EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CC=C([C@H]([C@H]1CCCCF)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChI: InChI=1S/C24H47FO4Si2/c1-23(2,3)30(8,9)28-20-16-15-19(22(26)27-7)21(18(20)14-12-13-17-25)29-31(10,11)24(4,5)6/h15,18,20-21H,12-14,16-17H2,1-11H3/t18-,20+,21-/m0/s1
SMILES: CC[C@H]1CCC2=NN([C@@]([C@@H]2C1)(C(F)(F)F)O)C(=O)COC3=CC=CC=C3C
InChI: InChI=1S/C19H23F3N2O3/c1-3-13-8-9-15-14(10-13)18(26,19(20,21)22)24(23-15)17(25)11-27-16-7-5-4-6-12(16)2/h4-7,13-14,26H,3,8-11H2,1-2H3/t13-,14+,18+/m0/s1
SMILES: C[C@]12CCC[C@]([C@@H]1C=CC(=C)[C@@H]2CC(=O)OC)(C)C(=O)O
InChI: InChI=1S/C17H24O4/c1-11-6-7-13-16(2,12(11)10-14(18)21-4)8-5-9-17(13,3)15(19)20/h6-7,12-13H,1,5,8-10H2,2-4H3,(H,19,20)/t12-,13+,16+,17-/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)C1)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI: InChI=1S/C36H33N3O9S/c1-20(40)47-17-22-19-49(44,45)35-32(46-2)34(42)39(35)31(22)33(41)38-30(15-21-16-37-29-14-8-7-9-23(21)29)36(43)48-18-28-26-12-5-3-10-24(26)25-11-4-6-13-27(25)28/h3-14,16,28,30,32,35,37H,15,17-19H2,1-2H3,(H,38,41)/t30-,32-,35+/m0/s1
SMILES: CC1CC[C@@H]2[C@@]13C[C@H]([C@@H]2COC)C(=O)C(C3)(C)C
InChI: InChI=1S/C16H26O2/c1-10-5-6-13-12(8-18-4)11-7-16(10,13)9-15(2,3)14(11)17/h10-13H,5-9H2,1-4H3/t10?,11-,12+,13+,16-/m1/s1
SMILES: COC1=C(C=CC(=C1)C(=O)OC)OCC(=O)N2CCC[C@H]3[C@@H]2CCCC3
InChI: InChI=1S/C20H27NO5/c1-24-18-12-15(20(23)25-2)9-10-17(18)26-13-19(22)21-11-5-7-14-6-3-4-8-16(14)21/h9-10,12,14,16H,3-8,11,13H2,1-2H3/t14-,16-/m0/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)[C@@H](CC(=O)O)C3=CC=CO3
InChI: InChI=1S/C16H19NO5/c1-9-4-5-10-11(7-9)16(21)17(15(10)20)12(8-14(18)19)13-3-2-6-22-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,18,19)/t9-,10+,11+,12-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)CC(=O)OCC=C)[C@@H](C)C(=O)S[C@@H]2CC(=S)NC2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H38N2O5S2Si/c1-9-10-29-18(26)13-25-20(14(2)22(28)32-16-11-17(31)24-12-16)19(21(25)27)15(3)30-33(7,8)23(4,5)6/h9,14-16,19-20H,1,10-13H2,2-8H3,(H,24,31)/t14-,15-,16-,19-,20-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC3=CC(=O)OC4=C3C=CC(=C4)OC
InChI: InChI=1S/C21H22N2O6/c1-12-5-3-4-6-16(12)23-20(26)19(25)22(21(23)27)11-13-9-18(24)29-17-10-14(28-2)7-8-15(13)17/h7-10,12,16H,3-6,11H2,1-2H3/t12-,16-/m1/s1
SMILES: CCC1=C(SC(=C1C(=O)OCC)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])C
InChI: InChI=1S/C18H23NO5S/c1-4-11-10(3)25-16(14(11)18(23)24-5-2)19-15(20)12-8-6-7-9-13(12)17(21)22/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/p-1/t12-,13-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C(=C(NC1=O)SCC(=O)NC2=CC=CC=C2)C#N)C3=CC=CC=C3F
InChI: InChI=1S/C23H20FN3O4S/c1-2-31-23(30)20-19(15-10-6-7-11-17(15)24)16(12-25)22(27-21(20)29)32-13-18(28)26-14-8-4-3-5-9-14/h3-11,19-20H,2,13H2,1H3,(H,26,28)(H,27,29)/t19-,20+/m1/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@H](C4=CC(=O)CC[C@]34O)O
