EdisonScientific/glyph-datasets huggingface dataset:
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: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C35H29Cl2FN2O6/c1-3-46-27-6-4-5-22(30(27)41)29-20-12-13-21-28(33(44)39(31(21)42)18-9-7-17(36)8-10-18)23(20)16-24-32(43)40(34(45)35(24,29)2)19-11-14-26(38)25(37)15-19/h4-12,14-15,21,23-24,28-29,41H,3,13,16H2,1-2H3/t21-,23+,24-,28-,29+,35+/m0/s1
SMILES: C1C=CC[C@@H]([C@H]1C(=O)NC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)F)C(=O)[O-]
InChI: InChI=1S/C21H19FN2O4/c22-13-9-11-14(12-10-13)23-20(26)17-7-3-4-8-18(17)24-19(25)15-5-1-2-6-16(15)21(27)28/h1-4,7-12,15-16H,5-6H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1
SMILES: CCCCCCCCO[C@H]1CC2=C(SC(=C2C[C@@H]1OCCCCCCCC)[Si](C)(C)C)[Si](C)(C)C
InChI: InChI=1S/C30H58O2SSi2/c1-9-11-13-15-17-19-21-31-27-23-25-26(24-28(27)32-22-20-18-16-14-12-10-2)30(35(6,7)8)33-29(25)34(3,4)5/h27-28H,9-24H2,1-8H3/t27-,28-/m0/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=NC=CC3=O)O)C
InChI: InChI=1S/C16H15N3O3/c1-16(2)15(21)14(19-9-18-6-5-13(19)20)11-7-10(8-17)3-4-12(11)22-16/h3-7,9,14-15,21H,1-2H3/t14-,15+/m1/s1
SMILES: C[C@H]1[C@@H]2C[C@@H]([C@H]([C@H]1C(=O)O2)NC(=O)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H23NO4/c1-14-18-12-17(16-10-6-3-7-11-16)20(19(14)21(24)27-18)23-22(25)26-13-15-8-4-2-5-9-15/h2-11,14,17-20H,12-13H2,1H3,(H,23,25)/t14-,17+,18-,19-,20+/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@H]2[C@H]([C@@H]3[C@H]1CC(=O)O3)OC4(O2)CCCCC4
InChI: InChI=1S/C18H27NO6/c1-17(2,3)25-16(21)19-10-12-15(14-11(19)9-13(20)22-14)24-18(23-12)7-5-4-6-8-18/h11-12,14-15H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)C5=C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C
InChI: InChI=1S/C31H37NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,15-17,20,23-26,28,35H,1,11,13-14H2,2-5H3,(H,32,34)/t16-,17+,20-,23+,24-,25+,26+,28+,30+,31-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC(=O)[C@]2(C1)O)CC[C@@H]4OC(=O)C)C)C
InChI: InChI=1S/C23H34O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-20(21)29-14(2)25)16(18)11-19(26)23(22,27)12-15/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20-,21-,22+,23-/m0/s1
SMILES: CN1[C@@H]([C@@]2(CN(C[C@]([C@@H]1C3=CC=CC=N3)(C2=O)C(=O)OC)CC4CCCCC4)C(=O)OC)C5=CC=CC=N5
InChI: InChI=1S/C29H36N4O5/c1-32-23(21-13-7-9-15-30-21)28(26(35)37-2)18-33(17-20-11-5-4-6-12-20)19-29(25(28)34,27(36)38-3)24(32)22-14-8-10-16-31-22/h7-10,13-16,20,23-24H,4-6,11-12,17-19H2,1-3H3/t23-,24+,28-,29+
SMILES: C[C@]12C=C[C@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)C(F)(F)F)Cl)C
InChI: InChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]45CO[C@]([C@H]4CC[C@H]5[C@@H]3CC=C2C1)(C)O)C
