EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CC=C3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C
InChI: InChI=1S/C24H30O5/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h7-9,11,16,18,20,25H,5-6,10,12-13H2,1-4H3/t16-,18+,20-,22+,23+,24-/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@@H](C1)NC3=C(C2(C)C)C=C(C=C3)C(=O)NCCC(=O)O
InChI: InChI=1S/C20H28N2O3/c1-12-4-6-14-17(10-12)22-16-7-5-13(11-15(16)20(14,2)3)19(25)21-9-8-18(23)24/h5,7,11-12,14,17,22H,4,6,8-10H2,1-3H3,(H,21,25)(H,23,24)/t12-,14-,17+/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C2=NC3=C(S2)C=CC(=C3)Cl)C(=O)O
InChI: InChI=1S/C14H14ClNO2S/c15-8-5-6-12-11(7-8)16-13(19-12)9-3-1-2-4-10(9)14(17)18/h5-7,9-10H,1-4H2,(H,17,18)/t9-,10+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC3=C(NC=N3)C(=O)N)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H25N3O9/c31-25(34)22-26(33-17-32-22)42-30-24(41-29(37)20-14-8-3-9-15-20)23(40-28(36)19-12-6-2-7-13-19)21(39-30)16-38-27(35)18-10-4-1-5-11-18/h1-15,17,21,23-24,30H,16H2,(H2,31,34)(H,32,33)/t21-,23-,24+,30-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3(CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OC(=O)OC)C
InChI: InChI=1S/C26H36O8/c1-15-12-20-19-7-6-17-13-18(28)8-9-23(17,3)25(19,34-22(30)32-5)11-10-24(20,4)26(15,31)21(29)14-33-16(2)27/h13,15,19-20,31H,6-12,14H2,1-5H3/t15-,19-,20-,23-,24-,25+,26-/m0/s1
SMILES: CC(=C)[C@H]1C/C(=C\2/CC[C@H]([C@H]2CC3(C1)SCCS3)OC(=O)C(C)(C)C)/O
InChI: InChI=1S/C21H32O3S2/c1-13(2)14-10-17(22)15-6-7-18(24-19(23)20(3,4)5)16(15)12-21(11-14)25-8-9-26-21/h14,16,18,22H,1,6-12H2,2-5H3/b17-15+/t14-,16-,18+/m0/s1
SMILES: C[C@H]1CC2=CC(=O)CC[C@@]2(C3C1C4CC[C@]([C@]4(CC3)C)(C(F)(F)F)O)C
InChI: InChI=1S/C21H29F3O2/c1-12-10-13-11-14(25)4-7-18(13,2)15-5-8-19(3)16(17(12)15)6-9-20(19,26)21(22,23)24/h11-12,15-17,26H,4-10H2,1-3H3/t12-,15?,16?,17?,18-,19-,20-/m0/s1
SMILES: C[C@@H]1C[C@]2([C@@H](CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C)C[C@]15CS5)C
InChI: InChI=1S/C21H32OS/c1-13-10-20(3)14(11-21(13)12-23-21)4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20/h13-17H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,19+,20+,21+/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)O)N1[C@@H]2[C@@H](NC(=O)N2)NC1=O
InChI: InChI=1S/C10H16N4O4/c1-3-4(2)5(8(15)16)14-7-6(12-10(14)18)11-9(17)13-7/h4-7H,3H2,1-2H3,(H,12,18)(H,15,16)(H2,11,13,17)/t4-,5-,6-,7+/m0/s1
SMILES: C[C@@]1(CC=CC(=O)O[C@@H]1CCCOCC2=C(C=C(C=C2Cl)Cl)Cl)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H33Cl3O4Si/c1-22(2,3)31(5,6)30-23(4)11-7-10-21(27)29-20(23)9-8-12-28-15-17-18(25)13-16(24)14-19(17)26/h7,10,13-14,20H,8-9,11-12,15H2,1-6H3/t20-,23+/m1/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)NC45CC6CC(C4)CC(C6)C5)CN7CCC[C@H]7C(=O)OC(C)(C)C
