EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1[C@@H](N([C@@H](CC1=O)C2=CC=C(C=C2)OC)C)C3=CC=CC=C3
InChI: InChI=1S/C20H23NO2/c1-14-19(22)13-18(15-9-11-17(23-3)12-10-15)21(2)20(14)16-7-5-4-6-8-16/h4-12,14,18,20H,13H2,1-3H3/t14-,18+,20-/m1/s1
SMILES: CCCC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](N3[C@@H]([C@@]24C5=CC=CC=C5NC4=O)C=CC6=C3C=CC(=C6)Cl)C(=O)C7=CC=CS7
InChI: InChI=1S/C34H27ClN2O3S/c1-2-6-20-10-12-21(13-11-20)31(38)29-30(32(39)27-9-5-18-41-27)37-26-16-15-23(35)19-22(26)14-17-28(37)34(29)24-7-3-4-8-25(24)36-33(34)40/h3-5,7-19,28-30H,2,6H2,1H3,(H,36,40)/t28-,29-,30-,34+/m1/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C7=CC=CC=C7C=C6)O)Cl)CBr)Cl
InChI: InChI=1S/C32H23BrCl3F3N4O5/c1-41(25-20(34)10-11-21(40-25)32(37,38)39)43-26(45)17-9-8-16-19(22(17)27(43)46)12-30(35)28(47)42(13-33)29(48)31(30,36)23(16)18-7-6-14-4-2-3-5-15(14)24(18)44/h2-8,10-11,17,19,22-23,44H,9,12-13H2,1H3/t17-,19+,22-,23+,30+,31-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C3=CCCC[C@@H]3[C@H](O2)C4=CC=CC=C4
InChI: InChI=1S/C19H24O/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19/h1-3,8-10,16-19H,4-7,11-13H2/t16-,17+,18+,19-/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C=CC(=C4)OC(F)(F)F)O)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=CC=C6
InChI: InChI=1S/C29H19BrF3NO6/c30-20-12-22(36)25-19(26(20)37)11-17-15(23(25)18-10-14(6-9-21(18)35)40-29(31,32)33)7-8-16-24(17)28(39)34(27(16)38)13-4-2-1-3-5-13/h1-7,9-10,12,16-17,23-24,35H,8,11H2/t16-,17+,23+,24-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H16ClN/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6H2/t14-,16-,18-/m0/s1
SMILES: CC(C)C[C@@H]1CC(=O)N(C1)[C@H]2C[C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C20H35NO10/c1-9(2)3-10-4-14(25)21(6-10)15-5-11(24)19(13(8-23)29-15)31-20-18(28)17(27)16(26)12(7-22)30-20/h9-13,15-20,22-24,26-28H,3-8H2,1-2H3/t10-,11-,12-,13-,15-,16+,17+,18-,19+,20+/m1/s1
SMILES: CC1=C(C=CC2=C1N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)C(=O)[O-])Cl
InChI: InChI=1S/C20H18ClNO2/c1-11-17(21)10-9-16-14-3-2-4-15(14)19(22-18(11)16)12-5-7-13(8-6-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/p-1/t14-,15-,19-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)Br
InChI: InChI=1S/C18H15BrN2O2/c19-12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(22)23)7-8-17(16)20-18/h1-5,7-10,14-15,18,20H,6H2/t14-,15-,18-/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)CN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C18H19ClN2O3/c1-9-12(19)3-2-4-13(9)20-14(22)8-21-17(23)15-10-5-6-11(7-10)16(15)18(21)24/h2-4,10-11,15-16H,5-8H2,1H3,(H,20,22)/t10-,11+,15-,16-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
SMILES: CC1=NC2=CC=CC=C2C(=C1C(=O)C)NCC3=CC=C(C=C3)CC[C@]4(CC[C@]5(C(C4)C[C@H](C6C5C[C@@H]([C@]7(C6CC[C@@H]7[C@H](C)CCC(=O)O)C)O)O)C)O
