EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)CC(C)(C)N1[C@@H]2[C@@H](C(=N1)C(=O)OC)C(=O)N(C2=O)C3CCCCC3
InChI: InChI=1S/C19H27N3O5/c1-11(23)10-19(2,3)22-15-13(14(20-22)18(26)27-4)16(24)21(17(15)25)12-8-6-5-7-9-12/h12-13,15H,5-10H2,1-4H3/t13-,15-/m1/s1
SMILES: COC(=O)[C@@]1(C[C@H]1C2=CC=CC=C2)C3=CC=C(C=C3)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C18H15F3O5S/c1-25-16(22)17(11-15(17)12-5-3-2-4-6-12)13-7-9-14(10-8-13)26-27(23,24)18(19,20)21/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
SMILES: CCCCC[C@@H]1[C@@H](CC[C@H]1OC(=O)NC2=CC=CC=C2)CC(=O)OC
InChI: InChI=1S/C20H29NO4/c1-3-4-6-11-17-15(14-19(22)24-2)12-13-18(17)25-20(23)21-16-9-7-5-8-10-16/h5,7-10,15,17-18H,3-4,6,11-14H2,1-2H3,(H,21,23)/t15-,17+,18+/m0/s1
SMILES: C(CC(C(=O)O)C(=O)O)CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C13H21NO10/c15-4-6-8(17)9(18)10(19)11(24-6)14-7(16)3-1-2-5(12(20)21)13(22)23/h5-6,8-11,15,17-19H,1-4H2,(H,14,16)(H,20,21)(H,22,23)/t6-,8-,9+,10-,11-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)/C=C/C5=CC=CC=C5)OC
InChI: InChI=1S/C35H40N2O5Si/c1-25-23-37(34(39)36-32(25)38)33-31(40-5)29(22-21-26-15-9-6-10-16-26)30(42-33)24-41-43(35(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-23,29-31,33H,24H2,1-5H3,(H,36,38,39)/b22-21+/t29-,30-,31-,33-/m1/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C4[C@@]3(CCC(=C4)OC)C)Cl)C)OC(=O)C
InChI: InChI=1S/C24H33ClO4/c1-14(26)24(29-15(2)27)11-8-19-17-13-21(25)20-12-16(28-5)6-9-22(20,3)18(17)7-10-23(19,24)4/h12,17-19H,6-11,13H2,1-5H3/t17-,18+,19+,22-,23+,24+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)O
InChI: InChI=1S/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3/t9-,12-,13-/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)OC(=O)COCC(=O)O)C)C(=O)O
InChI: InChI=1S/C34H54O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h20-25,28H,8-19H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C=C2OC)OC)OC)/C#N
InChI: InChI=1S/C20H26N2O4/c1-13-7-5-6-8-16(13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h9-11,13,16H,5-8H2,1-4H3,(H,22,23)/b15-9+/t13-,16+/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)N5N2CCC5
InChI: InChI=1S/C21H20FN3O3/c1-28-16-6-3-2-5-15(16)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)14-9-7-13(22)8-10-14/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18-,19+/m0/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+]4CCN(CC4)C5=CC=CC=C5OC)C
InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-26(2)16-24-19(15-21(18)26)20(25(29)31-24)17-27-11-13-28(14-12-27)22-8-4-5-9-23(22)30-3/h4-5,8-9,15,18-20,24H,6-7,10-14,16-17H2,1-3H3/p+1/t18-,19+,20-,24+,26+/m0/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=NC=C(C=N1)[C@H](CC(=O)O)CC(=O)OC