InChI: InChI=1S/C23H34O4/c1-14(24)27-16-8-10-21(2)15(12-16)4-5-17-18(21)9-11-23-13-26-22(3,25)20(23)7-6-19(17)23/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18-,19-,20+,21-,22-,23+/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@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NC6=CC=CC=C6S5
InChI: InChI=1S/C33H32F3N3O5S2/c1-19-26(18-45-32-38-24-8-2-3-10-27(24)46-32)43-30(44-28(19)21-13-11-20(17-40)12-14-21)22-6-4-7-23(16-22)37-29(41)25-9-5-15-39(25)31(42)33(34,35)36/h2-4,6-8,10-14,16,19,25-26,28,30,40H,5,9,15,17-18H2,1H3,(H,37,41)/t19-,25-,26+,28+,30+/m0/s1
SMILES: CC(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=CC\5=C(C=C4)NC(=O)/C5=C\C6=CC=C(O6)COC(=O)C
InChI: InChI=1S/C37H43N3O11S/c1-22(2)18-40(19-33(42)32(15-24-7-5-4-6-8-24)39-37(44)51-34-21-49-36-28(34)13-14-47-36)52(45,46)27-11-12-31-29(17-27)30(35(43)38-31)16-25-9-10-26(50-25)20-48-23(3)41/h4-12,16-17,22,28,32-34,36,42H,13-15,18-21H2,1-3H3,(H,38,43)(H,39,44)/b30-16-/t28-,32-,33+,34-,36+/m0/s1
SMILES: C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CSC6=NC7=CC=CC=C7N6)CO
InChI: InChI=1S/C37H54N2O2S/c1-23(21-42-32-38-26-9-7-8-10-27(26)39-32)24-13-18-37(22-40)20-19-35(5)25(31(24)37)11-12-29-34(4)16-15-30(41)33(2,3)28(34)14-17-36(29,35)6/h7-10,24-25,28-31,40-41H,1,11-22H2,2-6H3,(H,38,39)/t24-,25+,28-,29+,30-,31+,34-,35+,36+,37+/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)CN4CCN(CC4)CC5=CC=CC=C5
InChI: InChI=1S/C32H36Cl3N3O4/c1-22-28(20-38-16-14-37(15-17-38)19-23-6-3-2-4-7-23)41-30(42-29(22)25-12-10-24(21-39)11-13-25)26-8-5-9-27(18-26)36-31(40)32(33,34)35/h2-13,18,22,28-30,39H,14-17,19-21H2,1H3,(H,36,40)/t22-,28+,29+,30+/m1/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=C(C=C5)OC)Cl
InChI: InChI=1S/C24H23ClN4O5/c1-11-15(25)8-7-14-20(11)27-23(33)24(14)19-18(16(28-24)9-17(26)30)21(31)29(22(19)32)10-12-3-5-13(34-2)6-4-12/h3-8,16,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/t16-,18+,19-,24+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@]23CC[C@@H]([C@H](C2)OC(=N3)C)I)C(C)(C)C4=CC=CC=C4
InChI: InChI=1S/C25H34INO3/c1-16-10-11-19(24(3,4)18-8-6-5-7-9-18)21(14-16)30-23(28)25-13-12-20(26)22(15-25)29-17(2)27-25/h5-9,16,19-22H,10-15H2,1-4H3/t16-,19-,20+,21-,22+,25+/m1/s1
SMILES: C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCCC(/C=C/C3=O)O)\C)C=C1C)CC(C)C
InChI: InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19?,20+,22+,24-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)OCC56CC7CC(C5)CC(C7)C6)N=[N+]=[N-]
InChI: InChI=1S/C30H32N6O7/c1-15-12-35(29(41)32-25(15)37)24-8-22(33-34-31)23(43-24)13-36-26(38)20-3-2-19(7-21(20)27(36)39)28(40)42-14-30-9-16-4-17(10-30)6-18(5-16)11-30/h2-3,7,12,16-18,22-24H,4-6,8-11,13-14H2,1H3,(H,32,37,41)/t16?,17?,18?,22-,23+,24+,30?/m0/s1
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4+,5-,6-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H](C[C@@H]4C5=CC(=O)OC5)O)C)OC6CCCCO6
