EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=CC=C1N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C16H15NO3/c1-20-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(17)19/h2-7,9-10,13-14H,8H2,1H3/t9-,10+,13-,14+
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C20H22N2O2/c1-14-7-4-5-12-20(14)18(23)22(19(24)21-20)13-16-10-6-9-15-8-2-3-11-17(15)16/h2-3,6,8-11,14H,4-5,7,12-13H2,1H3,(H,21,24)/t14-,20-/m0/s1
SMILES: C/C=C(\C)/C(=O)NC1=CC[C@@]2([C@H]3CC[C@@]4([C@H](CC=C4[C@@H]3CC[C@H]2C1=O)[C@H](C)NC)C)C
InChI: InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,11,13,17-19,21-22,28H,8-10,12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,19+,21-,22-,26+,27+/m0/s1
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3=CC=CC=C3F)SC1)C(=O)O
InChI: InChI=1S/C15H13FN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/t10-,14-/m1/s1
SMILES: CCCC[Si](CCCC)(CCCC)O[C@H]1[C@H](/C=C/C/C(=C\C[C@H](OC(=O)CC(C(C(=O)[C@@H]1C)(C)C)O[Si](CCCC)(CCCC)CCCC)/C(=C/C2=CSC(=N2)C)/C)/C)C
InChI: InChI=1S/C51H91NO5SSi2/c1-14-20-31-59(32-21-15-2,33-22-16-3)56-47-38-48(53)55-46(42(9)37-45-39-58-44(11)52-45)30-29-40(7)27-26-28-41(8)49(43(10)50(54)51(47,12)13)57-60(34-23-17-4,35-24-18-5)36-25-19-6/h26,28-29,37,39,41,43,46-47,49H,14-25,27,30-36,38H2,1-13H3/b28-26+,40-29-,42-37+/t41-,43+,46-,47?,49-/m0/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)C=O)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)OCCOCC6=CC=CC=C6
InChI: InChI=1S/C52H68N2O12/c1-5-26-63-52-47(54(22-27-60-28-25-57)50(59)62-30-29-61-36-37-14-7-6-8-15-37)34-45(53-66-51(2,3)4)43-32-39(17-9-11-23-55)42(19-10-12-24-56)48(49(43)52)44-33-41(20-21-46(44)65-52)64-40-18-13-16-38(31-40)35-58/h5-8,13-16,18,20-21,31-33,35,39,42,47-49,55-57H,1,9-12,17,19,22-30,34,36H2,2-4H3/t39-,42+,47-,48+,49+,52+/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]([C@@H]2CS(=O)(=O)C3C=CC=CC=C3)(C)O)(C)C)[Hg]Cl
InChI: InChI=1S/C22H33O3S.ClH.Hg/c1-20(2)13-9-14-21(3)18(20)12-15-22(4,23)19(21)16-26(24,25)17-10-7-5-6-8-11-17;;/h5-8,10-11,13,17-19,23H,9,12,14-16H2,1-4H3;1H;/q;;+1/p-1/t18-,19+,21-,22+;;/m0../s1
SMILES: CCCC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)[C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=C4C=C(C=C5OC)CO)C(=O)NCCO
InChI: InChI=1S/C31H44N2O7/c1-5-6-25(36)33(15-18-7-8-19-13-22(18)31(19,2)3)23-14-21(30(38)32-9-10-34)26-20-11-17(16-35)12-24(39-4)28(20)40-29(26)27(23)37/h11-12,14,18-19,22-23,26-27,29,34-35,37H,5-10,13,15-16H2,1-4H3,(H,32,38)/t18-,19-,22-,23+,26-,27-,29-/m0/s1
SMILES: CC1(OC[C@H]([C@H](O1)CCC(=O)O)NS(=O)(=O)C2=CC=CC=C2)C
InChI: InChI=1S/C15H21NO6S/c1-15(2)21-10-12(13(22-15)8-9-14(17)18)16-23(19,20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3,(H,17,18)/t12-,13-/m1/s1