InChI: InChI=1S/C39H53N3O6/c1-24-33(22-42-14-6-9-32(42)35(44)48-38(2,3)4)46-36(47-34(24)29-12-10-25(23-43)11-13-29)30-7-5-8-31(18-30)40-37(45)41-39-19-26-15-27(20-39)17-28(16-26)21-39/h5,7-8,10-13,18,24,26-28,32-34,36,43H,6,9,14-17,19-23H2,1-4H3,(H2,40,41,45)/t24-,26?,27?,28?,32-,33+,34+,36+,39?/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](NN2C(=NN=C2S1)C(F)(F)F)C3=CC=C(C=C3)OC
InChI: InChI=1S/C15H15F3N4O3S/c1-3-25-12(23)11-10(8-4-6-9(24-2)7-5-8)21-22-13(15(16,17)18)19-20-14(22)26-11/h4-7,10-11,21H,3H2,1-2H3/t10-,11+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)N2C[C@H](CC2=O)C(=O)NC3=C(C=CC(=C3)C(=O)OC)C
InChI: InChI=1S/C22H30N2O4/c1-13-6-5-7-19(15(13)3)24-12-17(11-20(24)25)21(26)23-18-10-16(22(27)28-4)9-8-14(18)2/h8-10,13,15,17,19H,5-7,11-12H2,1-4H3,(H,23,26)/t13-,15-,17-,19+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC(=O)C)Br)OC(=O)C
InChI: InChI=1S/C22H30BrNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16+,17-,18-,19-,20-,22+/m1/s1
SMILES: CCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC=O)/C[Si](C)(C)C
InChI: InChI=1S/C18H32O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12-13,15-16H,5-11,14H2,1-4H3/b17-12-/t15-,16-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)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)C7=CC8=CC=CC=C8C=C7
InChI: InChI=1S/C54H65N3O9/c1-3-27-57(52(60)41-24-23-38-18-8-9-19-39(38)32-41)48-35-46(56-66-49-22-12-15-31-62-49)44-33-40(20-10-13-28-58)43(21-11-14-29-59)50-45-34-42(64-53(61)55-36-37-16-6-5-7-17-37)25-26-47(45)65-54(48,51(44)50)63-30-4-2/h4-9,16-19,23-26,32-34,40,43,48-51,58-59H,2-3,10-15,20-22,27-31,35-36H2,1H3,(H,55,61)/t40-,43+,48-,49?,50+,51+,54+/m0/s1
SMILES: COC1=C(C=C2[C@@H]3[C@@H](CCCN3)[C@@H](C2=C1)C4=CC=C(C=C4)N)OC
InChI: InChI=1S/C20H24N2O2/c1-23-17-10-15-16(11-18(17)24-2)20-14(4-3-9-22-20)19(15)12-5-7-13(21)8-6-12/h5-8,10-11,14,19-20,22H,3-4,9,21H2,1-2H3/t14-,19-,20-/m0/s1
SMILES: CCCCCCC1=CC=C(C=C1)S(=O)(=O)[C@@H]2[C@@H]3CC[C@H]([C@@H]2NCC4=CC(=CC=C4)Br)N3.Br.Br
InChI: InChI=1S/C25H33BrN2O2S.2BrH/c1-2-3-4-5-7-18-10-12-21(13-11-18)31(29,30)25-23-15-14-22(28-23)24(25)27-17-19-8-6-9-20(26)16-19;;/h6,8-13,16,22-25,27-28H,2-5,7,14-15,17H2,1H3;2*1H/t22-,23+,24+,25-;;/m1../s1
SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C27H46O/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(28)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,20,22-25,28H,4-10,12-19H2,1-3H3/t20-,22-,23-,24-,25-,26+,27-/m0/s1
SMILES: CC#C[C@@]1(CC[C@@H]2[C@@H]1C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C6CCCCC6)O
InChI: InChI=1S/C33H41NO2/c1-3-18-33(36)19-17-28-29-15-11-23-20-26(35)14-16-27(23)32(29)30(21-31(28)33)22-9-12-25(13-10-22)34(2)24-7-5-4-6-8-24/h9-10,12-13,20,24,28-31,36H,4-8,11,14-17,19,21H2,1-2H3/t28-,29-,30+,31-,33-/m0/s1
SMILES: CCCN(C)C1=C(C=C(C=N1)C(=O)N[C@@H]2CCCC[C@H]2O)C3=CC=C(C=C3)F
InChI: InChI=1S/C22H28FN3O2/c1-3-12-26(2)21-18(15-8-10-17(23)11-9-15)13-16(14-24-21)22(28)25-19-6-4-5-7-20(19)27/h8-11,13-14,19-20,27H,3-7,12H2,1-2H3,(H,25,28)/t19-,20-/m1/s1