InChI: InChI=1S/C28H42O5/c1-27-10-8-19(33-25-5-3-4-12-31-25)14-18(27)6-7-20-21(27)9-11-28(2)22(15-23(29)26(20)28)17-13-24(30)32-16-17/h13,18-23,25-26,29H,3-12,14-16H2,1-2H3/t18-,19+,20-,21+,22-,23-,25?,26-,27+,28-/m1/s1
SMILES: CCC(=O)O[C@H]1COC2[C@@]1(CCC3C2[C@H](CC4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C21H34O5/c1-4-17(24)26-16-11-25-19-18-14(6-8-21(16,19)3)20(2)7-5-13(22)9-12(20)10-15(18)23/h12-16,18-19,22-23H,4-11H2,1-3H3/t12?,13-,14?,15-,16-,18?,19?,20-,21+/m0/s1
SMILES: C[C@@H]1CC2=NC(=C([C@H]([C@H]2C(=O)C1)C3=CC=C(C=C3)O)C(=O)NC4=NC=C(C=C4)C)C
InChI: InChI=1S/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-9,12,14,22-23,28H,10-11H2,1-3H3,(H,25,27,30)/t14-,22-,23-/m1/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+]CCC4=CNC5=CC=CC=C54
InChI: InChI=1S/C25H32N2O2/c1-16-6-5-10-25(2)13-23-19(12-21(16)25)20(24(28)29-23)15-26-11-9-17-14-27-22-8-4-3-7-18(17)22/h3-4,7-8,14,19-21,23,26-27H,1,5-6,9-13,15H2,2H3/p+1/t19-,20+,21-,23-,25-/m1/s1
SMILES: C[C@H]1CCC[C@@H]1OC(=O)C2=C(NC(=O)N[C@H]2C3=CC(=C(C=C3)O)OC)C
InChI: InChI=1S/C19H24N2O5/c1-10-5-4-6-14(10)26-18(23)16-11(2)20-19(24)21-17(16)12-7-8-13(22)15(9-12)25-3/h7-10,14,17,22H,4-6H2,1-3H3,(H2,20,21,24)/t10-,14-,17-/m0/s1
SMILES: C1CC(C1)NC2=C3C(=NC=C2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI: InChI=1S/C15H20N4O3/c20-7-12-11(21)6-13(22-12)19-8-17-14-10(4-5-16-15(14)19)18-9-2-1-3-9/h4-5,8-9,11-13,20-21H,1-3,6-7H2,(H,16,18)/t11-,12+,13+/m0/s1
SMILES: CC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3N(CC2=O)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H21ClN2O3S/c1-14-2-8-17(9-3-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3/t18-,19-/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCC6=CC=CC=C6F)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)CCC9CCCC9
InChI: InChI=1S/C57H67FN2O9/c1-2-30-67-57-53(60(54(63)27-23-39-14-6-7-15-39)35-41-22-25-51-52(31-41)66-38-65-51)34-49(59-68-36-40-16-4-3-5-17-40)46-32-42(18-10-12-28-61)45(20-11-13-29-62)55(56(46)57)47-33-44(24-26-50(47)69-57)64-37-43-19-8-9-21-48(43)58/h2-5,8-9,16-17,19,21-22,24-26,31-33,39,42,45,53,55-56,61-62H,1,6-7,10-15,18,20,23,27-30,34-38H2/t42-,45+,53-,55+,56+,57+/m0/s1
SMILES: CC(=O)OC1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4(C#C)OC(=O)C)C
InChI: InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18?,19-,20+,21+,22-,23-,24?/m0/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]4[C@@H]([C@@H](N3)CCC(=O)N)C(=O)N(C4=O)CCCOC
InChI: InChI=1S/C21H26N4O5/c1-11-4-5-13-12(10-11)21(20(29)23-13)17-16(14(24-21)6-7-15(22)26)18(27)25(19(17)28)8-3-9-30-2/h4-5,10,14,16-17,24H,3,6-9H2,1-2H3,(H2,22,26)(H,23,29)/t14-,16+,17-,21-/m0/s1
SMILES: COC(=O)[C@]1([C@@H]2[C@@H](CC3=C2C=C(N3CCC4=CC=CC=N4)C(=O)N5CCCC5)CN1C(=O)C6=CC=CC=C6)CC7=CC=C(C=C7)F