InChI: InChI=1S/C21H28O4/c1-3-19-8-6-16-14(15(19)7-9-20(19,24)4-2)12-18(23)17-11-13(22)5-10-21(16,17)25/h2,11,14-16,18,23-25H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES: CC(C)(C)OC(=O)N([C@H]1C[C@H]([C@H]([C@H]1O)O)N2C=NC3=C2N=CN=C3Cl)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H34ClN5O5Si/c1-20(2,3)31-19(30)27(32-33(7,8)21(4,5)6)13-9-12(15(28)16(13)29)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,28-29H,9H2,1-8H3/t12-,13+,15-,16+/m1/s1
SMILES: C[C@@]1(CC[C@H]2C(=C1)[C@H](C[C@@H]3[C@@]2(C(=O)CCC3(C)C)C)O)C=C
InChI: InChI=1S/C20H30O2/c1-6-19(4)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15-,16-,19-,20+/m0/s1
SMILES: C[C@]12[C@@H](C[C@H]3[C@H](O1)C[C@@H]([C@H](O3)CO)O)O[C@@H](C[C@@H]2OCC4=CC=CC=C4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C
InChI: InChI=1S/C37H48O7Si/c1-36(2,3)45(28-16-10-6-11-17-28,29-18-12-7-13-19-29)41-25-27-20-34(40-24-26-14-8-5-9-15-26)37(4)35(42-27)22-31-32(44-37)21-30(39)33(23-38)43-31/h5-19,27,30-35,38-39H,20-25H2,1-4H3/t27-,30-,31-,32+,33+,34-,35+,37-/m0/s1
SMILES: CC1=CC(=O)[C@@H]2CC=C([C@@H]([C@@]2(C1=O)C)C3=C(C=C(C=C3OC)OC)O)C=C
InChI: InChI=1S/C22H24O5/c1-6-13-7-8-15-16(23)9-12(2)21(25)22(15,3)20(13)19-17(24)10-14(26-4)11-18(19)27-5/h6-7,9-11,15,20,24H,1,8H2,2-5H3/t15-,20+,22+/m0/s1
SMILES: C1C[NH+]2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)CSC4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI: InChI=1S/C24H27N5OS/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h1-10,14,18,21,23H,11-13,15-17H2,(H,25,30)/p+1/t18-,21-,23+/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)CCCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C4=CC=CC=C4
InChI: InChI=1S/C30H35NO4Si/c1-23-28(24-15-8-5-9-16-24)35-29(33)31(23)27(32)21-14-22-34-36(30(2,3)4,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-20,23,28H,14,21-22H2,1-4H3/t23-,28-/m0/s1
SMILES: CC(=O)CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C12H16N2O6/c1-6(16)2-7-4-14(12(19)13-11(7)18)10-3-8(17)9(5-15)20-10/h4,8-10,15,17H,2-3,5H2,1H3,(H,13,18,19)/t8-,9+,10+/m0/s1
SMILES: C1CN=NC1C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C31H28N4O4S/c36-25(18-20-10-4-1-5-11-20)33-26-29(37)35-27(23(19-40-30(26)35)24-16-17-32-34-24)31(38)39-28(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,24,26,28,30H,16-19H2,(H,33,36)/t24?,26-,30-/m1/s1
SMILES: C1[C@H]2[C@](CC(=O)O2)(C=CC13O[C@@H]([C@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C22H20O5/c23-18-14-21(24)11-12-22(13-17(21)25-18)26-19(15-7-3-1-4-8-15)20(27-22)16-9-5-2-6-10-16/h1-12,17,19-20,24H,13-14H2/t17-,19+,20+,21+/m0/s1
SMILES: CCC(=O)O[C@]1(C[C@@H]([NH+](C[C@@H]1C)C)C)C2=CC=CC(=C2)C
InChI: InChI=1S/C18H27NO2/c1-6-17(20)21-18(16-9-7-8-13(2)10-16)11-15(4)19(5)12-14(18)3/h7-10,14-15H,6,11-12H2,1-5H3/p+1/t14-,15-,18-/m0/s1
SMILES: CC1=C(C=CC(=C1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)C#N