SMILES: C[C@H](CCC1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H](C5=CC(=O)CC[C@]45C)O)C
InChI: InChI=1S/C27H42O3/c1-16(6-9-24-25(2,3)30-24)19-7-8-20-18-15-23(29)22-14-17(28)10-12-27(22,5)21(18)11-13-26(19,20)4/h14,16,18-21,23-24,29H,6-13,15H2,1-5H3/t16-,18+,19-,20+,21+,23-,24?,26-,27-/m1/s1
SMILES: CCCCC[C@H]1[C@@H]([C@H]2[C@@H](C[C@@H]([C@H]2C1=O)CO)COC(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C23H32O4/c1-3-4-6-11-19-20(16-9-7-5-8-10-16)21-18(14-27-15(2)25)12-17(13-24)22(21)23(19)26/h5,7-10,17-22,24H,3-4,6,11-14H2,1-2H3/t17-,18+,19+,20+,21-,22-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3[C@H](C(=O)N3C4=CC=C(C=C4)C#CCN)CC[C@@H](C5=CC=C(C=C5)F)O)O)O)O
InChI: InChI=1S/C34H35FN2O9/c1-44-33(43)31-29(40)28(39)30(41)34(46-31)45-24-14-8-21(9-15-24)27-25(16-17-26(38)20-6-10-22(35)11-7-20)32(42)37(27)23-12-4-19(5-13-23)3-2-18-36/h4-15,25-31,34,38-41H,16-18,36H2,1H3/t25-,26+,27?,28+,29+,30-,31+,34-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)O)O
InChI: InChI=1S/C10H13N2O7P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16)17/h3,6-8,13H,2,4H2,1H3,(H-,11,14,15,16,17)/p+1/t6-,7+,8+/m0/s1
SMILES: CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C(F)(F)F)O)O)F)O
InChI: InChI=1S/C27H24F4O11/c1-8(32)26(39)6-10-14(12(7-26)41-25-17(28)22(37)23(38)24(42-25)27(29,30)31)21(36)16-15(19(10)34)18(33)9-4-3-5-11(40-2)13(9)20(16)35/h3-5,12,17,22-25,34,36-39H,6-7H2,1-2H3/t12-,17+,22-,23-,24+,25+,26-/m0/s1
SMILES: CC1([C@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)N)C(=O)O)C
InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11+,14-/m0/s1
SMILES: C1C[C@@H]2CN(C1)C[C@@H]2C3=NSN=C3SCC4=CC=C(C=C4)C#N
InChI: InChI=1S/C17H18N4S2/c18-8-12-3-5-13(6-4-12)11-22-17-16(19-23-20-17)15-10-21-7-1-2-14(15)9-21/h3-6,14-15H,1-2,7,9-11H2/t14-,15+/m1/s1
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13-,14-,15-/m1/s1
SMILES: CC(=O)N[C@]1([C@H](C[C@H]([C@@H]1C2CCCCC2)COC(=O)C)COC(=O)C)C
InChI: InChI=1S/C20H33NO5/c1-13(22)21-20(4)18(12-26-15(3)24)10-17(11-25-14(2)23)19(20)16-8-6-5-7-9-16/h16-19H,5-12H2,1-4H3,(H,21,22)/t17-,18+,19-,20-/m0/s1
SMILES: C1[C@@H]([C@H]1C2(C(=O)NC(=O)N2)CCC3=CC=C(C=C3)F)C(=O)O
InChI: InChI=1S/C15H15FN2O4/c16-9-3-1-8(2-4-9)5-6-15(11-7-10(11)12(19)20)13(21)17-14(22)18-15/h1-4,10-11H,5-7H2,(H,19,20)(H2,17,18,21,22)/t10-,11-,15?/m0/s1
SMILES: CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
InChI: InChI=1S/C21H28O5.C17H14F3N3O2S/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;2-10H,1H3,(H2,21,24,25)/t14-,15-,16-,18+,19-,20-,21-;/m0./s1
SMILES: CCC(CCC(C)[C@H]1CCC2([C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4C)OC(=O)C)C)C)C)C(=C)C