InChI: InChI=1S/C45H60N2O6/c1-26(10-17-39(51)52)33-15-16-34-41-35(23-38(50)44(33,34)5)43(4)20-21-45(53,24-31(43)22-37(41)49)19-18-29-11-13-30(14-12-29)25-46-42-32-8-6-7-9-36(32)47-27(2)40(42)28(3)48/h6-9,11-14,26,31,33-35,37-38,41,49-50,53H,10,15-25H2,1-5H3,(H,46,47)(H,51,52)/t26-,31?,33-,34?,35?,37-,38+,41?,43+,44-,45-/m1/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([C@@H](CCO2)COS(=O)(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C23H24F6O5S/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)34-21-20(15-6-4-3-5-7-15)16(8-9-32-21)13-33-35(2,30)31/h3-7,10-12,14,16,20-21H,8-9,13H2,1-2H3/t14-,16+,20-,21-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)C6=CC=CC=C6)C7=CC(=CC=C7)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)CCCC(=O)O
InChI: InChI=1S/C40H33ClN2O7/c41-23-10-6-11-24(20-23)43-37(48)31-21-30-28(15-16-29-34(30)38(49)42(36(29)47)19-7-14-33(45)46)35(40(31,39(43)50)22-8-2-1-3-9-22)27-17-18-32(44)26-13-5-4-12-25(26)27/h1-6,8-13,15,17-18,20,29-31,34-35,44H,7,14,16,19,21H2,(H,45,46)/t29-,30+,31-,34-,35-,40+/m0/s1
SMILES: CC(=O)C1=C([C@]2([C@@H]3C[C@H]([C@H]2C1=O)C=C3)C)O
InChI: InChI=1S/C13H14O3/c1-6(14)9-11(15)10-7-3-4-8(5-7)13(10,2)12(9)16/h3-4,7-8,10,16H,5H2,1-2H3/t7-,8+,10+,13+/m1/s1
SMILES: C[C@@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=C(C=CC(=C4)F)F)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C22H20F2N2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(13-10-12(23)7-8-14(13)24)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3/t11-,18-,20+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC=CC(=C2C)C
InChI: InChI=1S/C19H26N2O4/c1-12-8-6-9-15(14(12)3)18(23)25-11-17(22)21-19(24)20-16-10-5-4-7-13(16)2/h6,8-9,13,16H,4-5,7,10-11H2,1-3H3,(H2,20,21,22,24)/t13-,16+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@@H](OC(=O)C2=NN1C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C14H14N2O4/c1-8-10-11(13(17)20-12(10)14(18)19-2)15-16(8)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10-,12+/m0/s1
SMILES: CC(C)(C)C(=O)OC[N+]1=C2C=CC=C(N2C=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)[O-]
InChI: InChI=1S/C27H29N7O7S3/c1-27(2,3)25(39)41-13-32-8-9-33-16(32)6-5-7-17(33)42-10-14-11-43-23-19(22(36)34(23)20(14)24(37)38)30-21(35)18(31-40-4)15-12-44-26(28)29-15/h5-9,12,19,23H,10-11,13H2,1-4H3,(H3-,28,29,30,35,37,38)/b31-18-/t19-,23-/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@H](N[C@H]3C4=CC=C(C=C4)C#N)C5=CC=CC=N5
InChI: InChI=1S/C24H18N4O2/c25-14-15-9-11-16(12-10-15)21-19-20(22(27-21)18-8-4-5-13-26-18)24(30)28(23(19)29)17-6-2-1-3-7-17/h1-13,19-22,27H/t19-,20+,21-,22+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H21NO4/c20-16(19-18(22)13-4-2-1-3-5-13)11-23-17(21)10-15-9-12-6-7-14(15)8-12/h1-5,12,14-15H,6-11H2,(H,19,20,22)/t12-,14+,15+/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC5=CC=CC=C5F)CCCCO)CCCCO)OCC=C)N(CC6=CC7=C(C=C6)OCO7)C(=O)OCCC=C