InChI: InChI=1S/C20H24N2O2.C11H14N2O5/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-17-10(16)4-7(3-9(14)15)8-5-12-11(18-2)13-6-8/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;5-7H,3-4H2,1-2H3,(H,14,15)/t13-,14-,19-,20+;7-/m01/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CCC(=O)O)C(=O)N(C4=O)CC5=CC=CC=C5)Cl
InChI: InChI=1S/C24H22ClN3O5/c1-12-15(25)8-7-14-20(12)26-23(33)24(14)19-18(16(27-24)9-10-17(29)30)21(31)28(22(19)32)11-13-5-3-2-4-6-13/h2-8,16,18-19,27H,9-11H2,1H3,(H,26,33)(H,29,30)/t16-,18+,19-,24+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H](C(CO)O)O)C(=O)O)NC(=O)C2=CC=CS2
InChI: InChI=1S/C16H20N2O8S/c1-7(20)17-12-8(18-15(23)11-3-2-4-27-11)5-10(16(24)25)26-14(12)13(22)9(21)6-19/h2-5,8-9,12-14,19,21-22H,6H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t8-,9?,12+,13+,14+/m0/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](O1)NC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
InChI: InChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-1-3-7(4-2-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9-,10+,11+/m1/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)CN4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CSC6=CC=C(C=C6)C(=O)O
InChI: InChI=1S/C39H38N2O9S/c1-24-33(23-51-31-17-15-29(16-18-31)37(45)46)49-38(50-35(24)28-11-9-26(21-42)10-12-28)30-13-7-25(8-14-30)20-41-34(43)19-32(36(41)44)40-39(47)48-22-27-5-3-2-4-6-27/h2-18,24,32-33,35,38,42H,19-23H2,1H3,(H,40,47)(H,45,46)/t24-,32?,33+,35+,38+/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)[C@@]3(C2=O)C[C@H]3C4=CC=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C29H27NO5S/c1-28(2)24(25(31)35-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21)30-26(32)29(27(30)36(28,33)34)18-22(29)19-12-6-3-7-13-19/h3-17,22-24,27H,18H2,1-2H3/t22-,24-,27+,29-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)C4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H22N4O7/c1-12(27)30-9-16-19(31-13(2)28)20(32-14(3)29)22(33-16)26-11-25-18-17(23-10-24-21(18)26)15-7-5-4-6-8-15/h4-8,10-11,16,19-20,22H,9H2,1-3H3/t16-,19-,20-,22-/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=CC=C3[N+](=O)[O-])C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C22H18N2O2/c25-24(26)20-13-5-12-19-16-9-4-11-18(16)21(23-22(19)20)17-10-3-7-14-6-1-2-8-15(14)17/h1-10,12-13,16,18,21,23H,11H2/t16-,18+,21-/m1/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@]([C@H]3C2=O)(O4)CNC(=O)C5=CC=CO5
InChI: InChI=1S/C20H16N2O5/c23-17(14-7-4-10-26-14)21-11-20-9-8-13(27-20)15-16(20)19(25)22(18(15)24)12-5-2-1-3-6-12/h1-10,13,15-16H,11H2,(H,21,23)/t13-,15-,16+,20-/m0/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H19N3O5/c1-2-28-14-10-17-15-7-4-8-16(15)19(21-20(17)18(11-14)23(26)27)12-5-3-6-13(9-12)22(24)25/h3-7,9-11,15-16,19,21H,2,8H2,1H3/t15-,16+,19-/m0/s1