InChI: InChI=1S/C21H21NO7/c1-11-8-14(28-21-20(27)19(26)18(25)16(10-23)29-21)6-7-15(11)17(24)13-4-2-12(9-22)3-5-13/h2-8,16,18-21,23,25-27H,10H2,1H3/t16-,18-,19+,20+,21+/m1/s1
SMILES: C1[C@@H]2C[C@H]([C@@H]1C=C2)C(=O)OCC(=O)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C17H16F2O4/c18-17(19)23-13-5-3-11(4-6-13)15(20)9-22-16(21)14-8-10-1-2-12(14)7-10/h1-6,10,12,14,17H,7-9H2/t10-,12-,14-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=CC7=CC=CC=C76)C(=O)OCCCCCCCCCCCC)OCC=C
InChI: InChI=1S/C71H101N3O9/c1-4-7-9-11-13-15-17-19-21-30-45-72-69(77)82-59-43-44-65-63(51-59)67-61(42-29-32-47-76)57(38-28-31-46-75)50-62-64(73-81-54-55-35-24-23-25-36-55)52-66(71(83-65,68(62)67)80-48-6-3)74(53-58-40-34-39-56-37-26-27-41-60(56)58)70(78)79-49-33-22-20-18-16-14-12-10-8-5-2/h6,23-27,34-37,39-41,43-44,50-51,57,61,66-68,75-76H,3-5,7-22,28-33,38,42,45-49,52-54H2,1-2H3,(H,72,77)/t57-,61+,66-,67+,68+,71+/m0/s1
SMILES: CC1=CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=C(C=C3)C#N)Cl
InChI: InChI=1S/C16H13ClN2O2/c1-9-2-5-12-13(6-9)16(21)19(15(12)20)11-4-3-10(8-18)14(17)7-11/h2-4,7,12-13H,5-6H2,1H3/t12-,13-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)CCC(=O)O)Cl
InChI: InChI=1S/C26H26Cl2N2O9/c1-29-23(36)25(27)10-14-12(4-5-13-18(14)22(35)30(21(13)34)7-6-17(31)32)19(26(25,28)24(29)37)11-8-15(38-2)20(33)16(9-11)39-3/h4,8-9,13-14,18-19,33H,5-7,10H2,1-3H3,(H,31,32)/t13-,14+,18-,19-,25+,26-/m0/s1
SMILES: C1[C@H]2[C@@H](C3=CC=CC=C31)C4=C(C=CC(=C4)[N+](=O)[O-])N[C@@H]2C5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C23H18N2O4/c26-23(27)14-7-5-13(6-8-14)22-19-11-15-3-1-2-4-17(15)21(19)18-12-16(25(28)29)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2,(H,26,27)/t19-,21-,22+/m0/s1
SMILES: CC(=O)O[C@@H](CC[C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)OC(C)(C)C)C4=CC=C(C=C4)F
InChI: InChI=1S/C30H31F2NO4/c1-19(34)36-27(20-5-9-22(31)10-6-20)18-17-26-28(21-7-15-25(16-8-21)37-30(2,3)4)33(29(26)35)24-13-11-23(32)12-14-24/h5-16,26-28H,17-18H2,1-4H3/t26-,27+,28-/m1/s1
SMILES: COCCOC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)O
InChI: InChI=1S/C39H36N2O10/c1-48-21-22-50-38(47)40-29-18-9-8-17-28(29)39(37(40)46)30(35(43)44)32-36(45)51-33(25-13-6-3-7-14-25)31(24-11-4-2-5-12-24)41(32)34(39)26-15-10-16-27(23-26)49-20-19-42/h2-18,23,30-34,42H,19-22H2,1H3,(H,43,44)/t30-,31-,32-,33+,34+,39-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=C(C(=CC=C4)Cl)C)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C28H20ClNO5/c1-14-10-12-16(13-11-14)23-21-22(27(34)30(26(21)33)20-9-5-8-19(29)15(20)2)28(35-23)24(31)17-6-3-4-7-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OCC3=CC=CC=C3)C=O)C
InChI: InChI=1S/C15H18O5/c1-15(2)19-12-11(8-16)18-14(13(12)20-15)17-9-10-6-4-3-5-7-10/h3-8,11-14H,9H2,1-2H3/t11-,12-,13-,14-/m1/s1
SMILES: CC[C@@H]1C=CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]([C@@H](C)C/C=C/C)OC)OC(=O)CCC2CCCC2
