,45-47,56-57H,1,7-10,13-14,25-27,30-32H2,2H3,(H,51,58)/t35-,40+,45-,46+,47+,50+/m0/s1
SMILES: CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@@H](O3)C)C)C=CC(O2)(C)C
InChI: InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC(=O)OC)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C22H34O3/c1-21-10-8-16(23)12-14(21)4-6-17-18-7-5-15(13-20(24)25-3)22(18,2)11-9-19(17)21/h4,15-19,23H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-/m1/s1
SMILES: C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](C3(Br)Br)CC[C@@]2(C)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H34Br2O2Si/c1-11-14(23-24(6,7)17(2,3)4)10-13-15(11)16-12(19(16,20)21)8-9-18(13,5)22/h11-16,22H,8-10H2,1-7H3/t11-,12+,13-,14+,15+,16+,18-/m1/s1
SMILES: CCCCCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@H]5[C@@H]([C@H](O4)C(=O)NCC)OC(O5)(C)C
InChI: InChI=1S/C27H36N8O7S/c1-5-7-8-13-32-43(38,39)17-11-9-16(10-12-17)33-26(37)34-22-18-23(30-14-29-22)35(15-31-18)25-21-19(41-27(3,4)42-21)20(40-25)24(36)28-6-2/h9-12,14-15,19-21,25,32H,5-8,13H2,1-4H3,(H,28,36)(H2,29,30,33,34,37)/t19-,20+,21-,25-/m1/s1
SMILES: COC1=NC(=NC(=C1)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)OC
InChI: InChI=1S/C15H15N3O4/c1-21-10-6-9(16-15(17-10)22-2)18-13(19)11-7-3-4-8(5-7)12(11)14(18)20/h3-4,6-8,11-12H,5H2,1-2H3/t7-,8+,11-,12+
SMILES: C1=COC(=C1)C2=C3C(=NC(=N2)N)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C14H15N5O5/c15-14-17-8(6-2-1-3-23-6)9-12(18-14)19(5-16-9)13-11(22)10(21)7(4-20)24-13/h1-3,5,7,10-11,13,20-22H,4H2,(H2,15,17,18)/t7-,10-,11-,13-/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C
InChI: InChI=1S/C19H22N2O3/c1-11-7-6-10-16(12(11)2)20-17(22)13(3)21-18(23)14-8-4-5-9-15(14)19(21)24/h4-7,10,13-15H,8-9H2,1-3H3,(H,20,22)/t13-,14+,15+/m0/s1
SMILES: C1[C@H]([C@@H]([13C@H](N2N1C(=O)N(C2=O)C3=CC=CC=C3)CO)O)O
InChI: InChI=1S/C13H15N3O5/c17-7-9-11(19)10(18)6-14-12(20)15(13(21)16(9)14)8-4-2-1-3-5-8/h1-5,9-11,17-19H,6-7H2/t9-,10-,11-/m1/s1/i9+1
SMILES: C[C@H]1CCC[C@@]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)OC)/C)C
InChI: InChI=1S/C27H41NO7S/c1-15-9-8-10-27(6)21(35-27)12-19(16(2)11-18-14-36-25(28-18)33-7)34-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h11,14-15,17,19-21,23,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,19-,20-,21-,23-,27+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)C[NH+]3CCN(CC3)C(=O)C4=CC=CS4
InChI: InChI=1S/C19H26N4O3S/c1-14-5-2-3-7-19(14)17(25)23(18(26)20-19)13-21-8-10-22(11-9-21)16(24)15-6-4-12-27-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H,20,26)/p+1/t14-,19-/m1/s1
SMILES: CCN1[C@@H]2CN(C(=O)[C@@H]2[C@@H](C3=CC=CC=C31)C4=CC=C(C=C4)OC)CC5=C(C=C(C=C5)OC)OC
InChI: InChI=1S/C29H32N2O4/c1-5-31-24-9-7-6-8-23(24)27(19-10-13-21(33-2)14-11-19)28-25(31)18-30(29(28)32)17-20-12-15-22(34-3)16-26(20)35-4/h6-16,25,27-28H,5,17-18H2,1-4H3/t25-,27-,28+/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@H]3[C@@H]2CC(=O)O3)C(Br)Br)C
InChI: InChI=1S/C12H16Br2O2/c1-11(2)7-3-4-12(11,10(13)14)9-6(7)5-8(15)16-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7-,9-,12+/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)N2CCN(CC2)CC3=CC(=CC=C3)Cl)C(=O)O
InChI: InChI=1S/C19H25ClN2O3/c20-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)19(24)25/h3-5,12,16-17H,1-2,6-11,13H2,(H,24,25)/t16-,17+/m1/s1
SMILES: C[C@H]1CCCC(=C)C2C[C@H]([C@]3(C2C(=C(CC1)C[C@@H]3O)C)CO)OC(=O)C
InChI: InChI=1S/C22H34O4/c1-13-6-5-7-14(2)18-11-20(26-16(4)24)22(12-23)19(25)10-17(9-8-13)15(3)21(18)22/h13,18-21,23,25H,2,5-12H2,1,3-4H3/t13-,18?,19-,20+,21?,22-/m0/s1
SMILES: C1C[C@H](OC1)CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI: InChI=1S/C21H25NO5/c23-14-4-3-12-10-16-21(25)6-5-15(24)19-20(21,17(12)18(14)27-19)7-8-22(16)11-13-2-1-9-26-13/h3-4,13,16,19,23,25H,1-2,5-11H2/t13-,16+,19-,20-,21+/m0/s1