SMILES: C[C@@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCC3
InChI: InChI=1S/C18H23ClN2O5S/c1-12-9-14(12)18(23)26-11-17(22)20-13-5-6-15(19)16(10-13)27(24,25)21-7-3-2-4-8-21/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1
SMILES: CC[C@@H](C)C1=CC=CC=C1NC(=O)[C@H](C)N[C@@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C21H34N2O/c1-6-14(2)18-11-7-8-12-20(18)23-21(24)17(5)22-19-13-9-10-15(3)16(19)4/h7-8,11-12,14-17,19,22H,6,9-10,13H2,1-5H3,(H,23,24)/t14-,15+,16+,17+,19-/m1/s1
SMILES: C1[C@H]([C@@H]1C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI: InChI=1S/C21H17BrN2O2/c22-16-8-6-15(7-9-16)20-11-10-17(26-20)13-23-24-21(25)19-12-18(19)14-4-2-1-3-5-14/h1-11,13,18-19H,12H2,(H,24,25)/t18-,19+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)NCC4=CC=CO4
InChI: InChI=1S/C16H16N2O4/c19-12(17-7-11-2-1-5-22-11)8-18-15(20)13-9-3-4-10(6-9)14(13)16(18)21/h1-5,9-10,13-14H,6-8H2,(H,17,19)/t9-,10+,13-,14+
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5[C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)N)O)O)C
InChI: InChI=1S/C29H45NO8/c1-27-8-5-17(37-26-25(34)24(33)23(30)21(13-31)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(32)36-14-15/h11,16-21,23-26,31,33-35H,3-10,12-14,30H2,1-2H3/t16?,17-,18+,19?,20?,21+,23+,24-,25+,26+,27-,28+,29-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1CC[C@@]2(C=C(CC[C@H]2[C@]1(C)CCCO[Si](C)(C)C(C)(C)C)CO)C
InChI: InChI=1S/C28H56O3Si2/c1-11-33(12-2,13-3)31-25-17-19-27(7)21-23(22-29)15-16-24(27)28(25,8)18-14-20-30-32(9,10)26(4,5)6/h21,24-25,29H,11-20,22H2,1-10H3/t24-,25-,27-,28+/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C(C=CC(=C23)[N+](=O)[O-])C(=O)O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H15ClN2O4/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-15(22(25)26)9-8-14(19(23)24)18(16)21-17/h1-2,4-9,12-13,17,21H,3H2,(H,23,24)/t12-,13+,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)CNC(=O)C2=CC(=CC=C2)OC
InChI: InChI=1S/C20H28N2O5/c1-13-7-4-5-10-17(13)22-19(24)14(2)27-18(23)12-21-20(25)15-8-6-9-16(11-15)26-3/h6,8-9,11,13-14,17H,4-5,7,10,12H2,1-3H3,(H,21,25)(H,22,24)/t13-,14-,17-/m1/s1
SMILES: CCOC1=CC=CC=C1N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4=C(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C30H25NO3/c1-2-34-24-16-10-9-15-23(24)31-29(32)27-21-17-18-22(28(27)30(31)33)26(21)25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,21-22,27-28H,2H2,1H3/t21-,22+,27+,28-