InChI: InChI=1S/C37H37FN4O4/c1-46-36(45)37(23-25-12-14-28(38)15-13-25)33-27(24-42(37)34(43)26-9-3-2-4-10-26)21-31-30(33)22-32(35(44)40-18-7-8-19-40)41(31)20-16-29-11-5-6-17-39-29/h2-6,9-15,17,22,27,33H,7-8,16,18-21,23-24H2,1H3/t27-,33+,37+/m0/s1
SMILES: C[C@]1\2CC[C@H]3[C@H]([C@@H]1CC/C2=C\C=O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C21H26O2/c1-21-11-9-18-17-7-5-16(23-2)13-14(17)3-6-19(18)20(21)8-4-15(21)10-12-22/h5,7,10,12-13,18-20H,3-4,6,8-9,11H2,1-2H3/b15-10+/t18-,19-,20+,21-/m1/s1
SMILES: C1CN2CC3=CCO[C@H]4CC(=O)N[C@@H]5[C@H]4[C@H]3C[C@H]2[C@@]51C(=CC(=O)O)C(=O)O
InChI: InChI=1S/C19H22N2O6/c22-14-7-12-16-10-5-13-19(17(16)20-14,11(18(25)26)6-15(23)24)2-3-21(13)8-9(10)1-4-27-12/h1,6,10,12-13,16-17H,2-5,7-8H2,(H,20,22)(H,23,24)(H,25,26)/t10-,12-,13-,16-,17+,19+/m0/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)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#CC6=CC(=CC=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C54H55N4O9P/c1-37(2)58(38(3)4)68(65-32-14-31-55)67-48-34-50(57-35-42(52(60)56-53(57)61)22-21-39-15-13-18-41(33-39)51(59)40-16-9-7-10-17-40)66-49(48)36-64-54(43-19-11-8-12-20-43,44-23-27-46(62-5)28-24-44)45-25-29-47(63-6)30-26-45/h7-13,15-20,23-30,33,35,37-38,48-50H,14,32,34,36H2,1-6H3,(H,56,60,61)/t48-,49+,50+,68?/m0/s1
SMILES: CC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]3N1N=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=CC=C5F
InChI: InChI=1S/C21H16FN3O3/c1-11(26)18-16-17(19-13-7-3-2-6-12(13)10-23-25(18)19)21(28)24(20(16)27)15-9-5-4-8-14(15)22/h2-10,16-19H,1H3/t16-,17+,18-,19-/m1/s1
SMILES: CC1=NC(=CC=C1)COC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)SCCC7=CC=NC=C7)OCC=C
InChI: InChI=1S/C46H59N3O7S/c1-3-25-54-46-42(57-27-20-33-18-21-47-22-19-33)30-40(49-56-43-15-6-9-26-52-43)38-28-34(12-4-7-23-50)37(14-5-8-24-51)44(45(38)46)39-29-36(16-17-41(39)55-46)53-31-35-13-10-11-32(2)48-35/h3,10-11,13,16-19,21-22,28-29,34,37,42-45,50-51H,1,4-9,12,14-15,20,23-27,30-31H2,2H3/t34-,37+,42-,43?,44+,45+,46+/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)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN(C)[C@H](C)[C@H](C6=CC=CC=C6)O
InChI: InChI=1S/C41H45N3O8/c1-26-35(23-43(3)27(2)37(47)30-12-8-5-9-13-30)51-40(52-38(26)31-16-14-28(24-45)15-17-31)32-18-20-33(21-19-32)44-36(46)22-34(39(44)48)42-41(49)50-25-29-10-6-4-7-11-29/h4-21,26-27,34-35,37-38,40,45,47H,22-25H2,1-3H3,(H,42,49)/t26-,27+,34?,35+,37+,38+,40+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)SC(=N4)N)CC5=CC6=C(C=C5)SC(=N6)N)CC7=CC=CC=C7)O)O
InChI: InChI=1S/C35H34N6O3S2/c36-33-38-25-15-23(11-13-29(25)45-33)19-40-27(17-21-7-3-1-4-8-21)31(42)32(43)28(18-22-9-5-2-6-10-22)41(35(40)44)20-24-12-14-30-26(16-24)39-34(37)46-30/h1-16,27-28,31-32,42-43H,17-20H2,(H2,36,38)(H2,37,39)/t27-,28-,31+,32+/m1/s1
SMILES: CC[C@@]1(C[C@H](C2=CC3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=CC=CC=C4C3=O)O)OC