SMILES: CC(C)C[C@H]1C(=O)N2[C@@H](C[C@]3([C@@H]2NC4=CC=CC=C43)C56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)C(=O)N1
InChI: InChI=1S/C37H38N6O4/c1-20(2)16-26-32(46)42-28(30(44)38-26)18-36(22-12-6-8-14-24(22)40-34(36)42)37-19-29-31(45)39-27(17-21-10-4-3-5-11-21)33(47)43(29)35(37)41-25-15-9-7-13-23(25)37/h3-15,20,26-29,34-35,40-41H,16-19H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,28-,29-,34+,35+,36-,37?/m0/s1
SMILES: C[C@H](CCCC(C)COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+]
InChI: InChI=1S/C27H46O12S3.3Na/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3;;;/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/t17?,18-,20?,21-,22+,23+,24+,25+,26-,27+;;;/m1.../s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=N4)C(=O)NC6=CC=C(C=C6)Cl)C
InChI: InChI=1S/C28H23ClN4O3/c1-15-7-12-21(16(2)13-15)32-27(35)22-23(28(32)36)25(26(34)31-19-10-8-18(29)9-11-19)33-24(22)20-6-4-3-5-17(20)14-30-33/h3-14,22-25H,1-2H3,(H,31,34)/t22-,23-,24-,25+/m1/s1
SMILES: C1CC1C(=O)[C@@H]2[C@H](C([C@H]3N2C=C(C=C3)C#N)(C#N)C#N)C4=CC=CC=C4Cl
InChI: InChI=1S/C21H15ClN4O/c22-16-4-2-1-3-15(16)18-19(20(27)14-6-7-14)26-10-13(9-23)5-8-17(26)21(18,11-24)12-25/h1-5,8,10,14,17-19H,6-7H2/t17-,18+,19-/m0/s1
SMILES: C/C/1=C\CC/C(=C/[C@H]([C@@H](CC/C(=C/CC1)/C)C(C)C)O)/C
InChI: InChI=1S/C20H34O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h9-10,14-15,19-21H,6-8,11-13H2,1-5H3/b16-9+,17-10+,18-14+/t19-,20+/m0/s1
SMILES: CC[C@@H]1CCC2=C(C1)C=C(S2)C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C
InChI: InChI=1S/C20H29NO3S/c1-3-14-8-9-17-15(10-14)11-18(25-17)20(23)24-12-19(22)21-16-7-5-4-6-13(16)2/h11,13-14,16H,3-10,12H2,1-2H3,(H,21,22)/t13-,14+,16+/m0/s1
SMILES: CCC1=C(C(=CC=C1)CC)N2[C@@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)C
InChI: InChI=1S/C17H22N2O3S2/c1-4-12-7-6-8-13(5-2)16(12)19-14-9-24(21,22)10-15(14)23-17(19)18-11(3)20/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
SMILES: COC1([C@@]2(C[C@H]([C@]1(C(=O)[C@]2(CC=C)O)Br)C3=CC=CC=C3)Br)OC
InChI: InChI=1S/C18H20Br2O4/c1-4-10-15(22)14(21)17(20)13(12-8-6-5-7-9-12)11-16(15,19)18(17,23-2)24-3/h4-9,13,22H,1,10-11H2,2-3H3/t13-,15-,16-,17+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@@]23CN(C(=O)O3)CC4=CC=C(C=C4)OC(F)(F)F)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=CC=C6C7=CC=CC=C7)C
InChI: InChI=1S/C44H44F3NO5/c1-29-9-8-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-15-19-34(20-16-30)52-44(45,46)47)36-21-17-31(25-33(49)18-14-29)26-38(36)40(50)37-13-7-6-12-35(37)32-10-4-3-5-11-32/h3-7,9-13,15-17,19-21,26,33,39,49H,8,14,18,22-25,27-28H2,1-2H3/t33-,39-,42-,43+/m0/s1
SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC[C@@H]3CCC4=C(C3)C=CC(=C4)O
InChI: InChI=1S/C29H42N2O2/c1-20(2)28(30-17-22-8-9-24-15-27(33)11-10-23(24)14-22)19-31-13-12-29(4,21(3)18-31)25-6-5-7-26(32)16-25/h5-7,10-11,15-16,20-22,28,30,32-33H,8-9,12-14,17-19H2,1-4H3/t21-,22+,28+,29+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C