SMILES: CCCN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC6=CC=CC(=N6)C)OCC=C)CCCCO)CCCCO)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C52H62N4O10/c1-4-26-55(51(59)63-33-37-15-7-6-8-16-37)48-32-46(54-65-34-38-20-22-41(23-21-38)56(60)61)44-30-39(17-9-11-27-57)43(19-10-12-28-58)49-45-31-42(62-35-40-18-13-14-36(3)53-40)24-25-47(45)66-52(48,50(44)49)64-29-5-2/h5-8,13-16,18,20-25,30-31,39,43,48-50,57-58H,2,4,9-12,17,19,26-29,32-35H2,1,3H3/t39-,43+,48-,49+,50+,52+/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)C2=CC3=CC=CC=C3C=C2)C(C)C
InChI: InChI=1S/C21H26O2/c1-14(2)19-11-8-15(3)12-20(19)23-21(22)18-10-9-16-6-4-5-7-17(16)13-18/h4-7,9-10,13-15,19-20H,8,11-12H2,1-3H3/t15-,19-,20-/m1/s1
SMILES: CC(C)(C)[C@@H]1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C23H23ClN4/c1-22(2,3)14-8-9-15-17(10-14)20(16-6-4-5-7-19(16)24)23(12-26,13-27)21(28)18(15)11-25/h4-7,9,14,17,20H,8,10,28H2,1-3H3/t14-,17+,20+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@H](C(O1)OC(=O)C)OS(=O)(=O)C)OCC2=CC=CC=C2
InChI: InChI=1S/C17H22O9S/c1-11(18)22-10-14-15(23-9-13-7-5-4-6-8-13)16(26-27(3,20)21)17(25-14)24-12(2)19/h4-8,14-17H,9-10H2,1-3H3/t14-,15-,16+,17?/m0/s1
SMILES: CCOC(=O)[C@]12C[C@@H]([C@]1(NC(=O)C2=O)C(=O)OCC)C3=CC=CC=C3
InChI: InChI=1S/C18H19NO6/c1-3-24-15(22)17-10-12(11-8-6-5-7-9-11)18(17,16(23)25-4-2)19-14(21)13(17)20/h5-9,12H,3-4,10H2,1-2H3,(H,19,21)/t12-,17-,18+/m1/s1
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N=[N+]=[N-])OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C31H49N3O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(44-30(38)23-18-15-14-16-19-23)24(33-34-32)21-42-31-29(37)28(36)27(35)26(45-31)22-43-46(39,40)41/h14-20,24-29,31,35-37H,2-13,21-22H2,1H3,(H,39,40,41)/b20-17+/t24-,25+,26+,27-,28-,29+,31+/m0/s1
SMILES: C#C[C@]([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)(C6=NC=CS6)O
InChI: InChI=1S/C40H39NO6S/c1-2-40(42,39-41-23-24-48-39)38-37(46-28-33-21-13-6-14-22-33)36(45-27-32-19-11-5-12-20-32)35(44-26-31-17-9-4-10-18-31)34(47-38)29-43-25-30-15-7-3-8-16-30/h1,3-24,34-38,42H,25-29H2/t34-,35-,36+,37-,38-,40+/m1/s1
SMILES: COC1=CC=CC(=C1)N2CCN(CC2)C(=O)[C@H]3[C@H](C4CCC3CC4)C(=O)O
InChI: InChI=1S/C21H28N2O4/c1-27-17-4-2-3-16(13-17)22-9-11-23(12-10-22)20(24)18-14-5-7-15(8-6-14)19(18)21(25)26/h2-4,13-15,18-19H,5-12H2,1H3,(H,25,26)/t14?,15?,18-,19+/m1/s1
SMILES: [2H]C1=CC2=C(C=C1OC)C3=C(N2)[C@@H]4C[C@H]5C[C@@H]([C@@H]4N(C5)CC3)CC
InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1/i4D
SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC4=O)C
InChI: InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20+/m1/s1
SMILES: C[C@@H]1[C@@H](CO[C@@H](O1)C[C@H]2OCC[C@H](CO2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C25H30N2O6/c1-17-21(27-25(29)19-10-6-3-7-11-19)16-32-23(33-17)14-22-30-13-12-20(15-31-22)26-24(28)18-8-4-2-5-9-18/h2-11,17,20-23H,12-16H2,1H3,(H,26,28)(H,27,29)/t17-,20-,21-,22+,23+/m1/s1