InChI: InChI=1S/C27H44O5/c1-6-8-11-19(3)27(30-5)20(4)23(18-24-22(7-2)15-17-26(29)32-24)31-25(28)16-14-21-12-9-10-13-21/h6,8,15,17,19-24,27H,7,9-14,16,18H2,1-5H3/b8-6+/t19-,20-,22+,23+,24+,27+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5)O)Cl)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-])Cl
InChI: InChI=1S/C27H20Cl3N3O7/c1-31-24(37)26(29)11-18-15(21(27(26,30)25(31)38)16-6-5-14(34)10-19(16)28)7-8-17-20(18)23(36)32(22(17)35)12-3-2-4-13(9-12)33(39)40/h2-7,9-10,17-18,20-21,34H,8,11H2,1H3/t17-,18+,20-,21+,26+,27-/m0/s1
SMILES: CC(=C(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3[C@@H]4[C@H](C3=O)N=C(O4)C5=CC=CC=C5)C
InChI: InChI=1S/C28H24N2O4/c1-18(2)23(30-26(31)22-27(30)34-25(29-22)21-16-10-5-11-17-21)28(32)33-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,22,24,27H,1-2H3/t22-,27-/m0/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)NC(=O)[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C22H28F3NO7/c23-22(24,25)13-6-5-7-14(10-13)33-12-18(29)21(32)26-20-15(16(27)11-17(20)28)8-3-1-2-4-9-19(30)31/h1,3,5-7,10,15-18,20,27-29H,2,4,8-9,11-12H2,(H,26,32)(H,30,31)/b3-1-/t15-,16-,17+,18-,20+/m0/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)NC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H14Cl2N2O3/c1-8-3-2-4-11-13(8)16(23)20(15(11)22)19-14(21)10-6-5-9(17)7-12(10)18/h2-3,5-8,11,13H,4H2,1H3,(H,19,21)/t8-,11+,13-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)O)OC(=O)C(Cl)Cl)C[C@H](C4=CC(=O)C=C[C@]34C)O)O
InChI: InChI=1S/C22H26Cl2O7/c1-20-5-3-10(25)7-13(20)14(26)8-11-12-4-6-22(19(29)30,31-18(28)17(23)24)21(12,2)9-15(27)16(11)20/h3,5,7,11-12,14-17,26-27H,4,6,8-9H2,1-2H3,(H,29,30)/t11-,12-,14+,15-,16+,20-,21-,22-/m0/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=CC=C(C=C8)N9CCOCC9)CC1=CC=CC=C1
InChI: InChI=1S/C54H49N5O6/c1-57(35-37-12-5-2-6-13-37)29-11-14-36-19-28-45-44(34-36)54(53(63)56-45)46(51(61)55-41-22-24-42(25-23-41)58-30-32-64-33-31-58)48-52(62)65-49(39-17-9-4-10-18-39)47(38-15-7-3-8-16-38)59(48)50(54)40-20-26-43(60)27-21-40/h2-10,12-13,15-28,34,46-50,60H,29-33,35H2,1H3,(H,55,61)(H,56,63)/t46-,47-,48-,49+,50+,54-/m0/s1
SMILES: COC1=C(C=C2C(=C1)C3=C4C(=C5C6=C(C=CC(=C6)O)N(C5=C3N2)C7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O)OC
InChI: InChI=1S/C28H25N3O10/c1-39-14-6-10-12(7-15(14)40-2)29-21-17(10)19-20(27(38)30-26(19)37)18-11-5-9(33)3-4-13(11)31(22(18)21)28-25(36)24(35)23(34)16(8-32)41-28/h3-7,16,23-25,28-29,32-36H,8H2,1-2H3,(H,30,37,38)/t16-,23+,24-,25-,28?/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC)COCC7=CC=CC=C7)OC(O3)(C)C)C
InChI: InChI=1S/C40H50O11/c1-39(2)45-25-30-32(49-39)34-36(51-40(3,4)50-34)38(47-30)48-31-29(24-42-21-26-15-9-6-10-16-26)46-37(41-5)35(44-23-28-19-13-8-14-20-28)33(31)43-22-27-17-11-7-12-18-27/h6-20,29-38H,21-25H2,1-5H3/t29-,30-,31-,32-,33+,34+,35-,36+,37+,38-/m1/s1
SMILES: C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C(CC(C)C)CC(=O)NO