InChI: InChI=1S/C19H24N2O3/c1-12-7-8-14(11-13(12)2)20-17(22)9-10-21-18(23)15-5-3-4-6-16(15)19(21)24/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,20,22)/t15-,16-/m0/s1
SMILES: C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O)O
InChI: InChI=1S/C16H12O7/c17-7-4-8-13(11(20)5-7)16(23)15(22)12(14(8)21)6-1-2-9(18)10(19)3-6/h1-5,12,15,17-20,22H/t12-,15-/m1/s1
SMILES: CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)OC(=O)[C@@](C4=CC=CC=C4)(C(F)(F)F)OC)C(=O)OC)O
InChI: InChI=1S/C26H21F3O8/c1-14-12-17(30)20-18(13-14)37-24(22(32)34-2)16(21(20)31)10-7-11-19(24)36-23(33)25(35-3,26(27,28)29)15-8-5-4-6-9-15/h4-13,19,30H,1-3H3/t19-,24+,25+/m1/s1
SMILES: C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34
InChI: InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
SMILES: CCC1=CN(N=C1)[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)N5CC[C@@H](C5)NC(=O)NCC6=CC=CC=N6)NCC(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C40H45N11O3/c1-2-26-20-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(27-11-5-3-6-12-27)28-13-7-4-8-14-28)47-39(48-38(34)50)49-18-16-30(24-49)46-40(54)43-21-29-15-9-10-17-41-29/h3-15,17,20,23,25,30-33,35-36,52-53H,2,16,18-19,21-22,24H2,1H3,(H,42,47,48)(H2,43,46,54)/t30-,32+,33-,35-,36+/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)OCC=C)CCCCO)CCCCO)OCC=C)N(C)S(=O)(=O)C5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C41H55N3O9S/c1-6-23-50-31-17-20-37-35(26-31)39-33(14-10-12-22-46)29(13-9-11-21-45)25-34-36(43-52-8-3)27-38(41(53-37,40(34)39)51-24-7-2)44(5)54(48,49)32-18-15-30(16-19-32)42-28(4)47/h6-7,15-20,25-26,29,33,38-40,45-46H,1-2,8-14,21-24,27H2,3-5H3,(H,42,47)/t29-,33+,38-,39+,40+,41+/m0/s1
SMILES: C1CCC2=C3C([C@H]4[C@@H]([C@@H]2C1)C(=O)N(C4=O)C5=CC=CC=C5)N(C6=CC=CC=C63)C7=CC=CC=C7
InChI: InChI=1S/C30H26N2O2/c33-29-26-22-16-8-7-15-21(22)25-23-17-9-10-18-24(23)31(19-11-3-1-4-12-19)28(25)27(26)30(34)32(29)20-13-5-2-6-14-20/h1-6,9-14,17-18,22,26-28H,7-8,15-16H2/t22-,26-,27-,28?/m1/s1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O[C@H](O1)C7=CC=CC=C7
InChI: InChI=1S/C42H42O6/c1-6-16-31(17-7-1)26-43-37-36-30-47-42(35-24-14-5-15-25-35)48-38(36)40(45-28-33-20-10-3-11-21-33)41(46-29-34-22-12-4-13-23-34)39(37)44-27-32-18-8-2-9-19-32/h1-25,36-42H,26-30H2/t36-,37-,38+,39+,40-,41-,42+/m1/s1
SMILES: CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(N(C4=CC=CC2=C34)CCC)Br)NC(=O)N(CC)CC
InChI: InChI=1S/C25H37BrN4O/c1-5-12-29-16-17(27-25(31)28(7-3)8-4)14-19-18-10-9-11-21-23(18)20(15-22(19)29)24(26)30(21)13-6-2/h9-11,17,19,22H,5-8,12-16H2,1-4H3,(H,27,31)/t17-,19+,22+/m0/s1