InChI: InChI=1S/C49H59FN2O10/c1-4-7-25-56-48(55)52(30-33-18-20-43-44(26-33)59-32-58-43)45-29-41(51-61-6-3)38-27-34(14-10-12-22-53)37(16-11-13-23-54)46-39-28-36(57-31-35-15-8-9-17-40(35)50)19-21-42(39)62-49(45,47(38)46)60-24-5-2/h4-5,8-9,15,17-21,26-28,34,37,45-47,53-54H,1-2,6-7,10-14,16,22-25,29-32H2,3H3/t34-,37+,45-,46+,47+,49+/m0/s1
SMILES: CC(C)C[C@H]1[C@@H](OC(N1C(=O)OC(C)(C)C)(C)C)[C@@H]2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C32H50N2O6/c1-20(2)18-25-27(39-32(8,9)34(25)30(37)40-31(5,6)7)23-16-13-17-24(23)28(35)33-26(21(3)4)29(36)38-19-22-14-11-10-12-15-22/h10-12,14-15,20-21,23-27H,13,16-19H2,1-9H3,(H,33,35)/t23-,24-,25+,26+,27+/m1/s1
SMILES: CCC(=O)NCC1=NC(=CS1)/C=C(\C)/[C@@H]2C[C@H]3C(O3)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C
InChI: InChI=1S/C29H44N2O7S/c1-7-24(33)30-14-25-31-19(15-39-25)11-17(3)21-12-22-20(37-22)10-8-9-16(2)27(35)18(4)28(36)29(5,6)23(32)13-26(34)38-21/h11,15-16,18,20-23,27,32,35H,7-10,12-14H2,1-6H3,(H,30,33)/b17-11+/t16-,18+,20?,21-,22-,23-,27-/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@@H]([C@@H](C1=O)C)C2=C(C=C(C=C2)OC)OC)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C23H29NO5/c1-13-21(17-9-7-15(26-3)11-19(17)28-5)24-22(14(2)23(13)25)18-10-8-16(27-4)12-20(18)29-6/h7-14,21-22,24H,1-6H3/t13-,14+,21-,22+
SMILES: CCC[C@@H]1[C@@]2([C@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CN=C5C=CC(=CC5=C4)F)C)C)NC(=O)O2)C
InChI: InChI=1S/C43H59F2N3O10/c1-11-13-32-43(8)35(47-40(53)58-43)25(4)33(49)23(2)21-41(6,54-17-12-14-27-19-28-20-29(44)15-16-30(28)46-22-27)37(26(5)36(51)42(7,45)39(52)56-32)57-38-34(50)31(48(9)10)18-24(3)55-38/h12,14-16,19-20,22-26,31-32,34-35,37-38,50H,11,13,17-18,21H2,1-10H3,(H,47,53)/b14-12+/t23-,24-,25+,26+,31+,32-,34-,35+,37-,38+,41-,42+,43-/m1/s1
SMILES: CC1=C(SC(=C1C(=O)N)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C
InChI: InChI=1S/C15H20N2O4S/c1-7-8(2)22-14(11(7)12(16)18)17-13(19)9-5-3-4-6-10(9)15(20)21/h9-10H,3-6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O
InChI: InChI=1S/C17H19N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h5-10,13-14H,1-4H2,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m1/s1
SMILES: CC(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C31H34O7/c1-3-22(2)36-31-29(38-30(33)25-17-11-6-12-18-25)28(35-20-24-15-9-5-10-16-24)27(32)26(37-31)21-34-19-23-13-7-4-8-14-23/h3-18,22,26-29,31-32H,1,19-21H2,2H3/t22?,26-,27-,28+,29-,31-/m1/s1
SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O[C@@H]3[C@@H]4C([C@@H]5[C@H](C3OC(O4)O5)OS(=O)(=O)C[C@@]67CC[C@@H](C6(C)C)CC7=O)O)C
InChI: InChI=1S/C27H38O12S2/c1-24(2)13-5-7-26(24,15(28)9-13)11-40(31,32)38-21-18-17(30)19-22(20(21)37-23(35-18)36-19)39-41(33,34)12-27-8-6-14(10-16(27)29)25(27,3)4/h13-14,17-23,30H,5-12H2,1-4H3/t13-,14-,17?,18-,19+,20?,21-,22-,23?,26-,27-/m1/s1