InChI: InChI=1S/C23H22O6/c1-4-23(29-3)11-18(24)14-9-16-17(10-15(14)19(23)22(27)28-2)21(26)13-8-6-5-7-12(13)20(16)25/h5-10,18-19,24H,4,11H2,1-3H3/t18-,19+,23+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C3=CC4=C(C=C3[C@@H](O2)C5=CC6=C(C=C5)OC7=CC=CC=C76)OCO4
InChI: InChI=1S/C26H22O4/c1-4-8-22-16(5-1)18-12-24-25(28-14-27-24)13-20(18)26(30-22)15-9-10-23-19(11-15)17-6-2-3-7-21(17)29-23/h2-3,6-7,9-13,16,22,26H,1,4-5,8,14H2/t16-,22-,26-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C(=O)C#CCC5CCCCC5
InChI: InChI=1S/C29H38O4/c1-18(2)24-14-21-15-27(17-30)23-13-12-19(3)22(23)16-28(21,29(24,27)26(32)33)25(31)11-7-10-20-8-5-4-6-9-20/h14,17-23H,4-6,8-10,12-13,15-16H2,1-3H3,(H,32,33)/t19-,21?,22-,23-,27?,28?,29+/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\N3C(=O)[C@@](NC3=O)(C)CCC4=CC=CC=C4
InChI: InChI=1S/C21H23N3O3/c1-14-12-17(14)18-9-8-16(27-18)13-22-24-19(25)21(2,23-20(24)26)11-10-15-6-4-3-5-7-15/h3-9,13-14,17H,10-12H2,1-2H3,(H,23,26)/b22-13-/t14-,17+,21-/m1/s1
SMILES: CC1=CC(=CC=C1)N(CN2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)C
InChI: InChI=1S/C28H24N2O3/c1-16-8-7-9-18(14-16)29(17(2)31)15-30-27(32)25-23-19-10-3-4-11-20(19)24(26(25)28(30)33)22-13-6-5-12-21(22)23/h3-14,23-26H,15H2,1-2H3/t23?,24?,25-,26-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OCC(=O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI: InChI=1S/C39H39NO21/c1-10-3-16-24(31(52)21(10)37(56)40-7-19(43)44)23-14(6-15-25(32(23)53)28(49)13-4-12(57-9-20(45)46)5-17(41)22(13)27(15)48)29(50)35(16)60-39-34(55)36(26(47)11(2)59-39)61-38-33(54)30(51)18(42)8-58-38/h3-6,11,18,26,29-30,33-36,38-39,41-42,47,50-55H,7-9H2,1-2H3,(H,40,56)(H,43,44)(H,45,46)/t11-,18-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@@H]6[C@H]([C@H]5C7=CC(=C(C=C7)O)F)C(=O)N(C6=O)C8=CC=C(C=C8)C=CC9=C(C=CC(=C9)OC)OC
InChI: InChI=1S/C52H45FN2O9/c1-61-36-18-23-44(63-3)31(25-36)11-5-29-7-14-34(15-8-29)54-49(57)39-21-20-38-40(47(39)51(54)59)28-41-48(46(38)33-13-22-43(56)42(53)27-33)52(60)55(50(41)58)35-16-9-30(10-17-35)6-12-32-26-37(62-2)19-24-45(32)64-4/h5-20,22-27,39-41,46-48,56H,21,28H2,1-4H3/t39-,40+,41+,46-,47-,48+/m0/s1
SMILES: C[C@@H]1[C@H]2CC(C(=O)[C@@H]3C[C@@]3(C2=CC1=O)C)(C)C
InChI: InChI=1S/C15H20O2/c1-8-9-6-14(2,3)13(17)11-7-15(11,4)10(9)5-12(8)16/h5,8-9,11H,6-7H2,1-4H3/t8-,9-,11+,15-/m1/s1
SMILES: C1[C@@H]([C@H](C(=O)CC1=O)N2C=NC=N2)C3=C(C=CC=C3Cl)F
InChI: InChI=1S/C14H11ClFN3O2/c15-10-2-1-3-11(16)13(10)9-4-8(20)5-12(21)14(9)19-7-17-6-18-19/h1-3,6-7,9,14H,4-5H2/t9-,14-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)NC6=CC=CC(=C6)C(=O)O