SMILES: C1CN(C[C@@H]1O)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NCC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H32N6O5/c35-15-21-23(37)24(38)27(39-21)34-16-30-22-25(31-28(32-26(22)34)33-12-11-19(36)14-33)29-13-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-21,23-24,27,35-38H,11-15H2,(H,29,31,32)/t19-,21-,23-,24-,27-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC4=CC=CC=C43)C[C@@H](CO)O)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(C=C6)C7=CC=CC=C7)C
InChI: InChI=1S/C49H55NO5/c1-34-10-9-26-48(2)46(25-27-49(48,55)33-50(31-42(53)32-51)30-40-15-8-14-38-13-6-7-16-43(38)40)44-24-18-35(28-41(52)23-17-34)29-45(44)47(54)39-21-19-37(20-22-39)36-11-4-3-5-12-36/h3-8,10-16,18-22,24,29,41-42,46,51-53,55H,9,17,23,25-28,30-33H2,1-2H3/t41-,42-,46-,48-,49+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC[C@@H](CO[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)C)O
InChI: InChI=1S/C24H33NO2/c1-18-12-14-21(15-13-18)24(20-9-4-3-5-10-20)27-17-22(26)16-25-23-11-7-6-8-19(23)2/h3-5,9-10,12-15,19,22-26H,6-8,11,16-17H2,1-2H3/t19-,22-,23+,24-/m0/s1
SMILES: C[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O
InChI: InChI=1S/C20H26O6/c1-10-11-4-5-12-18-7-3-6-17(2,8-21)13(18)16(24)20(25,26-9-18)19(12,14(10)22)15(11)23/h8,11-13,15-16,23-25H,1,3-7,9H2,2H3/t11-,12-,13+,15+,16-,17+,18+,19-,20-/m0/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=C(C=CC(=C5)Br)O)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C33H26BrN3O5/c1-35-31(41)36-15-14-22-26(37(36)32(35)42)18-25-30(40)23(19-8-4-2-5-9-19)17-28(39)33(25,20-10-6-3-7-11-20)29(22)24-16-21(34)12-13-27(24)38/h2-14,16-17,25-26,29,38H,15,18H2,1H3/t25-,26+,29+,33-/m0/s1
SMILES: C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15+,16-/m0/s1
SMILES: CC(C)N1[C@@H]([C@@H](C1=O)N2C(=O)C3=CC=CC=C3C2=O)C(C)(C)CBr
InChI: InChI=1S/C18H21BrN2O3/c1-10(2)20-14(18(3,4)9-19)13(17(20)24)21-15(22)11-7-5-6-8-12(11)16(21)23/h5-8,10,13-14H,9H2,1-4H3/t13-,14-/m0/s1
SMILES: CCC(C1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)O
InChI: InChI=1S/C13H17N5O3/c1-2-8(19)6-3-7(11(21)10(6)20)18-5-17-9-12(14)15-4-16-13(9)18/h3-5,7-8,10-11,19-21H,2H2,1H3,(H2,14,15,16)/t7-,8?,10-,11+/m1/s1
SMILES: CC1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)C
InChI: InChI=1S/C16H22O6/c1-16(2)20-9-11-14(22-16)12(17)13(18)15(21-11)19-8-10-6-4-3-5-7-10/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13-,14+,15-/m1/s1
SMILES: COC1=CC=C(C=C1)O[C@@H]2[C@H](N(C2=O)C3=CC=CC=C3)C=O
InChI: InChI=1S/C17H15NO4/c1-21-13-7-9-14(10-8-13)22-16-15(11-19)18(17(16)20)12-5-3-2-4-6-12/h2-11,15-16H,1H3/t15-,16-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCN=[N+]=[N-])C(=O)O)N=C(N)N
InChI: InChI=1S/C14H23N7O7/c1-6(23)19-10-7(20-14(15)16)4-9(13(25)26)28-12(10)11(8(24)5-22)27-3-2-18-21-17/h4,7-8,10-12,22,24H,2-3,5H2,1H3,(H,19,23)(H,25,26)(H4,15,16,20)/t7-,8+,10+,11+,12+/m0/s1
SMILES: CNC1=NC(=CS1)C2=CC(=CC=C2)NC(=O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C20H19N3OS/c1-21-20-23-18(12-25-20)14-8-5-9-15(10-14)22-19(24)17-11-16(17)13-6-3-2-4-7-13/h2-10,12,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t16-,17+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)COC(=O)C(C)(C)C)OC(=O)C)C