InChI: InChI=1S/C33H54O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h14,22-23,25-28,30H,2,10-13,15-20H2,1,3-9H3/t22?,23?,25?,26-,27?,28?,30+,31+,32-,33?/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C19H24N2O3S/c1-12-6-4-5-7-14(12)20-18(22)15-11-25-19(21-15)13-8-9-16(23-2)17(10-13)24-3/h8-12,14H,4-7H2,1-3H3,(H,20,22)/t12-,14-/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NC3=CC=C(C=C3)OC(F)(F)F
InChI: InChI=1S/C18H17F3N2O4/c19-18(20,21)27-12-7-5-11(6-8-12)22-15(24)9-10-23-16(25)13-3-1-2-4-14(13)17(23)26/h1-2,5-8,13-14H,3-4,9-10H2,(H,22,24)/t13-,14-/m1/s1
SMILES: CC(=O)OC1[C@@H]([C@@H]2[C@H](CO1)OC(O2)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H30O6Si/c1-10(17)19-14-13(22-23(7,8)15(2,3)4)12-11(9-18-14)20-16(5,6)21-12/h11-14H,9H2,1-8H3/t11-,12-,13+,14?/m0/s1
SMILES: CC1=CC=C(C=C1)C2=N[C@@H]([C@H](O2)C3=CC=CO3)C(=O)NC(C)(C)C
InChI: InChI=1S/C19H22N2O3/c1-12-7-9-13(10-8-12)18-20-15(17(22)21-19(2,3)4)16(24-18)14-6-5-11-23-14/h5-11,15-16H,1-4H3,(H,21,22)/t15-,16+/m0/s1
SMILES: CC(=O)NC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC(=O)CCC(=O)O
InChI: InChI=1S/C36H37N3O11/c1-22(40)37-28-20-39(35(45)38-34(28)44)31-19-29(50-33(43)18-17-32(41)42)30(49-31)21-48-36(23-7-5-4-6-8-23,24-9-13-26(46-2)14-10-24)25-11-15-27(47-3)16-12-25/h4-16,20,29-31H,17-19,21H2,1-3H3,(H,37,40)(H,41,42)(H,38,44,45)/t29-,30+,31+/m0/s1
SMILES: CCOC(=O)[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CC=C3F)C(=O)N(C2=O)C)C
InChI: InChI=1S/C17H19FN2O4/c1-4-24-16(23)17(2)12-11(14(21)20(3)15(12)22)13(19-17)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
SMILES: C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC4=C(C=C3)C(=NS4)C
InChI: InChI=1S/C17H21N3OS/c1-10-14-4-3-13(9-15(14)22-19-10)17(21)18-16-11(2)20-7-5-12(16)6-8-20/h3-4,9,11-12,16H,5-8H2,1-2H3,(H,18,21)/t11-,16-/m0/s1
SMILES: C[C@@]1([C@H]([C@@H](C2=C(C3=C(C=C2C1=O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)OC)O
InChI: InChI=1S/C20H16O8/c1-20(27)18(26)9-6-8-12(16(24)13(9)17(25)19(20)28-2)15(23)11-7(14(8)22)4-3-5-10(11)21/h3-6,17,19,21,24-25,27H,1-2H3/t17-,19+,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC/C(=N\NS(=O)(=O)C2=CC=C(C=C2)C)/C[C@@H]3[C@@H]4[C@H]([C@@H](O3)OC)OC(O4)(C)C)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C35H43N3O10S2/c1-23-11-16-27(17-12-23)49(40,41)37-29(33(39)45-22-25-9-7-6-8-10-25)20-15-26(36-38-50(42,43)28-18-13-24(2)14-19-28)21-30-31-32(34(44-5)46-30)48-35(3,4)47-31/h6-14,16-19,29-32,34,37-38H,15,20-22H2,1-5H3/b36-26+/t29-,30+,31+,32+,34+/m0/s1
SMILES: CC1(CC2=C(C(=O)C1)C(=C(C(=S)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C#N)C4=CC=CO4)C
InChI: InChI=1S/C22H24N2O7S/c1-22(2)6-11-16(12(26)7-22)15(13-4-3-5-30-13)10(8-23)21(32)24(11)20-19(29)18(28)17(27)14(9-25)31-20/h3-5,14,17-20,25,27-29H,6-7,9H2,1-2H3/t14-,17-,18+,19-,20-/m1/s1
SMILES: COC1=CC=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H]4[C@@H](N3CC5=CC=CC=C5)COC(O4)C6=CC=C(C=C6)OC