SMILES: CC1=C(C=C(C=C1)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=CC(=C(C(=C6)Cl)O)OC)Cl)CBr)Cl)Cl
InChI: InChI=1S/C29H23BrCl4N2O6/c1-12-3-4-14(9-18(12)31)36-24(38)16-6-5-15-17(21(16)25(36)39)10-28(33)26(40)35(11-30)27(41)29(28,34)22(15)13-7-19(32)23(37)20(8-13)42-2/h3-5,7-9,16-17,21-22,37H,6,10-11H2,1-2H3/t16-,17+,21-,22-,28+,29-/m0/s1
SMILES: C1[C@H]2[C@H](C[C@@H]([C@@H]1Br)Br)C(=O)N(C2=O)C3=CC=CC=C3C(=O)O
InChI: InChI=1S/C15H13Br2NO4/c16-10-5-8-9(6-11(10)17)14(20)18(13(8)19)12-4-2-1-3-7(12)15(21)22/h1-4,8-11H,5-6H2,(H,21,22)/t8-,9-,10-,11+/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)C6=CC=CC=C6C(=O)O
InChI: InChI=1S/C38H52O6/c1-33(2)18-20-38(32(42)43)21-19-36(6)25(26(38)22-33)12-13-28-35(5)16-15-29(34(3,4)27(35)14-17-37(28,36)7)44-31(41)24-11-9-8-10-23(24)30(39)40/h8-12,26-29H,13-22H2,1-7H3,(H,39,40)(H,42,43)/t26-,27-,28+,29-,35-,36+,37+,38-/m0/s1
SMILES: C[C@@H](C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O
InChI: InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1
SMILES: CCOC(=O)C1=CN=C(N=C1NC[C@@]2(CCC[C@]3([C@H]2CCC4=C3C=CC(=C4)C(C)C)C)C)SC
InChI: InChI=1S/C28H39N3O2S/c1-7-33-25(32)21-16-29-26(34-6)31-24(21)30-17-27(4)13-8-14-28(5)22-11-9-19(18(2)3)15-20(22)10-12-23(27)28/h9,11,15-16,18,23H,7-8,10,12-14,17H2,1-6H3,(H,29,30,31)/t23-,27-,28+/m0/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=C(C=C5)SC)OCC=C)CCCCO)CCCCO)C(=O)OCCC=C
InChI: InChI=1S/C43H58N2O8S/c1-6-9-26-50-42(48)45(22-7-2)39-29-37(44-49-4)35-27-30(14-10-12-23-46)34(15-11-13-24-47)40-36-28-32(52-31-16-19-33(54-5)20-17-31)18-21-38(36)53-43(39,41(35)40)51-25-8-3/h6,8,16-21,27-28,30,34,39-41,46-47H,1,3,7,9-15,22-26,29H2,2,4-5H3/t30-,34+,39-,40+,41+,43+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H](C(=C)NC(=S)N2)C(=O)NC3=CC(=C(C=C3OC)Cl)OC
InChI: InChI=1S/C23H26ClN3O6S/c1-11-19(22(28)26-14-10-15(29-2)13(24)9-16(14)30-3)20(27-23(34)25-11)12-7-17(31-4)21(33-6)18(8-12)32-5/h7-10,19-20H,1H2,2-6H3,(H,26,28)(H2,25,27,34)/t19-,20+/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)C1=NC=CC=N1
InChI: InChI=1S/C56H52N6O10/c1-68-34-35-71-55(67)61-45-25-18-38(15-14-37-16-21-42(69-2)22-17-37)36-44(45)56(53(61)66)46(51(64)59-28-30-60(31-29-59)54-57-26-9-27-58-54)48-52(65)72-49(40-12-7-4-8-13-40)47(39-10-5-3-6-11-39)62(48)50(56)41-19-23-43(24-20-41)70-33-32-63/h3-13,16-27,36,46-50,63H,28-35H2,1-2H3/t46-,47-,48-,49+,50+,56-/m1/s1