InChI: InChI=1S/C34H52O8/c1-20(9-14-30(37)39-8)26-12-13-27-25-11-10-23-17-24(41-21(2)35)15-16-34(23,19-40-31(38)32(4,5)6)28(25)18-29(33(26,27)7)42-22(3)36/h10-11,20,23-29H,9,12-19H2,1-8H3/t20-,23-,24-,25+,26-,27+,28+,29+,33-,34-/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]([C@@H](C3=C2)N=[N+]=[N-])OS(=O)(=O)C)OC
InChI: InChI=1S/C14H14N4O6S/c1-6-12(19)11-7(13(20)14(6)23-2)4-8-10(16-17-15)9(5-18(8)11)24-25(3,21)22/h4,9-10H,5H2,1-3H3/t9-,10-/m1/s1
SMILES: COC1([C@]2(C[C@@H]([C@@]1(C(=O)[C@@H]2O)Cl)[Si](C)(C)C)Cl)OC
InChI: InChI=1S/C12H20Cl2O4Si/c1-17-12(18-2)10(13)6-7(19(3,4)5)11(12,14)9(16)8(10)15/h7-8,15H,6H2,1-5H3/t7-,8-,10+,11-/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@H]([C@@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=CC(=CC=C6)F
InChI: InChI=1S/C26H15ClFNO5/c27-14-10-8-13(9-11-14)21-19-20(25(33)29(24(19)32)16-5-3-4-15(28)12-16)26(34-21)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20+,21+/m1/s1
SMILES: CC(C)[C@@]1(CC[C@@H]2[C@@]3(CCC[C@@]([C@H]3C[C@@H]([C@]2([C@H]1Cl)Cl)Cl)(C)C(=O)O)C)Cl
InChI: InChI=1S/C20H30Cl4O2/c1-11(2)19(23)9-6-12-17(3)7-5-8-18(4,16(25)26)13(17)10-14(21)20(12,24)15(19)22/h11-15H,5-10H2,1-4H3,(H,25,26)/t12-,13+,14+,15+,17+,18-,19-,20-/m1/s1
SMILES: CC1=C2[C@H]([C@H]([C@@](CC2=NO1)(C)O)C(=O)C)C3=CC=C(C=C3)N(C)C
InChI: InChI=1S/C19H24N2O3/c1-11(22)18-17(13-6-8-14(9-7-13)21(4)5)16-12(2)24-20-15(16)10-19(18,3)23/h6-9,17-18,23H,10H2,1-5H3/t17-,18-,19+/m1/s1
SMILES: CCN(CC)C(=O)[C@@H](C)[C@H]1CCC2=C([C@@H]1O)C(=C(C=C2C)OCCOC)C
InChI: InChI=1S/C22H35NO4/c1-7-23(8-2)22(25)15(4)18-10-9-17-14(3)13-19(27-12-11-26-6)16(5)20(17)21(18)24/h13,15,18,21,24H,7-12H2,1-6H3/t15-,18+,21+/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)O[P@@](=O)(C2=CC=C(C=C2)N(C)C)[C@@H](C3=CN=CC=C3)O)C(C)C
InChI: InChI=1S/C24H35N2O3P/c1-17(2)22-13-8-18(3)15-23(22)29-30(28,24(27)19-7-6-14-25-16-19)21-11-9-20(10-12-21)26(4)5/h6-7,9-12,14,16-18,22-24,27H,8,13,15H2,1-5H3/t18-,22+,23+,24-,30-/m0/s1
SMILES: C1C2=C(C=C3C=CC(=C(C3=C2C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)O1
InChI: InChI=1S/C25H22O11/c26-7-17-20(28)21(29)22(30)25(35-17)36-23-14(27)3-1-10-5-12-13(8-32-24(12)31)18(19(10)23)11-2-4-15-16(6-11)34-9-33-15/h1-6,17,20-22,25-30H,7-9H2/t17-,20-,21+,22-,25+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)OCC2=CC=CC=C2)NC(=O)[C@@H]3[C@@H](CCN3)C(=O)N4CCCC4
InChI: InChI=1S/C34H44N4O7/c1-23(2)19-28(34(43)45-22-25-13-7-4-8-14-25)37-31(40)27(20-29(39)44-21-24-11-5-3-6-12-24)36-32(41)30-26(15-16-35-30)33(42)38-17-9-10-18-38/h3-8,11-14,23,26-28,30,35H,9-10,15-22H2,1-2H3,(H,36,41)(H,37,40)/t26-,27+,28+,30+/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)O)O)O)O.C1CN(CCC1NC(=O)C2=CC3=CN=C4N3C(=CC=C4)S2)CCCC5=CC=CC=C5.[Na]