SMILES: CC1(O[C@H]2/C=C\CCC(=O)[C@@H]([C@H]2O1)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C17H30O4Si/c1-16(2,3)22(6,7)21-14-12(18)10-8-9-11-13-15(14)20-17(4,5)19-13/h9,11,13-15H,8,10H2,1-7H3/b11-9-/t13-,14-,15-/m0/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]([C@@H]4N2C(=O)CN4C)OC(O3)(C)C)C
InChI: InChI=1S/C15H24N2O5/c1-14(2)19-7-8-10(20-14)11-12(22-15(3,4)21-11)13-16(5)6-9(18)17(8)13/h8,10-13H,6-7H2,1-5H3/t8-,10-,11+,12+,13+/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)OC
InChI: InChI=1S/C17H23NO3/c1-20-14-5-6-15(16(10-14)21-2)18-17(19)9-13-8-11-3-4-12(13)7-11/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,18,19)/t11-,12+,13-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=C(C=CC=C4Cl)Cl)N5N2CCC5
InChI: InChI=1S/C21H19Cl2N3O2/c1-12-6-8-13(9-7-12)17-16-19(25-11-3-10-24(17)25)21(28)26(20(16)27)18-14(22)4-2-5-15(18)23/h2,4-9,16-17,19H,3,10-11H2,1H3/t16-,17-,19-/m0/s1
SMILES: CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Br)CN(CCNCCS)CCS
InChI: InChI=1S/C21H34BrN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18?,19-,20+,21?/m1/s1
SMILES: C1CCC(CC1)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(CC4=CC=CC=C4I)C#N)O)OCC5=CC=CC=C5
InChI: InChI=1S/C28H32INO6/c29-22-14-8-7-11-20(22)15-28(18-30)33-17-23-25(36-28)24(31)26(32-16-19-9-3-1-4-10-19)27(35-23)34-21-12-5-2-6-13-21/h1,3-4,7-11,14,21,23-27,31H,2,5-6,12-13,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1
SMILES: C/C=C/[C@H]1[C@H](C(=O)N1CC2=CC=CC=C2Br)OC3=CC=CC=C3
InChI: InChI=1S/C19H18BrNO2/c1-2-8-17-18(23-15-10-4-3-5-11-15)19(22)21(17)13-14-9-6-7-12-16(14)20/h2-12,17-18H,13H2,1H3/b8-2+/t17-,18+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]([C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)OCC(Cl)(Cl)Cl)NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C51H66Cl6N2O12/c1-3-4-5-6-7-8-9-10-11-12-22-29-41(60)58-42(46(61)66-32-39-27-20-15-21-28-39)36(2)69-47-43(59-48(62)67-34-50(52,53)54)45(71-49(63)68-35-51(55,56)57)44(65-31-38-25-18-14-19-26-38)40(70-47)33-64-30-37-23-16-13-17-24-37/h13-21,23-28,36,40,42-45,47H,3-12,22,29-35H2,1-2H3,(H,58,60)(H,59,62)/t36-,40+,42-,43+,44+,45+,47+/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=C4CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CSC7=CC=CC=C7C(=O)O
InChI: InChI=1S/C46H42N2O7S/c1-30-41(29-56-42-14-8-7-13-40(42)44(50)51)54-45(55-43(30)33-17-15-31(28-49)16-18-33)34-21-19-32(20-22-34)39-12-6-5-9-35(39)27-47-46(52)48-36-23-25-38(26-24-36)53-37-10-3-2-4-11-37/h2-26,30,41,43,45,49H,27-29H2,1H3,(H,50,51)(H2,47,48,52)/t30-,41+,43+,45+/m1/s1
SMILES: C=CCN1C2[C@]3([C@]4(C5=C(C2)C=CC(=C5O[C@@H]4/C(=N/N=C\6/[C@H]7OC8=C(C=CC9=C8[C@]72[C@](C(C9)N(CC2)CC=C)(CC6)O)O)/CC3)O)CC1)O