SMILES: COCC(=O)N(CC1CCCCC1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C27H37IN2O8/c1-36-16-24(33)30(14-17-6-4-3-5-7-17)21-12-19(27(35)29-8-9-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)37-2/h10-11,13,15,17,21-22,25,31,34H,3-9,12,14,16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H](CS[C@@H]1C2=CC=CC=C2)C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI: InChI=1S/C21H27N3O8S/c1-21(2,3)31-20(26)23-14(11-33-19(23)12-7-5-4-6-8-12)18(25)22-13-9-29-17-15(32-24(27)28)10-30-16(13)17/h4-8,13-17,19H,9-11H2,1-3H3,(H,22,25)/t13-,14-,15-,16+,17+,19+/m0/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@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C=CC=C6OC)O)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C42H33ClF3N3O6/c1-48(38-29(43)18-19-32(47-38)42(44,45)46)49-39(53)25-17-16-24-27(34(25)40(49)54)20-28-37(52)26(22-10-5-3-6-11-22)21-33(51)41(28,23-12-7-4-8-13-23)36(24)35-30(50)14-9-15-31(35)55-2/h3-16,18-19,21,25,27-28,34,36,50H,17,20H2,1-2H3/t25-,27+,28-,34-,36+,41-/m0/s1
SMILES: CC(C)(CCCCNS(=O)(=O)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=CC5=C(C=C4)OCO5
InChI: InChI=1S/C33H47N3O11S2/c1-33(2,14-7-8-15-34-48(3,39)40)21-36(49(41,42)24-11-12-28-29(18-24)46-22-45-28)19-27(37)26(17-23-9-5-4-6-10-23)35-32(38)47-30-20-44-31-25(30)13-16-43-31/h4-6,9-12,18,25-27,30-31,34,37H,7-8,13-17,19-22H2,1-3H3,(H,35,38)/t25-,26+,27-,30-,31+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC7=CC=CC=C7C=C6)CCCCO)CCCCO)N(CCOCCO)C(=O)C8CC8
InChI: InChI=1S/C50H64N2O10/c1-2-26-59-50-45(52(22-28-57-29-25-55)49(56)35-16-17-35)33-43(51-62-46-15-7-10-27-58-46)41-31-37(13-5-8-23-53)40(14-6-9-24-54)47(48(41)50)42-32-39(20-21-44(42)61-50)60-38-19-18-34-11-3-4-12-36(34)30-38/h2-4,11-12,18-21,30-32,35,37,40,45-48,53-55H,1,5-10,13-17,22-29,33H2/t37-,40+,45-,46?,47+,48+,50+/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)[C@@H]2[C@H]3C4=CC=CC=C4OC5=C(N3C(=O)O2)C=C(C=C5)Cl
InChI: InChI=1S/C23H16ClNO5/c1-13(26)28-16-9-6-14(7-10-16)22-21-17-4-2-3-5-19(17)29-20-11-8-15(24)12-18(20)25(21)23(27)30-22/h2-12,21-22H,1H3/t21-,22-/m1/s1
SMILES: C1[C@H]2C[C@@H]([C@@H]1CC(C(F)(F)F)(C(F)(F)F)O)[C@H]([C@@H]2O)O
InChI: InChI=1S/C11H14F6O3/c12-10(13,14)9(20,11(15,16)17)3-5-1-4-2-6(5)8(19)7(4)18/h4-8,18-20H,1-3H2/t4-,5-,6-,7+,8+/m0/s1
SMILES: CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)CO)C=C(C=C2)F
InChI: InChI=1S/C28H36FN3O3/c1-19(2)27-22-11-10-21(29)17-20(22)12-13-28(27,35-26(34)18-33)14-16-32(3)15-6-9-25-30-23-7-4-5-8-24(23)31-25/h4-5,7-8,10-11,17,19,27,33H,6,9,12-16,18H2,1-3H3,(H,30,31)/t27-,28-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)N[C@H]5CCN(C5)C(=O)OC(C)OC(=O)C6=CC=NC=C6)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O
InChI: InChI=1S/C36H44N6O11S2/c1-18-26-25(19(2)43)30(45)42(26)27(32(47)50-17-51-33(48)36(4,5)6)28(18)55-23-14-41(15-23)34-39-24(16-54-34)29(44)38-22-9-12-40(13-22)35(49)53-20(3)52-31(46)21-7-10-37-11-8-21/h7-8,10-11,16,18-20,22-23,25-26,43H,9,12-15,17H2,1-6H3,(H,38,44)/t18-,19-,20?,22+,25-,26-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)[N+]4(CCCCC4)C)CC[C@@H]5[C@@]3(C[C@@H](CC5)N6CCCCC6)C.[Br-]