InChI: InChI=1S/C45H68N2O5/c1-29(2)32-19-24-45(40(52)46-27-12-10-8-9-11-16-37(49)47-31-15-13-14-30(28-31)39(50)51)26-25-43(6)33(38(32)45)17-18-35-42(5)22-21-36(48)41(3,4)34(42)20-23-44(35,43)7/h13-15,28,32-36,38,48H,1,8-12,16-27H2,2-7H3,(H,46,52)(H,47,49)(H,50,51)/t32-,33+,34-,35+,36-,38+,42-,43+,44+,45-/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC(=CC=C3)OCC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C23H22FNO4/c1-14-5-10-19-20(11-14)23(28)25(22(19)27)17-3-2-4-18(12-17)29-13-21(26)15-6-8-16(24)9-7-15/h2-4,6-9,12,14,19-20H,5,10-11,13H2,1H3/t14-,19+,20-/m1/s1
SMILES: CC(C)C[Te]1([C@H]([C@](O1)(C)C2=CC=CC=C2)C#C[Si](C)(C)C)CC(C)C
InChI: InChI=1S/C22H36OSiTe/c1-18(2)16-25(17-19(3)4)21(14-15-24(6,7)8)22(5,23-25)20-12-10-9-11-13-20/h9-13,18-19,21H,16-17H2,1-8H3/t21-,22-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H](OS(=O)(=O)O2)COS(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C18H20O10S3/c1-13-3-7-15(8-4-13)29(19,20)25-11-17-18(28-31(23,24)27-17)12-26-30(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
SMILES: C[C@H]1C[C@H]1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCC4)C=C3
InChI: InChI=1S/C18H24N2O3S/c1-13-11-17(13)18(21)19-7-9-20(10-8-19)24(22,23)16-6-5-14-3-2-4-15(14)12-16/h5-6,12-13,17H,2-4,7-11H2,1H3/t13-,17+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5OC)O)OC)C(=O)N(C4=O)C6CCCCC6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C35H36ClFN2O7/c1-35-23(32(42)39(34(35)44)18-9-12-25(37)24(36)13-18)16-22-20(30(35)29-26(45-2)14-19(40)15-27(29)46-3)10-11-21-28(22)33(43)38(31(21)41)17-7-5-4-6-8-17/h9-10,12-15,17,21-23,28,30,40H,4-8,11,16H2,1-3H3/t21-,22+,23-,28-,30+,35+/m0/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NC/C=C/C[C@@H]3C[C@H]4[C@@H]5CCC6=C([C@H]5CC[C@@]4([C@H]3O)C)C=CC(=C6)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C50H67N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h8-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b9-8+,13-10-,28-11+,30-23+/t27-,29+,32-,35-,36-,38+,41+,42+,44-,46+,47+,50+/m1/s1
SMILES: CCCCCCCCCCNC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNCCCCCCCCCC)O)O)O)O)O)O
InChI: InChI=1S/C32H64N2O9/c1-3-5-7-9-11-13-15-17-19-33-21-23-25(35)27(37)29(39)31(41-23)43-32-30(40)28(38)26(36)24(42-32)22-34-20-18-16-14-12-10-8-6-4-2/h23-40H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)C2=CN(C3=CC=CC=C32)CC(=O)N4CCOCC4
InChI: InChI=1S/C23H29N3O4/c1-16-6-2-4-8-19(16)24-23(29)22(28)18-14-26(20-9-5-3-7-17(18)20)15-21(27)25-10-12-30-13-11-25/h3,5,7,9,14,16,19H,2,4,6,8,10-13,15H2,1H3,(H,24,29)/t16-,19+/m1/s1
SMILES: CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N/OCC5=CC(=C(C=C5)O)O)/C6=CSC(=N6)N)SC3)C(=O)O)COC(=O)C7=CC(=C(C=C7)O)O
InChI: InChI=1S/C34H29N9O11S3/c1-14-6-24(43-34(36-14)38-23(40-43)10-53-32(52)16-3-5-20(45)22(47)8-16)55-11-17-12-56-30-26(29(49)42(30)27(17)31(50)51)39-28(48)25(18-13-57-33(35)37-18)41-54-9-15-2-4-19(44)21(46)7-15/h2-8,13,26,30,44-47H,9-12H2,1H3,(H2,35,37)(H,39,48)(H,50,51)/b41-25+/t26-,30-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)OCCNCCO[C@H]2C[C@@H]3CC[C@]2(C3(C)C)C