InChI: InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23+,40-24+/t27?,28?,33-,34-,35+,36+,37-,38-/m1/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)NCC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C43H73NO5Si2/c1-15-31(3)41(46)47-38-26-30(2)25-34-22-21-32(4)37(40(34)38)24-23-35(48-50(11,12)42(5,6)7)27-36(49-51(13,14)43(8,9)10)28-39(45)44-29-33-19-17-16-18-20-33/h16-22,25,30-32,35-38,40H,15,23-24,26-29H2,1-14H3,(H,44,45)/t30-,31-,32-,35+,36+,37-,38-,40-/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)COC6=CC=C(C=C6)CC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI: InChI=1S/C58H77N7O11/c1-56(2,3)64-53(70)47-31-39-20-13-14-21-40(39)33-65(47)34-48(74-50(67)35-73-41-26-23-37(24-27-41)30-46(54(71)75-57(4,5)6)63-55(72)76-58(7,8)9)44(29-36-17-11-10-12-18-36)61-52(69)45(32-49(59)66)62-51(68)43-28-25-38-19-15-16-22-42(38)60-43/h10-12,15-19,22-28,39-40,44-48H,13-14,20-21,29-35H2,1-9H3,(H2,59,66)(H,61,69)(H,62,68)(H,63,72)(H,64,70)/t39-,40+,44-,45-,46?,47-,48+/m0/s1
SMILES: C1=CN2C=NC3=C(C2=N1)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P+](=O)O[P+](=O)O[P+](=O)O[P+](=O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=NC7=C6N=CN8C7=NC=C8)O)O)O)O
InChI: InChI=1S/C24H24N10O15P4/c35-15-11(45-23(17(15)37)33-9-27-13-19-25-1-3-31(19)7-29-21(13)33)5-43-50(39)47-52(41)49-53(42)48-51(40)44-6-12-16(36)18(38)24(46-12)34-10-28-14-20-26-2-4-32(20)8-30-22(14)34/h1-4,7-12,15-18,23-24,35-38H,5-6H2/q+4/t11-,12+,15-,16+,17-,18+,23-,24+
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2C(=O)[C@](NC2=O)(C)C3=CC=C(C=C3)C
InChI: InChI=1S/C20H27N3O3/c1-13-8-10-15(11-9-13)20(3)18(25)23(19(26)22-20)12-17(24)21-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,24)(H,22,26)/t14-,16+,20-/m0/s1
SMILES: C1=CC=C2[C@H]3[C@@H]4[C@H]([C@H](N3C=CC2=C1)C#N)C(=O)N(C4=O)C5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C22H14F3N3O2/c23-22(24,25)13-5-3-6-14(10-13)28-20(29)17-16(11-26)27-9-8-12-4-1-2-7-15(12)19(27)18(17)21(28)30/h1-10,16-19H/t16-,17+,18+,19+/m1/s1
SMILES: CN1C2=C(C=C(C=C2)[C@H]3C4=CC(=C(C=C4[C@H]5CCCC[C@H]5O3)OC)OC)C6=CC=CC=C61
InChI: InChI=1S/C28H29NO3/c1-29-23-10-6-4-8-18(23)21-14-17(12-13-24(21)29)28-22-16-27(31-3)26(30-2)15-20(22)19-9-5-7-11-25(19)32-28/h4,6,8,10,12-16,19,25,28H,5,7,9,11H2,1-3H3/t19-,25-,28+/m1/s1
SMILES: CC1=CC(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]2C5=CC=C(C6=CC=CC=C56)O)C
InChI: InChI=1S/C27H25N3O5/c1-14-12-22(32)27(2)19(24(14)33)13-20-18(10-11-29-25(34)28(3)26(35)30(20)29)23(27)17-8-9-21(31)16-7-5-4-6-15(16)17/h4-10,12,19-20,23,31H,11,13H2,1-3H3/t19-,20+,23-,27-/m0/s1
SMILES: C[C@@H]1[C@H]([C@H]2[C@@H]1C(=O)C(=C(C2=O)C)OC)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C18H18O5/c1-8-13(10-4-5-11-12(6-10)23-7-22-11)15-14(8)17(20)18(21-3)9(2)16(15)19/h4-6,8,13-15H,7H2,1-3H3/t8-,13+,14-,15+/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]([C@@]2(C1=O)Cl)C6=CC=CC(=C6O)CC=C)Cl
InChI: InChI=1S/C28H24Cl2N4O5/c1-3-8-16-9-7-12-19(22(16)35)21-18-13-14-32-25(38)33(17-10-5-4-6-11-17)26(39)34(32)20(18)15-27(29)23(36)31(2)24(37)28(21,27)30/h3-7,9-13,20-21,35H,1,8,14-15H2,2H3/t20-,21-,27-,28+/m1/s1
SMILES: C1C[C@@H]2C=C[C@H]1[C@@H]([C@H]2C(=O)[O-])C(=O)NCCC3=CC=CC=C3