InChI: InChI=1S/C29H31NO6/c1-31-22-12-8-20(9-13-22)28-33-17-24-26(35-28)27-25(30(24)16-19-6-4-3-5-7-19)18-34-29(36-27)21-10-14-23(32-2)15-11-21/h3-15,24-29H,16-18H2,1-2H3/t24-,25-,26+,27+,28?,29?/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C48H54O11/c1-51-47-46(56-32-38-25-15-6-16-26-38)44(54-30-36-21-11-4-12-22-36)42(40(58-47)33-52-28-34-17-7-2-8-18-34)59-48-45(55-31-37-23-13-5-14-24-37)43(41(50)39(27-49)57-48)53-29-35-19-9-3-10-20-35/h2-26,39-50H,27-33H2,1H3/t39-,40-,41+,42-,43+,44+,45-,46-,47+,48-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCOCC3)C(=O)[O-]
InChI: InChI=1S/C19H24N2O5/c22-17(15-3-1-2-4-16(15)19(24)25)20-14-7-5-13(6-8-14)18(23)21-9-11-26-12-10-21/h5-8,15-16H,1-4,9-12H2,(H,20,22)(H,24,25)/p-1/t15-,16+/m1/s1
SMILES: CN(C)C1=CC(=CC=C1)OC2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CCC(=O)[O-]
InChI: InChI=1S/C19H24N6O6/c1-24(2)11-4-3-5-12(8-11)31-19-21-22-23-25(19)14-10-30-17-13(9-29-18(14)17)20-15(26)6-7-16(27)28/h3-5,8,13-14,17-18H,6-7,9-10H2,1-2H3,(H,20,26)(H,27,28)/p-1/t13-,14-,17+,18+/m0/s1
SMILES: CCC(=O)C[N+]1=CC=C(C=C1)SCC2=C(N3[C@H](CO2)[C@@H](C3=O)NC(=O)/C(=N\OC4CCCC4)/C5=CSC(=N5)N)C(=O)O.OS(=O)(=O)[O-]
InChI: InChI=1S/C27H30N6O7S2.H2O4S/c1-2-15(34)11-32-9-7-17(8-10-32)41-14-20-23(26(37)38)33-19(12-39-20)22(25(33)36)30-24(35)21(18-13-42-27(28)29-18)31-40-16-5-3-4-6-16;1-5(2,3)4/h7-10,13,16,19,22H,2-6,11-12,14H2,1H3,(H3-,28,29,30,35,37,38);(H2,1,2,3,4)/b31-21-;/t19-,22+;/m1./s1
SMILES: CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OCCOC)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O
InChI: InChI=1S/C28H32O12/c1-15-11-19(30)23(18(29)5-3-16-4-6-20-17(13-16)7-8-36-20)21(12-15)39-27-26(33)25(32)24(31)22(40-27)14-38-28(34)37-10-9-35-2/h4,6-8,11-13,22,24-27,30-33H,3,5,9-10,14H2,1-2H3/t22-,24-,25+,26-,27-/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
InChI: InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27-,28+,29-,30-,31+,32-/m0/s1
SMILES: CC1=C(C=CC(=C1)I)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C17H16INO2/c1-9-8-12(18)6-7-13(9)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,14-15H,4-5H2,1H3/t10-,11+,14-,15+
SMILES: COC1=CC(=CC2=C1N[C@@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C19H17N3O5/c1-27-17-10-13(22(25)26)9-16-14-3-2-4-15(14)18(20-19(16)17)11-5-7-12(8-6-11)21(23)24/h2-3,5-10,14-15,18,20H,4H2,1H3/t14-,15+,18-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CS5)NC(=O)OC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C7CCCC7
InChI: InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36?,38-,44+,45-,46+/m0/s1
SMILES: CCCN1C(=O)[C@@]2(CC3=C(N=C4C=CC(=CC4=C3)C)N5[C@H]2CCCC5)C(=O)NC1=O
InChI: InChI=1S/C23H26N4O3/c1-3-9-27-21(29)23(20(28)25-22(27)30)13-16-12-15-11-14(2)7-8-17(15)24-19(16)26-10-5-4-6-18(23)26/h7-8,11-12,18H,3-6,9-10,13H2,1-2H3,(H,25,28,30)/t18-,23+/m0/s1