InChI: InChI=1S/C22H34N2O3/c1-16-7-5-6-8-18(16)24-20(25)27-14-12-23-11-13-26-19-15-17-9-10-22(19,4)21(17,2)3/h5-8,17,19,23H,9-15H2,1-4H3,(H,24,25)/t17-,19-,22+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3CCCC[C@@]3(CCN2)O
InChI: InChI=1S/C18H27NO4/c1-21-14-10-12(11-15(22-2)17(14)23-3)16-13-6-4-5-7-18(13,20)8-9-19-16/h10-11,13,16,19-20H,4-9H2,1-3H3/t13-,16-,18-/m0/s1
SMILES: C1CCC2(CC1)[C@@H]3CCCC[C@]3(N(C(=S)N2)CCC4=CC=CC=C4)O
InChI: InChI=1S/C21H30N2OS/c24-21-15-8-5-11-18(21)20(13-6-2-7-14-20)22-19(25)23(21)16-12-17-9-3-1-4-10-17/h1,3-4,9-10,18,24H,2,5-8,11-16H2,(H,22,25)/t18-,21-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](O1)C([C@H]3[C@@H](C2O)OC(O3)(C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C
InChI: InChI=1S/C28H38O6Si/c1-26(2,3)35(18-14-10-8-11-15-18,19-16-12-9-13-17-19)34-25-23-21(30-27(4,5)32-23)20(29)22-24(25)33-28(6,7)31-22/h8-17,20-25,29H,1-7H3/t20?,21-,22+,23-,24-,25?/m1/s1
SMILES: C/C=C/C(=O)OCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI: InChI=1S/C25H34O6/c1-4-5-21(29)31-14-20(28)25(30)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h4-5,12,17-19,22,27,30H,6-11,13-14H2,1-3H3/b5-4+/t17?,18?,19-,22?,23-,24-,25-/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
SMILES: C1CN(CCN1C[C@@H]2C[C@H]3C[C@@H]2C=C3)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H25N3O2/c23-22(24)19-3-1-2-16(12-19)13-20-6-8-21(9-7-20)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/t15-,17+,18+/m1/s1
SMILES: CN(C)S(=O)(=O)C1=CC(=C(C=C1)F)C(=O)N2CC[C@@H]3CCCC[C@H]3C2
InChI: InChI=1S/C18H25FN2O3S/c1-20(2)25(23,24)15-7-8-17(19)16(11-15)18(22)21-10-9-13-5-3-4-6-14(13)12-21/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3/t13-,14-/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CCC)[C@H]1CC(=NOCC2=CC=CC=C2)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
InChI: InChI=1S/C58H82N2O8S/c1-4-7-8-9-10-11-12-13-14-25-38-65-57(63)60(34-5-2)54-43-52(59-67-44-45-26-17-15-18-27-45)50-41-46(28-21-23-35-61)49(31-22-24-36-62)55-51-42-47(64-39-40-69-48-29-19-16-20-30-48)32-33-53(51)68-58(54,56(50)55)66-37-6-3/h6,15-20,26-27,29-30,32-33,41-42,46,49,54-56,61-62H,3-5,7-14,21-25,28,31,34-40,43-44H2,1-2H3/t46-,49+,54-,55+,56+,58+/m0/s1
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](CC3[C@@]1(C[C@@H]([C@]4(C3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
InChI: InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15?,16?,18-,19-,21+,23-,24-,25-,26+/m0/s1
SMILES: CC1=C(C(=C2C(=C3[C@H]([C@H](CN3C2=C1O)N)O)COC(=O)N)O)N
InChI: InChI=1S/C14H18N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,19-21H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
SMILES: C[C@H]([C@H]1[C@H](N=C(O1)C2=CC=CC=C2)CC3=CC=CC=C3)O