InChI: InChI=1S/C18H21NO3/c20-17(19-11-10-12-4-2-1-3-5-12)15-13-6-8-14(9-7-13)16(15)18(21)22/h1-6,8,13-16H,7,9-11H2,(H,19,20)(H,21,22)/p-1/t13-,14+,15+,16+/m1/s1
SMILES: CC1(OC[C@H]([C@H](O1)CCC2=CC(=CC=C2)NC(=O)C3=CC(=CC=C3)C(=O)OC)C(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C31H33NO7/c1-31(2)38-20-26(30(35)37-19-22-9-5-4-6-10-22)27(39-31)16-15-21-11-7-14-25(17-21)32-28(33)23-12-8-13-24(18-23)29(34)36-3/h4-14,17-18,26-27H,15-16,19-20H2,1-3H3,(H,32,33)/t26-,27-/m1/s1
SMILES: CC(C)OP(=O)(C[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)OC(C)C
InChI: InChI=1S/C41H51O8P/c1-30(2)48-50(43,49-31(3)4)29-36-37(42)39(45-26-33-19-11-6-12-20-33)41(47-28-35-23-15-8-16-24-35)40(46-27-34-21-13-7-14-22-34)38(36)44-25-32-17-9-5-10-18-32/h5-24,30-31,36-42H,25-29H2,1-4H3/t36-,37-,38+,39+,40-,41-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCCC/C=C/[C@@H]3C[C@@H]([C@@H]4[C@H]5[C@@H](CC=C4O3)C(=O)N(C5=O)CC6=CC=CC=C6)O
InChI: InChI=1S/C39H45NO5Si/c1-39(2,3)46(30-19-11-5-12-20-30,31-21-13-6-14-22-31)44-25-15-7-10-18-29-26-33(41)36-34(45-29)24-23-32-35(36)38(43)40(37(32)42)27-28-16-8-4-9-17-28/h4-6,8-14,16-22,24,29,32-33,35-36,41H,7,15,23,25-27H2,1-3H3/b18-10+/t29-,32-,33+,35-,36+/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)CCC(=O)O)C)C
InChI: InChI=1S/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,23-,24+,25-/m1/s1
SMILES: C=C1[C@@H]([C@@H](NC(=S)N1)C2=CC=CC=C2OCC(=O)N)C(=O)NCC3=CC=CC=C3
InChI: InChI=1S/C21H22N4O3S/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(29)24-13)15-9-5-6-10-16(15)28-12-17(22)26/h2-10,18-19H,1,11-12H2,(H2,22,26)(H,23,27)(H2,24,25,29)/t18-,19-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2NC(=S)NC3=CC=C(C=C3)OC4=CC=CC=C4
InChI: InChI=1S/C20H22N2OS/c24-20(22-19-13-14-6-7-15(19)12-14)21-16-8-10-18(11-9-16)23-17-4-2-1-3-5-17/h1-5,8-11,14-15,19H,6-7,12-13H2,(H2,21,22,24)/t14-,15+,19+/m0/s1
SMILES: C[N+](C)(C)C1=CC2=C(C=C1)[C@H]3C[C@@H]2[C@H]4[C@@H]3[C@H]5CC[C@@H]4C(=C)C5=C
InChI: InChI=1S/C22H28N/c1-12-13(2)16-9-8-15(12)21-19-11-20(22(16)21)18-10-14(23(3,4)5)6-7-17(18)19/h6-7,10,15-16,19-22H,1-2,8-9,11H2,3-5H3/q+1/t15-,16+,19+,20-,21+,22-/m0/s1
SMILES: CC[NH+](CC)CC.CC1(O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[N+]4=C(C5=C(N=C4)N(C=N5)[C@H]6[C@H]7[C@@H]([C@H](O6)COP(=O)(OP(=O)(OC3)[O-])[O-])OC(O7)(C)C)N)C
InChI: InChI=1S/C22H31N5O12P2.C6H15N/c1-21(2)35-14-10-5-11(15(14)36-21)26-9-25-19-13(18(26)23)24-8-27(19)20-17-16(37-22(3,4)38-17)12(34-20)7-33-41(30,31)39-40(28,29)32-6-10;1-4-7(5-2)6-3/h8-12,14-17,20,23H,5-7H2,1-4H3,(H2,28,29,30,31);4-6H2,1-3H3/t10-,11-,12-,14-,15+,16-,17-,20-;/m1./s1
SMILES: CCCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C
InChI: InChI=1S/C21H28N4O3S/c1-3-12-25-19(27)15-9-5-7-11-17(15)23-21(25)29-13-18(26)24-20(28)22-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H2,22,24,26,28)/t14-,16+/m1/s1