InChI: InChI=1S/C24H26N4OS.C23H36O7.Na/c29-24(21-16-20-17-25-22-9-4-10-23(30-21)28(20)22)26-19-11-14-27(15-12-19)13-5-8-18-6-2-1-3-7-18;1-4-13(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;/h1-4,6-7,9-10,16-17,19H,5,8,11-15H2,(H,26,29);5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/t;13-,14-,16+,17+,18+,19-,20-,22-;/m.0./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)NCCCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)/C)OC)OC)\C)C)O)OC
InChI: InChI=1S/C39H60N2O13/c1-21-16-25-31(40-14-9-8-10-15-53-39-36(48)35(47)34(46)30(20-42)54-39)27(43)19-26(33(25)45)41-38(49)22(2)12-11-13-28(50-5)37(52-7)24(4)18-23(3)32(44)29(17-21)51-6/h11-13,18-19,21,23,28-30,32,34-37,39-40,42,44,46-48H,8-10,14-17,20H2,1-7H3,(H,41,49)/b13-11-,22-12+,24-18+/t21-,23+,28+,29+,30-,32-,34+,35+,36-,37+,39-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@@H]3C2=N[C@@](C(=O)O3)(C)CC4=CC=CC=C4
InChI: InChI=1S/C20H25NO2/c1-18(2)14-10-11-19(18,3)16-15(14)23-17(22)20(4,21-16)12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15-,19+,20+/m1/s1
SMILES: CCCCCCCCCCCCC(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C25H46O12/c1-2-3-4-5-6-7-8-9-10-11-12-18(28)34-15-25(23(33)20(30)17(14-27)36-25)37-24-22(32)21(31)19(29)16(13-26)35-24/h16-17,19-24,26-27,29-33H,2-15H2,1H3/t16-,17-,19-,20-,21+,22-,23+,24-,25+/m1/s1
SMILES: CN(C)C[C@H]1CCCC[C@@H]1OC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C19H27Cl2NO3/c1-22(2)13-14-6-3-4-7-17(14)25-19(23)8-5-11-24-18-10-9-15(20)12-16(18)21/h9-10,12,14,17H,3-8,11,13H2,1-2H3/t14-,17+/m1/s1
SMILES: C1CCC(=[NH+]CC1)N[C@@H]2CCC[C@@H]2C3=CC=CC=C3.[Cl-]
InChI: InChI=1S/C17H24N2.ClH/c1-3-8-14(9-4-1)15-10-7-11-16(15)19-17-12-5-2-6-13-18-17;/h1,3-4,8-9,15-16H,2,5-7,10-13H2,(H,18,19);1H/t15-,16-;/m1./s1
SMILES: C[C@@]12C=C[C@@]3(O1)[C@H]([C@@H]2C(=O)NC)C(=O)N([C@H]3C(=O)NCC4=CC=C(C=C4)F)CC=C
InChI: InChI=1S/C22H24FN3O4/c1-4-11-26-17(19(28)25-12-13-5-7-14(23)8-6-13)22-10-9-21(2,30-22)15(18(27)24-3)16(22)20(26)29/h4-10,15-17H,1,11-12H2,2-3H3,(H,24,27)(H,25,28)/t15-,16-,17+,21+,22-/m1/s1
SMILES: C1C[C@@H](N(C1)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=COCCO)OC5(O3)CC6=CC=CC=C6C5)C(=O)NCCO
InChI: InChI=1S/C34H38N2O9/c37-14-12-35-31(39)27-6-3-13-36(27)32(40)26-18-28(43-33(41)23-9-7-22(8-10-23)11-16-42-17-15-38)30-29(19-26)44-34(45-30)20-24-4-1-2-5-25(24)21-34/h1-2,4-5,7-11,16,19,27-30,37-38H,3,6,12-15,17-18,20-21H2,(H,35,39)/t27-,28-,29-,30+/m1/s1
SMILES: COC1=C(C=CC2=C1O/C(=C/C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7+/t15-,17-,18+,19-,22-/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NC(=O)COC)C
InChI: InChI=1S/C19H26N2O4S/c1-9-11-5-6-19(3)7-12-15(10(2)14(19)16(11)25-17(9)23)21-18(26-12)20-13(22)8-24-4/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,22)/t9-,10-,11-,14+,16-,19-/m0/s1
SMILES: C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC=C(C=C2)Cl