InChI: InChI=1S/C36H62N10O10S/c1-19(2)14-22(15-27(48)46-56)34(53)44-30(20(3)4)35(54)41-21(5)33(52)40-16-28(49)39-17-29(50)42-23(32(37)51)10-8-9-13-38-26(47)12-7-6-11-25-31-24(18-57-25)43-36(55)45-31/h19-25,30-31,56H,6-18H2,1-5H3,(H2,37,51)(H,38,47)(H,39,49)(H,40,52)(H,41,54)(H,42,50)(H,44,53)(H,46,48)(H2,43,45,55)/t21-,22?,23-,24-,25-,30-,31-/m0/s1
SMILES: COC1=CC(=O)C[C@H]([C@@]12OC3=CC(=C(C=C3S2(=O)=O)OC)F)C(F)(F)F
InChI: InChI=1S/C15H12F4O6S/c1-23-9-6-11-10(5-8(9)16)25-14(26(11,21)22)12(15(17,18)19)3-7(20)4-13(14)24-2/h4-6,12H,3H2,1-2H3/t12-,14+/m1/s1
SMILES: C[C@H](CCCC(C)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@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C)C
InChI: InChI=1S/C47H75N3O6/c1-30(2)12-11-13-31(3)37-21-22-38-36-20-17-33-29-35(23-25-46(33,7)39(36)24-26-47(37,38)8)55-43(53)41(14-9-10-27-49-44(54)56-45(4,5)6)50-42(52)40(48)28-32-15-18-34(51)19-16-32/h15-19,30-31,35-41,51H,9-14,20-29,48H2,1-8H3,(H,49,54)(H,50,52)/t31-,35+,36+,37-,38+,39+,40+,41+,46+,47-/m1/s1
SMILES: CCP(=O)(CCCCCC[C@H]1[C@H](C[C@@H]([C@@H]1CCC(C2CC3=CC=CC=C3C2)O)F)O)O
InChI: InChI=1S/C25H40FO4P/c1-2-31(29,30)14-8-4-3-5-11-22-21(23(26)17-25(22)28)12-13-24(27)20-15-18-9-6-7-10-19(18)16-20/h6-7,9-10,20-25,27-28H,2-5,8,11-17H2,1H3,(H,29,30)/t21-,22-,23+,24?,25+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2Cl)F)F
InChI: InChI=1S/C18H22ClF2NO3/c1-9-5-4-6-16(10(9)2)22-17(23)11(3)25-18(24)12-7-14(20)15(21)8-13(12)19/h7-11,16H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11-,16+/m1/s1
SMILES: COCCCN1C(=O)[C@@H]2[C@@H](N[C@@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CCSC
InChI: InChI=1S/C20H25N3O4S/c1-27-10-5-9-23-17(24)15-14(8-11-28-2)22-20(16(15)18(23)25)12-6-3-4-7-13(12)21-19(20)26/h3-4,6-7,14-16,22H,5,8-11H2,1-2H3,(H,21,26)/t14-,15+,16-,20+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCCC3=NC(=NO3)C4=CC=NC=C4
InChI: InChI=1S/C18H18N4O3/c23-17-13-4-1-2-5-14(13)18(24)22(17)11-3-6-15-20-16(21-25-15)12-7-9-19-10-8-12/h1-2,7-10,13-14H,3-6,11H2/t13-,14-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)NC3=CC(=C(C=C3)F)[N+](=O)[O-]
InChI: InChI=1S/C15H17FN2O3/c16-13-4-3-12(8-14(13)18(20)21)17-15(19)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,17,19)/t9-,10+,11-/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)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSCCO
InChI: InChI=1S/C35H38N2O6S/c1-24-32(23-44-20-19-38)42-34(43-33(24)27-11-9-26(22-39)10-12-27)28-13-7-25(8-14-28)21-36-35(40)37-29-15-17-31(18-16-29)41-30-5-3-2-4-6-30/h2-18,24,32-34,38-39H,19-23H2,1H3,(H2,36,37,40)/t24-,32+,33+,34+/m1/s1
SMILES: CC1=CN=C(C=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@H]4[C@H]([C@H](N(C3=O)CC5=CC(=CC=C5)OC)CC6=CC=CC=C6)OC(O4)(C)C)CC7=CC=CC=C7
InChI: InChI=1S/C44H46N4O5/c1-30-21-22-39(45-27-30)46-42(49)35-19-11-17-33(23-35)28-47-37(25-31-13-7-5-8-14-31)40-41(53-44(2,3)52-40)38(26-32-15-9-6-10-16-32)48(43(47)50)29-34-18-12-20-36(24-34)51-4/h5-24,27,37-38,40-41H,25-26,28-29H2,1-4H3,(H,45,46,49)/t37-,38-,40+,41+/m1/s1
SMILES: C1CC[C@H]2[C@H](CC1)OC3(O2)C4=CC=CC=C4N(C3=O)C[NH+]5CCOCC5