SMILES: C[C@H](CC(CC(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21-,22?,23-,24+,25+,27-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N([C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H46N2O17S/c1-18(36)46-17-24-27(47-19(2)37)28(48-20(3)38)29(49-21(4)39)30(50-24)34(53(44,45)25-14-12-11-13-22(25)35(42)43)23(31(41)52-33(8,9)10)15-16-26(40)51-32(5,6)7/h11-14,23-24,27-30H,15-17H2,1-10H3/t23-,24+,27+,28-,29+,30+/m0/s1
SMILES: CN1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CO3
InChI: InChI=1S/C17H15N5O/c1-22-5-4-11-12(7-18)16(21)17(9-19,10-20)15(13(11)8-22)14-3-2-6-23-14/h2-4,6,12-13,15,21H,5,8H2,1H3/t12?,13-,15-/m1/s1
SMILES: CN(CC1=CC=CC=C1)C(=O)COC(=O)[C@H]2CCCC[C@H]2C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C24H26N2O3S/c1-26(15-17-9-3-2-4-10-17)22(27)16-29-24(28)19-12-6-5-11-18(19)23-25-20-13-7-8-14-21(20)30-23/h2-4,7-10,13-14,18-19H,5-6,11-12,15-16H2,1H3/t18-,19+/m1/s1
SMILES: CCNC(=O)C1=CN=NN1C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
InChI: InChI=1S/C11H19N5O4/c1-2-12-11(20)8-3-13-15-16(8)4-6-9(18)10(19)7(5-17)14-6/h3,6-7,9-10,14,17-19H,2,4-5H2,1H3,(H,12,20)/t6-,7-,9-,10-/m1/s1
SMILES: C[C@@]1(CC[C@@H]2[C@H](CC[C@@]([C@@H](O2)C/C=C/CO)(C)O[Si](C)(C)C)O[C@@H]1CCC3COC(O3)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C29H56O7Si2/c1-27(2)31-21-22(34-27)14-15-26-29(4,36-38(8,9)10)19-17-23-24(33-26)16-18-28(3,35-37(5,6)7)25(32-23)13-11-12-20-30/h11-12,22-26,30H,13-21H2,1-10H3/b12-11+/t22?,23-,24+,25+,26-,28-,29+/m1/s1
SMILES: CCOC1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2C=CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C20H20ClNO/c1-2-23-13-10-11-19-17(12-13)14-7-5-8-15(14)20(22-19)16-6-3-4-9-18(16)21/h3-7,9-12,14-15,20,22H,2,8H2,1H3/t14-,15-,20-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)C1=CC=C(C=C1)NC(=O)C)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-13(2)19(26)15-8-10-16(11-9-15)23-14(3)25/h8-13,17-18H,4-7H2,1-3H3,(H,23,25)/t12-,13+,17-,18+/m0/s1
SMILES: C[C@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)OC4=CC=CC=C4
InChI: InChI=1S/C20H24ClN6O7P/c1-11(19(29)31-2)26-35(30,34-12-6-4-3-5-7-12)32-9-14-13(28)8-15(33-14)27-10-23-16-17(22)24-20(21)25-18(16)27/h3-7,10-11,13-15,28H,8-9H2,1-2H3,(H,26,30)(H2,22,24,25)/t11-,13+,14-,15-,35?/m1/s1
SMILES: CC(C)(C)OC(=O)CNC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C41H48N2O8/c1-41(2,3)51-35(44)24-42-40(45)43-39-38(49-28-33-22-14-7-15-23-33)37(48-27-32-20-12-6-13-21-32)36(47-26-31-18-10-5-11-19-31)34(50-39)29-46-25-30-16-8-4-9-17-30/h4-23,34,36-39H,24-29H2,1-3H3,(H2,42,43,45)/t34-,36-,37+,38-,39-/m1/s1
SMILES: CNC(=S)[C@]1(CCCC[C@@H]1CCNC(=NC)NS(=O)(=O)C2=CC=CC=C2)C3=CN=CC=C3
InChI: InChI=1S/C23H31N5O2S2/c1-24-21(31)23(19-10-8-15-26-17-19)14-7-6-9-18(23)13-16-27-22(25-2)28-32(29,30)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18H,6-7,9,13-14,16H2,1-2H3,(H,24,31)(H2,25,27,28)/t18-,23+/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCCC[C@@]3(CC[NH+]2CC4=CC=CC=C4Cl)O