InChI: InChI=1S/C30H53N2.BrH/c1-29-15-14-27-26(28(29)20-25(22-29)32(3)18-8-5-9-19-32)13-11-23-10-12-24(21-30(23,27)2)31-16-6-4-7-17-31;/h23-28H,4-22H2,1-3H3;1H/q+1;/p-1/t23-,24-,25+,26-,27+,28+,29-,30+;/m1./s1
SMILES: CCOP(=O)(COC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O
InChI: InChI=1S/C13H20N5O7P/c1-3-24-26(21,22)7-23-6-10-9(16-17-14)4-11(25-10)18-5-8(2)12(19)15-13(18)20/h5,9-11H,3-4,6-7H2,1-2H3,(H,21,22)(H,15,19,20)/t9-,10+,11+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)Br)C(=O)OC
InChI: InChI=1S/C23H20BrN3O5S/c1-31-17-6-4-3-5-15(17)19-16(11-25)22(27-21(29)20(19)23(30)32-2)33-12-18(28)26-14-9-7-13(24)8-10-14/h3-10,19-20H,12H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
SMILES: CC(=O)OC1C=C2C3CC[C@H]4CC5=C([C@@]4([C@]3(CCC2O[C@@H]1C(C)(C)O)C)C)NC6=CC=CC=C56
InChI: InChI=1S/C29H37NO4/c1-16(31)33-24-15-20-21-11-10-17-14-19-18-8-6-7-9-22(18)30-25(19)29(17,5)28(21,4)13-12-23(20)34-26(24)27(2,3)32/h6-9,15,17,21,23-24,26,30,32H,10-14H2,1-5H3/t17-,21?,23?,24?,26-,28-,29+/m0/s1
SMILES: C1=CC=C2C(=C1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H14N2O4/c15-5-9-10(16)11(17)12(18-9)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10-,11-,12-/m1/s1
SMILES: C1C=CC[C@@H]([C@H]1C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C28H24BrNO4/c29-21-17-15-20(16-18-21)26(31)19-34-28(33)25-14-8-7-13-24(25)27(32)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-12,15-18,24-25H,13-14,19H2/t24-,25-/m0/s1
SMILES: CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@]1([C@]25[C@@]6([C@@]3(CCC(=C)[C@H]6O[P@@](=O)(O5)OC)O)O4)C)O)C)O)OC(=O)C7=CC=CN7)O
InChI: InChI=1S/C26H34NO11P/c1-13(2)23(31)18(35-17(28)15-8-7-11-27-15)24(32)19(4)12-22(30)20(23,5)26(24)25(37-22)16(36-39(33,34-6)38-26)14(3)9-10-21(19,25)29/h7-8,11,13,16,18,27,29-32H,3,9-10,12H2,1-2,4-6H3/t16-,18-,19+,20-,21+,22+,23-,24-,25-,26-,39+/m1/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)O[C@@H](C)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H23NO4/c1-15-7-6-10-20-21(15)24(28)25(23(20)27)18-11-13-19(14-12-18)29-16(2)22(26)17-8-4-3-5-9-17/h3-9,11-16,20-21H,10H2,1-2H3/t15-,16+,20+,21-/m1/s1
SMILES: CO[C@@H]1[C@@H]2CC(=O)O[C@@H]2[C@H]3[C@H](O1)COC(O3)C4=CC=CC=C4
InChI: InChI=1S/C16H18O6/c1-18-16-10-7-12(17)21-13(10)14-11(20-16)8-19-15(22-14)9-5-3-2-4-6-9/h2-6,10-11,13-16H,7-8H2,1H3/t10-,11-,13+,14-,15?,16+/m1/s1
SMILES: C/C(=C\CN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)O)/C#C
InChI: InChI=1S/C22H27NO/c1-3-16(2)9-12-23-13-11-22-10-5-4-6-19(22)21(23)14-17-7-8-18(24)15-20(17)22/h1,7-9,15,19,21,24H,4-6,10-14H2,2H3/b16-9+/t19-,21-,22-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C4=C(C=CC(=C4)C(=O)O)N[C@H]3C5=CC=CC=C5F