InChI: InChI=1S/C18H19NO2/c1-13(20)17-16(12-14-8-4-2-5-9-14)19-18(21-17)15-10-6-3-7-11-15/h2-11,13,16-17,20H,12H2,1H3/t13-,16-,17+/m1/s1
SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)OC(C(C(=O)OC)OC)OCC(=O)OC)O)C)C)C2C1)C)C(=O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI: InChI=1S/C51H80O20/c1-46(2)18-20-51(45(61)71-42-34(56)33(55)32(54)27(23-52)67-42)21-19-49(6)25(26(51)22-46)12-13-29-48(5)16-15-30(47(3,4)28(48)14-17-50(29,49)7)68-43-36(58)37(35(57)38(70-43)40(59)64-10)69-44(66-24-31(53)62-8)39(63-9)41(60)65-11/h12,26-30,32-39,42-44,52,54-58H,13-24H2,1-11H3/t26?,27-,28?,29?,30+,32-,33+,34-,35+,36-,37+,38+,39?,42?,43-,44?,48?,49?,50?,51?/m1/s1
SMILES: C[C@H]1[C@H]2C[C@@H]([C@]1(C)NC(=O)C)[C@@H](C2(C)C)C
InChI: InChI=1S/C14H25NO/c1-8-12-7-11(13(8,4)5)9(2)14(12,6)15-10(3)16/h8-9,11-12H,7H2,1-6H3,(H,15,16)/t8-,9-,11+,12+,14+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O)SC5=CC=CC=C5)COCC6=CC=CC=C6
InChI: InChI=1S/C36H33NO7S/c1-24(38)43-32-30(23-41-21-25-13-5-2-6-14-25)44-36(45-27-17-9-4-10-18-27)31(33(32)42-22-26-15-7-3-8-16-26)37-34(39)28-19-11-12-20-29(28)35(37)40/h2-20,30-33,36H,21-23H2,1H3/t30-,31-,32-,33-,36+/m1/s1
SMILES: CC(C)CCNC[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC3(O2)CCCCC3)O
InChI: InChI=1S/C16H29NO4/c1-11(2)6-9-17-10-12-13(18)14-15(19-12)21-16(20-14)7-4-3-5-8-16/h11-15,17-18H,3-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)Cl)C(=O)O
InChI: InChI=1S/C21H21ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h3-7,10-12,15-16H,1-2,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CN2C(=O)C3(CCCCCC3)NC2=O
InChI: InChI=1S/C19H31N3O3/c1-13-8-7-9-15(14(13)2)20-16(23)12-22-17(24)19(21-18(22)25)10-5-3-4-6-11-19/h13-15H,3-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,14+,15-/m1/s1
SMILES: COC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)NC3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H22ClN3O4/c1-26-16(23)10-15-17(24)21-13-4-2-3-5-14(13)22(15)18(25)20-12-8-6-11(19)7-9-12/h6-9,13-15H,2-5,10H2,1H3,(H,20,25)(H,21,24)/t13-,14+,15+/m0/s1
SMILES: CN(CC(=O)NC1=CC(=CC=C1)OC)C(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H23N3O5/c1-22(11-17(24)21-13-6-5-7-14(10-13)28-2)18(25)12-23-19(26)15-8-3-4-9-16(15)20(23)27/h3-7,10,15-16H,8-9,11-12H2,1-2H3,(H,21,24)/t15-,16+
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]5[C@H]4C5
InChI: InChI=1S/C19H19NO3/c1-2-23-11-5-3-10(4-6-11)20-18(21)16-12-7-8-13(15-9-14(12)15)17(16)19(20)22/h3-8,12-17H,2,9H2,1H3/t12-,13+,14+,15-,16+,17-
SMILES: CCN(CC)CCN1C2=CC=CC=C2S[C@@H]([C@@H](C1=O)OC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)C4=CC=C(C=C4)OC
InChI: InChI=1S/C29H30ClN3O6S/c1-4-31(5-2)16-17-32-24-8-6-7-9-25(24)40-27(19-10-13-21(38-3)14-11-19)26(28(32)34)39-29(35)22-15-12-20(33(36)37)18-23(22)30/h6-15,18,26-27H,4-5,16-17H2,1-3H3/t26-,27+/m0/s1