InChI: InChI=1S/C26H35ClN2O/c1-3-28(4-2)22-14-12-20(13-15-22)25-23-10-7-8-16-26(23,30)17-18-29(25)19-21-9-5-6-11-24(21)27/h5-6,9,11-15,23,25,30H,3-4,7-8,10,16-19H2,1-2H3/p+1/t23-,25+,26-/m0/s1
SMILES: COC1=CC(=O)O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C11H16O9/c1-17-4-2-6(13)19-10(4)20-11-9(16)8(15)7(14)5(3-12)18-11/h2,5,7-12,14-16H,3H2,1H3/t5-,7-,8+,9-,10-,11+/m1/s1
SMILES: C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI: InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
SMILES: CCC(C)C(=O)O[C@H]1C[C@@H](CC2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
InChI: InChI=1S/C23H38O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,13-20,22,24-26H,4,7-12H2,1-3H3,(H,27,28)/t13?,14-,15?,16+,17+,18+,19-,20-,22-/m0/s1
SMILES: CC1=C(C2=CC=CC=C2N1C(=O)OC(C)(C)C)[C@H]3CCCO[C@H]4[C@@H]3CCO4
InChI: InChI=1S/C22H29NO4/c1-14-19(15-9-7-12-25-20-16(15)11-13-26-20)17-8-5-6-10-18(17)23(14)21(24)27-22(2,3)4/h5-6,8,10,15-16,20H,7,9,11-13H2,1-4H3/t15-,16+,20+/m0/s1
SMILES: CCCCCCCCC[C@H](CC(=O)OC)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C42H56O9/c1-4-5-6-7-8-9-19-26-36(27-38(44)45-3)50-42-41(49-30-35-24-17-12-18-25-35)40(48-29-34-22-15-11-16-23-34)39(37(51-42)31-46-32(2)43)47-28-33-20-13-10-14-21-33/h10-18,20-25,36-37,39-42H,4-9,19,26-31H2,1-3H3/t36-,37-,39+,40+,41-,42+/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCOCC5=CC=CC=C5)OCC=C
InChI: InChI=1S/C58H89N3O12/c1-6-8-9-10-11-12-13-14-15-21-30-59-55(65)71-46-28-29-51-49(41-46)53-47(27-20-23-33-63)45(26-19-22-32-62)40-48-50(60-73-57(3,4)5)42-52(58(72-51,54(48)53)70-35-7-2)61(31-36-67-37-34-64)56(66)69-39-38-68-43-44-24-17-16-18-25-44/h7,16-18,24-25,28-29,40-41,45,47,52-54,62-64H,2,6,8-15,19-23,26-27,30-39,42-43H2,1,3-5H3,(H,59,65)/t45-,47+,52-,53+,54+,58+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C[NH+]2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3Cl
InChI: InChI=1S/C22H33ClN4O2/c1-16-6-5-9-19(17(16)2)24-21(28)14-26-10-12-27(13-11-26)15-22(29)25-20-8-4-3-7-18(20)23/h3-4,7-8,16-17,19H,5-6,9-15H2,1-2H3,(H,24,28)(H,25,29)/p+2/t16-,17+,19+/m0/s1
SMILES: CCOC(=O)C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4[C@@]([C@H]3CC[C@@]2([C@H]1O)C)(C=CC(=O)N4C)C
InChI: InChI=1S/C23H35NO4/c1-5-28-20(26)13-14-12-17-15-6-7-18-22(2,11-9-19(25)24(18)4)16(15)8-10-23(17,3)21(14)27/h9,11,14-18,21,27H,5-8,10,12-13H2,1-4H3/t14-,15+,16-,17-,18+,21-,22+,23-/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@H]4[C@@H]3CC[C@]4(C#CC5=CC=CC=C5)O)O
InChI: InChI=1S/C26H34O2/c1-25-14-12-20(27)17-19(25)7-8-21-22-13-16-26(28,24(22)10-9-23(21)25)15-11-18-5-3-2-4-6-18/h2-6,19-24,27-28H,7-10,12-14,16-17H2,1H3/t19-,20+,21-,22+,23-,24+,25-,26-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4F
InChI: InChI=1S/C19H25FN2O3S/c20-17-3-1-2-4-18(17)26(24,25)22-9-7-21(8-10-22)19(23)13-16-12-14-5-6-15(16)11-14/h1-4,14-16H,5-13H2/t14-,15+,16-/m0/s1