InChI: InChI=1S/C20H26N2O4/c23-19-20(25-17-8-2-1-3-9-18(17)26-20)15-6-4-5-7-16(15)22(19)14-21-10-12-24-13-11-21/h4-7,17-18H,1-3,8-14H2/p+1/t17-,18-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C(C)(CO)CO)C)C
InChI: InChI=1S/C32H54O4/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-18-24(36-29(35)30(4,19-33)20-34)14-16-31(23,5)28(25)15-17-32(26,27)6/h10,21-22,24-28,33-34H,7-9,11-20H2,1-6H3/t22-,24-,25?,26-,27?,28?,31+,32-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)N(C)CC#C)N=C(S3)NC(=O)C4=C(C=CC=C4F)F)(C)CO)O
InChI: InChI=1S/C27H31F2N3O4S/c1-5-11-32(4)21(35)12-15-23-18(13-19-26(15,2)10-9-20(34)27(19,3)14-33)37-25(30-23)31-24(36)22-16(28)7-6-8-17(22)29/h1,6-8,15,19-20,33-34H,9-14H2,2-4H3,(H,30,31,36)/t15-,19+,20-,26+,27+/m1/s1
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C
InChI: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(O5)CO)C(=O)N(C4=O)CCCC(=O)O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C30H28ClFN2O8/c1-30-19(27(39)34(29(30)41)14-4-8-21(32)20(31)11-14)12-18-16(25(30)22-9-5-15(13-35)42-22)6-7-17-24(18)28(40)33(26(17)38)10-2-3-23(36)37/h4-6,8-9,11,17-19,24-25,35H,2-3,7,10,12-13H2,1H3,(H,36,37)/t17-,18+,19-,24-,25+,30+/m0/s1
SMILES: CC(C)(C)OC(=O)N(C=O)[C@H]1[C@H]([C@@H]1C(=O)OC)C=O
InChI: InChI=1S/C12H17NO6/c1-12(2,3)19-11(17)13(6-15)9-7(5-14)8(9)10(16)18-4/h5-9H,1-4H3/t7-,8-,9-/m0/s1
SMILES: CCCCO[C@@H]1C=C2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4([C@@]1(C[C@H](CC4)O)O)C)C)[C@H](C)/C=C/[C@H](C)C(C)C
InChI: InChI=1S/C32H54O3/c1-8-9-18-35-29-19-25-27-13-12-26(23(5)11-10-22(4)21(2)3)30(27,6)16-15-28(25)31(7)17-14-24(33)20-32(29,31)34/h10-11,19,21-24,26-29,33-34H,8-9,12-18,20H2,1-7H3/b11-10+/t22-,23+,24-,26+,27-,28-,29+,30+,31+,32-/m0/s1
SMILES: C[C@@H]1C[C@H](OC2(O1)C[C@H]3[C@H](C3(C)C)C=C(C2)C)C
InChI: InChI=1S/C16H26O2/c1-10-6-13-14(15(13,4)5)9-16(8-10)17-11(2)7-12(3)18-16/h6,11-14H,7-9H2,1-5H3/t11-,12-,13-,14+/m1/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)C1=NC=CC=N1)O
InChI: InChI=1S/C52H52N6O7/c59-31-32-64-39-18-11-17-38(34-39)46-52(40-33-35(19-20-41(40)55-49(52)62)21-24-51(63)22-9-1-2-10-23-51)42(47(60)56-27-29-57(30-28-56)50-53-25-12-26-54-50)44-48(61)65-45(37-15-7-4-8-16-37)43(58(44)46)36-13-5-3-6-14-36/h3-8,11-20,25-26,33-34,42-46,59,63H,1-2,9-10,22-23,27-32H2,(H,55,62)/t42-,43-,44-,45+,46+,52-/m1/s1
SMILES: CC(C)(C)CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C18H22N2O5S2/c1-18(2,3)7-16(21)19-17-20(12-8-27(22,23)9-15(12)26-17)11-4-5-13-14(6-11)25-10-24-13/h4-6,12,15H,7-10H2,1-3H3/t12-,15+/m1/s1
SMILES: CC(=O)N1N=C2CCCC[C@]23P1C(=C(C(C)(C)C)O[Si](C)(C)C(C)(C)C)P4[C@]35CCCCC5=NN4C(=O)C
InChI: InChI=1S/C28H46N4O3P2Si/c1-19(33)31-29-21-15-11-13-17-27(21)28-18-14-12-16-22(28)30-32(20(2)34)37(28)24(36(27)31)23(25(3,4)5)35-38(9,10)26(6,7)8/h11-18H2,1-10H3/t27-,28-,36?,37?/m0/s1
SMILES: [2H][C@]1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)([2H])[2H])C)O