SMILES: C/C/1=C/CC[C@@]([C@H](O[C@H](C1)/C=C(\C)/COC2CCCCO2)/C=C/C(=O)OC)(C)O
InChI: InChI=1S/C23H36O6/c1-17-8-7-12-23(3,25)20(10-11-21(24)26-4)29-19(14-17)15-18(2)16-28-22-9-5-6-13-27-22/h8,10-11,15,19-20,22,25H,5-7,9,12-14,16H2,1-4H3/b11-10+,17-8-,18-15+/t19-,20-,22?,23-/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])I
InChI: InChI=1S/C13H14INO4/c14-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)15(17)18/h5-8,11-12H,1-4H2/t11-,12-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NCC(C)C
InChI: InChI=1S/C18H29N3O5/c1-11(2)9-19-15(23)13(4)26-14(22)10-21-16(24)18(20-17(21)25)8-6-5-7-12(18)3/h11-13H,5-10H2,1-4H3,(H,19,23)(H,20,25)/t12-,13+,18-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC2=NC(=CC=C2)C#C[Si](C)(C)C)C(C)C
InChI: InChI=1S/C21H33NOSi/c1-16(2)20-11-10-17(3)14-21(20)23-15-19-9-7-8-18(22-19)12-13-24(4,5)6/h7-9,16-17,20-21H,10-11,14-15H2,1-6H3/t17-,20+,21-/m1/s1
SMILES: CCCCOC1=CC=CC=C1[C@@H]2[C@H](C(=C)NC(=O)N2)C(=O)OCC(C)C
InChI: InChI=1S/C20H28N2O4/c1-5-6-11-25-16-10-8-7-9-15(16)18-17(14(4)21-20(24)22-18)19(23)26-12-13(2)3/h7-10,13,17-18H,4-6,11-12H2,1-3H3,(H2,21,22,24)/t17-,18+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC=C(C=C6)OC(F)(F)F
InChI: InChI=1S/C35H46F3NO7/c1-20(2)28-12-24-13-32(18-40)27-11-6-21(3)26(27)14-33(24,34(28,32)31(41)42)19-44-30-17-39(16-29(43-5)22(4)45-30)15-23-7-9-25(10-8-23)46-35(36,37)38/h7-10,12,18,20-22,24,26-27,29-30H,6,11,13-17,19H2,1-5H3,(H,41,42)/t21-,22-,24?,26-,27-,29+,30-,32+,33?,34+/m1/s1
SMILES: CC(=O)CCCC(=O)N([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)C=O)C(=O)NCCO)C4CCCC4
InChI: InChI=1S/C28H36N2O8/c1-16(33)6-5-9-23(34)30(18-7-3-4-8-18)21-14-20(28(36)29-10-11-31)24-19-12-17(15-32)13-22(37-2)26(19)38-27(24)25(21)35/h12-15,18,21,24-25,27,31,35H,3-11H2,1-2H3,(H,29,36)/t21-,24+,25+,27+/m1/s1
SMILES: C1CCC(=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=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)C1=NC=CC=N1
InChI: InChI=1S/C49H44N6O5/c56-37-22-20-36(21-23-37)44-49(38-31-33(19-24-39(38)52-47(49)59)18-17-32-11-4-1-5-12-32)40(45(57)53-27-29-54(30-28-53)48-50-25-10-26-51-48)42-46(58)60-43(35-15-8-3-9-16-35)41(55(42)44)34-13-6-2-7-14-34/h2-3,6-11,13-16,19-26,31,40-44,56H,1,4-5,12,27-30H2,(H,52,59)/t40-,41-,42-,43+,44+,49-/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH2+][C@@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C20H28N2O3/c1-4-25-16-10-8-15(9-11-16)22-19(23)12-18(20(22)24)21-17-7-5-6-13(2)14(17)3/h8-11,13-14,17-18,21H,4-7,12H2,1-3H3/p+1/t13-,14-,17+,18-/m0/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]2C6=CC=CC=C6O)C)C