SMILES: C[C@]12CCC[C@@H]1[C@@H]3CC[C@]4(C[C@@H](CC[C@@]4([C@@H]3CC2)C)O)C
InChI: InChI=1S/C20H34O/c1-18-9-4-5-16(18)15-7-11-19(2)13-14(21)6-12-20(19,3)17(15)8-10-18/h14-17,21H,4-13H2,1-3H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]([C@H]([C@]23CCCC3=O)Br)C(C)C
InChI: InChI=1S/C19H26BrNO3S/c1-13(2)16-10-12-21(19(18(16)20)11-4-5-17(19)22)25(23,24)15-8-6-14(3)7-9-15/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t16-,18+,19+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H](C(C(=O)C(C[C@@]([C@@H]([C@H](C(=O)C(C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)/C(=C/S(=O)CCC4=CC=CC=C4)/CO2)C
InChI: InChI=1S/C41H63NO10S/c1-12-32-41(8)33(30(22-49-41)23-53(47)19-18-29-16-14-13-15-17-29)26(4)34(43)24(2)21-40(7,48-11)37(27(5)35(44)28(6)38(46)51-32)52-39-36(45)31(42(9)10)20-25(3)50-39/h13-17,23-28,31-33,36-37,39,45H,12,18-22H2,1-11H3/b30-23+/t24?,25-,26?,27+,28?,31+,32-,33-,36-,37-,39+,40-,41-,53?/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CN=CC=C5
InChI: InChI=1S/C23H19N3O3/c1-15-9-11-17(12-10-15)25-22(27)19-20(16-6-5-13-24-14-16)26(29-21(19)23(25)28)18-7-3-2-4-8-18/h2-14,19-21H,1H3/t19-,20+,21-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@H](C(=O)[C@H]3[C@@H]2[C@H]1CC[C@H]3O)C
InChI: InChI=1S/C14H22O2/c1-7-3-4-10-8(2)14(16)13-11(15)6-5-9(7)12(10)13/h7-13,15H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12-,13-/m1/s1
SMILES: C[C@H](C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC)C)COC6CCCCO6
InChI: InChI=1S/C33H54O3/c1-22(21-36-30-11-6-7-18-35-30)9-8-10-23(2)26-12-13-27-25-19-29(34-5)33-20-24(33)14-17-32(33,4)28(25)15-16-31(26,27)3/h8,10,22-30H,6-7,9,11-21H2,1-5H3/b10-8+/t22-,23-,24-,25+,26-,27+,28+,29-,30?,31-,32-,33+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C24H22N2O8/c1-14-12-26(24(31)25-20(14)28)21-18(27)19(34-23(30)16-10-6-3-7-11-16)17(33-21)13-32-22(29)15-8-4-2-5-9-15/h2-12,17-19,21,27H,13H2,1H3,(H,25,28,31)/t17-,18-,19-,21-/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)[C@@H]2[C@H](NC(=O)NC2=C)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C20H19N3O5/c1-11-17(19(24)22-13-4-6-14(26-2)7-5-13)18(23-20(25)21-11)12-3-8-15-16(9-12)28-10-27-15/h3-9,17-18H,1,10H2,2H3,(H,22,24)(H2,21,23,25)/t17-,18+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H18N2O2/c1-12-5-7-13(8-6-12)19-16-4-2-3-15(16)17-11-14(21(22)23)9-10-18(17)20-19/h2-3,5-11,15-16,19-20H,4H2,1H3/t15-,16+,19-/m0/s1
SMILES: CC(COC1=CC=CC=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H22ClN5O5/c1-10(8-29-11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(28)14(27)12(7-26)30-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,22,23,24)/t10?,12-,14-,15-,18-/m1/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=CC=C(C=C7)OCCO)C8=CC=C(C=C8)Cl)NC9=C(C=C(C=N9)C(F)(F)F)Cl)OC)OC
InChI: InChI=1S/C45H39Cl2F3N8O9/c1-54-34-21-36(66-3)35(65-2)20-32(34)52-31(40(54)61)13-14-55-42(63)56-15-12-28-33(58(56)43(55)64)19-29-39(60)57(53-38-30(47)18-25(22-51-38)45(48,49)50)41(62)44(29,24-6-8-26(46)9-7-24)37(28)23-4-10-27(11-5-23)67-17-16-59/h4-12,18,20-22,29,33,37,59H,13-17,19H2,1-3H3,(H,51,53)/t29-,33+,37-,44+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H]2[C@H]([C@@H](N1C)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C23H24N2O4/c1-4-29-23(28)20-18-17(19(24(20)3)15-8-6-5-7-9-15)21(26)25(22(18)27)16-12-10-14(2)11-13-16/h5-13,17-20H,4H2,1-3H3/t17-,18+,19+,20-/m1/s1
SMILES: C1CC[NH+](CC1)CCNC(=O)[C@H]2C[C@H]([C@@H]([C@H]3[C@@H]2SC(=N3)NC4=CC=CC=C4)O)O
InChI: InChI=1S/C21H30N4O3S/c26-16-13-15(20(28)22-9-12-25-10-5-2-6-11-25)19-17(18(16)27)24-21(29-19)23-14-7-3-1-4-8-14/h1,3-4,7-8,15-19,26-27H,2,5-6,9-13H2,(H,22,28)(H,23,24)/p+1/t15-,16+,17-,18-,19+/m0/s1