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1/i9D2,15D
SMILES: CCN1C(=O)[C@@H]2[C@@H](NN([C@@H]2C1=O)CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H21N3O2/c1-2-22-19(24)16-17(15-11-7-4-8-12-15)21-23(18(16)20(22)25)13-14-9-5-3-6-10-14/h3-12,16-18,21H,2,13H2,1H3/t16-,17+,18+/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=CC(=O)NC2=O)CO
InChI: InChI=1S/C13H16N2O8/c1-6(17)21-10-8(5-16)23-12(11(10)22-7(2)18)15-4-3-9(19)14-13(15)20/h3-4,8,10-12,16H,5H2,1-2H3,(H,14,19,20)/t8-,10+,11-,12-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](CCC(=O)N2)[N+](=O)[O-]
InChI: InChI=1S/C12H14N2O4/c1-18-9-4-2-8(3-5-9)12-10(14(16)17)6-7-11(15)13-12/h2-5,10,12H,6-7H2,1H3,(H,13,15)/t10-,12+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3CCCC[C@]3(CC[NH+]2CC(=O)NC4=CC=C(C=C4)Cl)O
InChI: InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30)/p+1/t20-,24+,26+/m0/s1
SMILES: C1C[C@@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CCC(=O)O
InChI: InChI=1S/C12H15NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15)/t6-,7-,9-,10+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2C3CC4CC(C3)CC2C4)C(=O)O
InChI: InChI=1S/C18H27NO3/c20-17(14-3-1-2-4-15(14)18(21)22)19-16-12-6-10-5-11(8-12)9-13(16)7-10/h10-16H,1-9H2,(H,19,20)(H,21,22)/t10?,11?,12?,13?,14-,15-,16?/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)O)C)OC(=O)C
InChI: InChI=1S/C51H63NO13Si/c1-9-66(10-2,11-3)65-36-27-37-50(29-61-37,64-31(5)53)42-44(63-46(58)34-25-19-14-20-26-34)51(60)28-35(30(4)38(48(51,6)7)40(54)43(56)49(36,42)8)62-47(59)41(55)39(32-21-15-12-16-22-32)52-45(57)33-23-17-13-18-24-33/h12-26,35-37,39-42,44,54-55,60H,9-11,27-29H2,1-8H3,(H,52,57)/t35-,36-,37+,39-,40+,41-,42?,44-,49+,50-,51+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC=C3N)CO)C
InChI: InChI=1S/C11H17N3O4/c1-11(2)17-8-6(4-15)16-10(9(8)18-11)14-5-13-3-7(14)12/h3,5-6,8-10,15H,4,12H2,1-2H3/t6-,8-,9-,10-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)COC2=CC=CC=C2C#N)C(C)C
InChI: InChI=1S/C21H27NO5/c1-14(2)17-9-8-15(3)10-19(17)27-21(24)13-26-20(23)12-25-18-7-5-4-6-16(18)11-22/h4-7,14-15,17,19H,8-10,12-13H2,1-3H3/t15-,17-,19-/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=C(C=CC(=C1)F)F)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C19H18F2N2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-8-11(20)6-7-14(15)21/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,24)/t10-,12-,13-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](CCCC(C)C)[C@H]2CC[C@@H]([C@]2(C)CC=C)O
InChI: InChI=1S/C24H38O4S/c1-6-16-24(5)22(14-15-23(24)25)20(9-7-8-18(2)3)17-28-29(26,27)21-12-10-19(4)11-13-21/h6,10-13,18,20,22-23,25H,1,7-9,14-17H2,2-5H3/t20-,22+,23-,24+/m0/s1
SMILES: C[C@@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#CC5=CC=CC=C5)O)C)OC=O
InChI: InChI=1S/C28H36O3/c1-26-14-11-22(31-19-29)18-21(26)8-9-23-24(26)12-15-27(2)25(23)13-17-28(27,30)16-10-20-6-4-3-5-7-20/h3-7,19,21-25,30H,8-9,11-15,17-18H2,1-2H3/t21-,22-,23+,24-,25+,26+,27+,28-/m0/s1