InChI: InChI=1S/C29H27N3O5/c1-16-17(2)26(35)29(3)21(25(16)34)15-22-19(24(29)20-11-7-8-12-23(20)33)13-14-30-27(36)31(28(37)32(22)30)18-9-5-4-6-10-18/h4-13,21-22,24,33H,14-15H2,1-3H3/t21-,22+,24+,29+/m0/s1
SMILES: C[C@@]1([C@@H](C1(C)C)[C@H]2COC3(O2)CCCCC3)[N+](=O)[O-]
InChI: InChI=1S/C14H23NO4/c1-12(2)11(13(12,3)15(16)17)10-9-18-14(19-10)7-5-4-6-8-14/h10-11H,4-9H2,1-3H3/t10-,11-,13+/m1/s1
SMILES: C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=C(C3=N)[N+](=O)[O-])N)OC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=C(C=C5)Cl)Cl
InChI: InChI=1S/C30H22Cl3N5O9/c31-18-7-1-15(2-8-18)28(39)44-13-21-23(46-29(40)16-3-9-19(32)10-4-16)24(47-30(41)17-5-11-20(33)12-6-17)27(45-21)37-14-36-25(34)22(26(37)35)38(42)43/h1-12,14,21,23-24,27,35H,13,34H2/t21-,23-,24-,27-/m1/s1
SMILES: COC1=CC=CC=C1CCN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)C5CCOC5
InChI: InChI=1S/C31H36N2O9/c1-39-24-6-4-3-5-19(24)7-10-33(31(38)20-8-12-41-17-20)23-15-22(30(37)32-9-11-34)26-21-13-18(16-35)14-25(40-2)28(21)42-29(26)27(23)36/h3-6,13-16,20,23,26-27,29,34,36H,7-12,17H2,1-2H3,(H,32,37)/t20?,23-,26+,27+,29+/m1/s1
SMILES: C[C@@H](CO)C(=C)CC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])O)C)C.[Na+].[Na+]
InChI: InChI=1S/C28H48O10S2.2Na/c1-17(18(2)15-29)5-6-19(16-37-39(31,32)33)22-9-10-23-21-8-7-20-13-26(38-40(34,35)36)25(30)14-28(20,4)24(21)11-12-27(22,23)3;;/h18-26,29-30H,1,5-16H2,2-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,19-,20?,21-,22+,23-,24-,25-,26-,27+,28-;;/m0../s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H19N3O5/c22-16(19-12-7-9-13(10-8-12)21(25)26)6-3-11-20-17(23)14-4-1-2-5-15(14)18(20)24/h1-2,7-10,14-15H,3-6,11H2,(H,19,22)/t14-,15-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2CC(C)C)C3=CC=CC=C3F
InChI: InChI=1S/C21H29FN4OS/c1-14(2)12-26-20(16-9-5-6-10-17(16)22)24-25-21(26)28-13-19(27)23-18-11-7-4-8-15(18)3/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,23,27)/t15-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI: InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)[18F])C(F)(F)F
InChI: InChI=1S/C10H10F4N2O5/c11-5-6(18)4(2-17)21-8(5)16-1-3(10(12,13)14)7(19)15-9(16)20/h1,4-6,8,17-18H,2H2,(H,15,19,20)/t4-,5+,6-,8-/m1/s1/i11-1
SMILES: C[C@H]1[C@H](CC2CC1C2(C)C)NC(=O)[C@@H]3[C@@H]([C@@H](ON3CC4=CC(=CC=C4)C#CC(C)(C5=CC=CC=C5)O)CO)[C@H](C)O
InChI: InChI=1S/C34H44N2O5/c1-21-27-17-26(33(27,3)4)18-28(21)35-32(39)31-30(22(2)38)29(20-37)41-36(31)19-24-11-9-10-23(16-24)14-15-34(5,40)25-12-7-6-8-13-25/h6-13,16,21-22,26-31,37-38,40H,17-20H2,1-5H3,(H,35,39)/t21-,22+,26?,27?,28+,29+,30-,31+,34?/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/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)NC(=O)C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C36H38N4O6/c1-25-33(23-38-19-21-39(22-20-38)31-15-17-32(18-16-31)40(43)44)45-36(46-34(25)27-9-7-26(24-41)8-10-27)29-11-13-30(14-12-29)37-35(42)28-5-3-2-4-6-28/h2-18,25,33-34,36,41H,19-24H2,1H3,(H,37,42)/t25-,33+,34+,36+/m1/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)CCCCCC(=O)O)C)C