InChI: InChI=1S/C17H19ClN2O6/c1-10-6-15(21)13(14(10)8-20(24)25)7-17(23)26-9-16(22)19-12-4-2-11(18)3-5-12/h2-5,10,13-14H,6-9H2,1H3,(H,19,22)/t10-,13+,14+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C(=C2)Cl)OC)OC)/C#N
InChI: InChI=1S/C19H23ClN2O3/c1-12-6-4-5-7-16(12)22-19(23)14(11-21)8-13-9-15(20)18(25-3)17(10-13)24-2/h8-10,12,16H,4-7H2,1-3H3,(H,22,23)/b14-8+/t12-,16+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)NC(=N2)C3=CC4=C(C=C3)N=C(N4)CC5=NC6=C(N5)C=C(C=C6)C7=N[C@@H]8CCCC[C@@H]8N7
InChI: InChI=1S/C29H32N8/c1-2-6-19-18(5-1)34-28(35-19)16-9-11-22-24(13-16)32-26(30-22)15-27-31-23-12-10-17(14-25(23)33-27)29-36-20-7-3-4-8-21(20)37-29/h9-14,18-21H,1-8,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/t18-,19+,20-,21+
SMILES: COC1=C(C2=C(C=C1)[C@H]([C@H]3C4=C([C@H]([C@H](C[C@]42CCN3CC5=CC=C(C=C5)O)O)O)OC)O)O
InChI: InChI=1S/C25H29NO7/c1-32-17-8-7-15-18(23(17)31)25-9-10-26(12-13-3-5-14(27)6-4-13)20(21(15)29)19(25)24(33-2)22(30)16(28)11-25/h3-8,16,20-22,27-31H,9-12H2,1-2H3/t16-,20+,21+,22-,25-/m0/s1
SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O
InChI: InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(C(P(=O)(O)O)Cl)O)O)O)N
InChI: InChI=1S/C21H29ClN10O18P4/c22-21(51(36,37)38)52(39,40)49-14-8(48-20(13(14)35)32-6-30-10-16(24)26-4-28-18(10)32)2-46-54(43,44)50-53(41,42)45-1-7-11(33)12(34)19(47-7)31-5-29-9-15(23)25-3-27-17(9)31/h3-8,11-14,19-21,33-35H,1-2H2,(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)(H2,36,37,38)/t7-,8-,11-,12-,13-,14-,19-,20-,21?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=C(C=C3)OC)O[C@@H]1OC)O
InChI: InChI=1S/C17H23NO7/c1-9(19)18-13-14(20)15-12(24-17(13)22-3)8-23-16(25-15)10-4-6-11(21-2)7-5-10/h4-7,12-17,20H,8H2,1-3H3,(H,18,19)/t12-,13-,14-,15-,16?,17+/m1/s1
SMILES: COC1=C2C3=C(C=C1)C=[N+](CC[C@]34C=C[C@@H](C[C@@H]4O2)O)CCCCCCCCN5C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCC2=NC3=CC=CC=C3N2)C4=CN(C5=CC=CC=C54)C(=O)C)CCCO
InChI: InChI=1S/C29H32N4O5/c1-3-37-29-20(10-8-14-34)21(22-17-33(18(2)35)25-13-7-4-9-19(22)25)15-26(38-29)28(36)30-16-27-31-23-11-5-6-12-24(23)32-27/h4-7,9,11-13,15,17,20-21,29,34H,3,8,10,14,16H2,1-2H3,(H,30,36)(H,31,32)/t20-,21+,29-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@@H]([C@@](NC(=S)N2)(C(F)(F)F)O)C(=O)OCC
InChI: InChI=1S/C18H24F3N3O3S/c1-4-24(5-2)12-9-7-11(8-10-12)14-13(15(25)27-6-3)17(26,18(19,20)21)23-16(28)22-14/h7-10,13-14,26H,4-6H2,1-3H3,(H2,22,23,28)/t13-,14+,17+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)N(C)CC(=O)NC2=C(C(=C(C=C2)F)F)F
InChI: InChI=1S/C19H26F3N3O2/c1-11-6-4-5-7-14(11)24-19(27)12(2)25(3)10-16(26)23-15-9-8-13(20)17(21)18(15)22/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,23,26)(H,24,27)/t11-,12-,14-/m1/s1
SMILES: CC1=CC(=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCC[C@@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C23H35N3O3S/c1-18-9-10-22(19(2)16-18)30(28,29)25-14-12-24(13-15-25)17-23(27)26-11-5-7-20-6-3-4-8-21(20)26/h9-10,16,20-21H,3-8,11-15,17H2,1-2H3/p+1/t20-,21-/m1/s1