SMILES: C1C[C@H]2[C@H]3[C@H]([C@@H]1O2)C(=O)N(C3=O)CC4=CC=NC=C4
InChI: InChI=1S/C14H14N2O3/c17-13-11-9-1-2-10(19-9)12(11)14(18)16(13)7-8-3-5-15-6-4-8/h3-6,9-12H,1-2,7H2/t9-,10+,11-,12-/m0/s1
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3C[NH2+][C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C20H16N4O5/c1-10-6-7-11(24(28)29)8-15(10)23-17(25)12-9-21-20(16(12)18(23)26)13-4-2-3-5-14(13)22-19(20)27/h2-8,12,16,21H,9H2,1H3,(H,22,27)/p+1/t12-,16-,20+/m0/s1
SMILES: C[C@@H]1[C@H](CC[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O[C@@H]6C=CC(=O)[C@@H](O6)C)O)O)O)O[C@H]7C=CC(=O)[C@@H](O7)C
InChI: InChI=1S/C37H38O13/c1-17-23(38)7-11-28(47-17)49-25-9-10-26(46-19(25)3)20-5-6-21-30(32(20)41)33(42)22-13-14-36(44)16-35(4,50-29-12-8-24(39)18(2)48-29)15-27(40)37(36,45)31(22)34(21)43/h5-8,11-14,17-19,25-26,28-29,41,44-45H,9-10,15-16H2,1-4H3/t17-,18-,19+,25-,26+,28-,29+,35-,36-,37-/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2NC(=N5)N(C)C6=CC=CC=C6)O)/C
InChI: InChI=1S/C45H54N4O11/c1-21-15-14-16-22(2)43(56)46-35-34-33(47-44(48-34)49(9)28-17-12-11-13-18-28)30-31(39(35)54)38(53)26(6)41-32(30)42(55)45(8,60-41)58-20-19-29(57-10)23(3)40(59-27(7)50)25(5)37(52)24(4)36(21)51/h11-21,23-25,29,36-37,40,51-54H,1-10H3,(H,46,56)(H,47,48)/b15-14+,20-19+,22-16-/t21-,23+,24+,25+,29-,36-,37+,40+,45-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCCC(=O)O/N=C(/C3=CC=CC=C3)\N
InChI: InChI=1S/C19H21N3O4/c20-17(13-7-2-1-3-8-13)21-26-16(23)11-6-12-22-18(24)14-9-4-5-10-15(14)19(22)25/h1-5,7-8,14-15H,6,9-12H2,(H2,20,21)/t14-,15+
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4=CC(=O)CC[C@]34C)O)C
InChI: InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19?,20+,21+/m0/s1
SMILES: C[C@@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC)SC(=O)C
InChI: InChI=1S/C12H20O5S/c1-6(18-7(2)13)8-9(14-5)10-11(15-8)17-12(3,4)16-10/h6,8-11H,1-5H3/t6-,8+,9-,10+,11+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NCC1=CC=C(C=C1)C2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CCN(CC4)C5=NC=CC=N5
InChI: InChI=1S/C44H65N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-41(51)47-32-36-18-24-39(25-19-36)43-52-40(35(2)42(53-43)38-22-20-37(34-50)21-23-38)33-48-28-30-49(31-29-48)44-45-26-16-27-46-44/h16,18-27,35,40,42-43,50H,3-15,17,28-34H2,1-2H3,(H,47,51)/t35-,40+,42+,43?/m0/s1
SMILES: C[C@H]1CC[C@]2(C[C@H](C[C@H](O2)C/C=C(\C)/CI)O[Si](C)(C)C(C)(C)C)O[C@@H]1C(C)C
InChI: InChI=1S/C24H45IO3Si/c1-17(2)22-19(4)12-13-24(27-22)15-21(28-29(8,9)23(5,6)7)14-20(26-24)11-10-18(3)16-25/h10,17,19-22H,11-16H2,1-9H3/b18-10+/t19-,20+,21-,22+,24+/m0/s1
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2/C(=N\NC(=O)N)/C[C@H]4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C26H43N3O3/c1-16(8-11-22(30)32-4)18-9-10-19-23-20(12-14-26(18,19)3)25(2)13-6-5-7-17(25)15-21(23)28-29-24(27)31/h16-20,23H,5-15H2,1-4H3,(H3,27,29,31)/b28-21-/t16-,17-,18+,19-,20-,23-,25-,26+/m0/s1