InChI: InChI=1S/C33H39NO9/c1-16-17(2)30(39)33(3)22(28(16)37)15-21-19(27(33)18-13-23(42-4)29(38)24(14-18)43-5)10-11-20-26(21)32(41)34(31(20)40)12-8-6-7-9-25(35)36/h10,13-14,20-22,26-27,38H,6-9,11-12,15H2,1-5H3,(H,35,36)/t20-,21+,22-,26-,27-,33+/m0/s1
SMILES: CC(C)[C@@H]1[C@H]2[C@@H]3C[C@H](CN3[C@H]([C@H]2C(=O)N1CC4=CC5=C(C=C4)OCO5)C6=CC=C(C=C6)C(=N)N)O
InChI: InChI=1S/C27H32N4O4/c1-14(2)24-22-19-10-18(32)12-30(19)25(16-4-6-17(7-5-16)26(28)29)23(22)27(33)31(24)11-15-3-8-20-21(9-15)35-13-34-20/h3-9,14,18-19,22-25,32H,10-13H2,1-2H3,(H3,28,29)/t18-,19+,22+,23+,24-,25+/m1/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC[C@@]4([C@@]3(CCC(=O)C4)C)C)C)O
InChI: InChI=1S/C22H32O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h15-16,18,26H,5-12H2,1-4H3/t15-,16+,18+,19+,20-,21+,22+/m1/s1
SMILES: CCOC(=O)C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3C)C
InChI: InChI=1S/C16H17N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-7-5-6-8(2)9(10)3/h5-7,11-12,17H,4H2,1-3H3/t11-,12-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@H]2[C@H]([C@@H]([C@@H](OS(=O)(=O)O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H36O8S/c35-43(36)41-31(25-37-21-27-13-5-1-6-14-27)33(39-23-29-17-9-3-10-18-29)34(40-24-30-19-11-4-12-20-30)32(42-43)26-38-22-28-15-7-2-8-16-28/h1-20,31-34H,21-26H2/t31-,32-,33+,34+/m0/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]2C6=C(C=C(C=C6)OCC7=CC=CC=C7)O)C)C
InChI: InChI=1S/C36H33N3O6/c1-21-22(2)33(42)36(3)28(32(21)41)19-29-26(16-17-37-34(43)38(35(44)39(29)37)24-12-8-5-9-13-24)31(36)27-15-14-25(18-30(27)40)45-20-23-10-6-4-7-11-23/h4-16,18,28-29,31,40H,17,19-20H2,1-3H3/t28-,29+,31+,36+/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC=C(C=C5)C=CC(=O)O[C@H]6C(=O)OCC6(C)C)C(=O)NCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C48H69N3O14/c1-8-10-12-23-47(24-13-11-9-2)63-37-33-26-48(44(58)49-25-22-34(53)50-32(28-52)19-21-36(55)62-45(3,4)5)39(42(56)60-33)51(65-40(48)38(37)64-47)27-31-16-14-30(15-17-31)18-20-35(54)61-41-43(57)59-29-46(41,6)7/h14-18,20,32-33,37-41,52H,8-13,19,21-29H2,1-7H3,(H,49,58)(H,50,53)/t32-,33+,37-,38-,39+,40+,41-,48+/m0/s1
SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN2N1C(=O)[C@@]3(CCC2=O)[C@@H]4[C@H]([C@H](N3)C5=CC=CC=N5)C(=O)N(C4=O)C
InChI: InChI=1S/C25H31N5O6/c1-24(2,3)36-22(34)15-9-7-13-29-16(31)10-11-25(23(35)30(15)29)18-17(20(32)28(4)21(18)33)19(27-25)14-8-5-6-12-26-14/h5-6,8,12,15,17-19,27H,7,9-11,13H2,1-4H3/t15-,17+,18+,19+,25+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)CCCN3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C23H28N2O5/c26-20(24-13-5-8-16-7-1-4-11-19(16)24)15-30-21(27)12-6-14-25-22(28)17-9-2-3-10-18(17)23(25)29/h2-3,9-10,16,19H,1,4-8,11-15H2/t16-,19-/m0/s1
SMILES: CCOC(=O)N1C=C(N=C1)[C@H]2[C@@H](C[C@H](O2)COCC3=CC=CC=C3)[Se]C4=CC=CC=C4
InChI: InChI=1S/C24H26N2O4Se/c1-2-29-24(27)26-14-21(25-17-26)23-22(31-20-11-7-4-8-12-20)13-19(30-23)16-28-15-18-9-5-3-6-10-18/h3-12,14,17,19,22-23H,2,13,15-16H2,1H3/t19-,22+,23-/m0/s1
SMILES: C[C@@H]1CCC[C@@]2([C@H](O2)[C@@H]3[C@H](CC1)[C@@H](C(=O)O3)C)C
InChI: InChI=1S/C15H24O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h9-13H,4-8H2,1-3H3/t9-,10+,11-,12+,13-,15-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@H]3CCC4=C(C3=C(N2C1=O)C(=O)O)C=C5CCCCC5=N4)O
InChI: InChI=1S/C20H22N2O4/c1-9(23)15-17-11-6-7-14-12(8-10-4-2-3-5-13(10)21-14)16(11)18(20(25)26)22(17)19(15)24/h8-9,11,15,17,23H,2-7H2,1H3,(H,25,26)/t9-,11+,15-,17-/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC4C2=CC[C@H]([C@@H]4C(=O)NC5=CN=CC=C5)C(F)(F)F)N(N=C3)C6=CC=C(C=C6)F
InChI: InChI=1S/C29H26F4N4O/c1-28-14-17-15-35-37(21-7-5-19(30)6-8-21)25(17)13-18(28)4-9-22-23(28)10-11-24(29(31,32)33)26(22)27(38)36-20-3-2-12-34-16-20/h2-3,5-8,10,12-13,15-16,22,24,26H,4,9,11,14H2,1H3,(H,36,38)/t22?,24-,26-,28+/m1/s1
SMILES: C(CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCNC(=O)CBr
InChI: InChI=1S/C18H34BrNO7/c19-11-14(22)20-9-7-5-3-1-2-4-6-8-10-26-18-17(25)16(24)15(23)13(12-21)27-18/h13,15-18,21,23-25H,1-12H2,(H,20,22)/t13-,15-,16+,17-,18-/m1/s1
SMILES: C=CC1CN([C@H]2[C@@H]1C3=CC=CC=C3O2)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C18H17NO3S/c1-2-13-12-19(23(20,21)14-8-4-3-5-9-14)18-17(13)15-10-6-7-11-16(15)22-18/h2-11,13,17-18H,1,12H2/t13?,17-,18+/m0/s1
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H](C(O2)O)OC(=O)COC3=CC=CC=C3)OC(=O)COC4=CC=CC=C4
InChI: InChI=1S/C24H26O10/c1-15-28-12-18-21(31-15)22(33-19(25)13-29-16-8-4-2-5-9-16)23(24(27)32-18)34-20(26)14-30-17-10-6-3-7-11-17/h2-11,15,18,21-24,27H,12-14H2,1H3/t15-,18-,21-,22+,23-,24?/m1/s1
SMILES: C1OCO[C@H]2[C@H](NC(=O)N[C@@H]([C@@H]2O1)CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C21H22N4O8/c26-21-22-16(9-13-5-7-15(8-6-13)24(27)28)19-20(33-12-31-11-32-19)17(23-21)10-14-3-1-2-4-18(14)25(29)30/h1-8,16-17,19-20H,9-12H2,(H2,22,23,26)/t16-,17-,19+,20+/m1/s1
SMILES: CC(=O)O[C@H]1CCCN([C@H]1CC2COC(O2)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C18H31NO6/c1-12(20)23-15-8-7-9-19(16(21)25-17(2,3)4)14(15)10-13-11-22-18(5,6)24-13/h13-15H,7-11H2,1-6H3/t13?,14-,15-/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)Cl
InChI: InChI=1S/C24H23ClN4O5/c1-11-14(25)8-7-13-20(11)27-23(33)24(13)19-18(15(28-24)9-17(26)30)21(31)29(22(19)32)10-12-5-3-4-6-16(12)34-2/h3-8,15,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/p+1/t15-,18-,19+,24+/m1/s1