InChI: InChI=1S/C21H20FNO2/c22-16-4-2-1-3-14(16)20-19-12-6-5-11(9-12)18(19)15-10-13(21(24)25)7-8-17(15)23-20/h1-4,7-8,10-12,18-20,23H,5-6,9H2,(H,24,25)/t11-,12+,18+,19-,20-/m0/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)O)O
InChI: InChI=1S/C20H23F3N4O8/c21-20(22,23)35-11-3-1-10(2-4-11)25-19(34)27-13-7-9(8-14(28)16(13)31)18(33)26-12(17(24)32)5-6-15(29)30/h1-4,7,12-14,16,28,31H,5-6,8H2,(H2,24,32)(H,26,33)(H,29,30)(H2,25,27,34)/t12-,13+,14+,16+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)C(=O)O)O)O)O)O
InChI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-11-8(21)7(20)10(13(23)24)33-14(11)25/h1-2,4,6-12,14,19-22,25H,3H2,(H,23,24)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11-,12-,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H27NO5/c1-17-7-5-6-10-21(17)25-22(26)15-30-23(27)16-29-20-13-11-19(12-14-20)24(28)18-8-3-2-4-9-18/h2-4,8-9,11-14,17,21H,5-7,10,15-16H2,1H3,(H,25,26)/t17-,21-/m1/s1
SMILES: CC1(O[C@H]2[C@H]([C@H](S[C@@H]([C@@H]([C@@H]2O1)O)CC3=CC=CC=C3)CC4=CC=CC=C4)O)C
InChI: InChI=1S/C23H28O4S/c1-23(2)26-21-19(24)17(13-15-9-5-3-6-10-15)28-18(20(25)22(21)27-23)14-16-11-7-4-8-12-16/h3-12,17-22,24-25H,13-14H2,1-2H3/t17-,18-,19+,20+,21+,22+/m1/s1
SMILES: COC(=O)[C@]1(C[C@@H]2[C@@H]([C@H](O1)/C=C/C=O)O[C@@]3(CCCCO3)[C@@]4(O2)CCCCO4)O
InChI: InChI=1S/C20H28O9/c1-24-17(22)18(23)13-15-16(14(27-18)7-6-10-21)29-20(9-3-5-12-26-20)19(28-15)8-2-4-11-25-19/h6-7,10,14-16,23H,2-5,8-9,11-13H2,1H3/b7-6+/t14-,15-,16-,18-,19+,20+/m1/s1
SMILES: C[C@H]1[C@H](S[C@@H](CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H18OS/c1-13-16(19)12-17(14-8-4-2-5-9-14)20-18(13)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@H]3CC[C@H](CC3=C(N2C1=O)C(=O)O)OC)O.CC1(CCC2(CCC(N=C2N1)(C)C)C)C.Cl
InChI: InChI=1S/C14H19NO5.C13H24N2.ClH/c1-6(16)10-11-8-4-3-7(20-2)5-9(8)12(14(18)19)15(11)13(10)17;1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11;/h6-8,10-11,16H,3-5H2,1-2H3,(H,18,19);6-9H2,1-5H3,(H,14,15);1H/t6-,7-,8+,10-,11-;;/m1../s1
SMILES: CCCOC1=C2CC3=CC(=CC(=C3OCCC)CC4=C(C(=CC=C4)CC5=C(C(=CC(=C5)CCCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC1=CC=C2)OCCC)OCCC)CCCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C58H80O16/c1-5-19-67-53-37-15-9-16-38(53)30-42-26-36(14-12-24-72-58-52(66)50(64)48(62)46(34-60)74-58)28-44(56(42)70-22-8-4)32-40-18-10-17-39(54(40)68-20-6-2)31-43-27-35(25-41(29-37)55(43)69-21-7-3)13-11-23-71-57-51(65)49(63)47(61)45(33-59)73-57/h9-10,15-18,25-28,45-52,57-66H,5-8,11-14,19-24,29-34H2,1-4H3/t45-,46-,47-,48-,49+,50+,51-,52-,57-,58-/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)O)C2=CC=CC3=C2CC4=CC=CC=C43)CCOCCOCCO
InChI: InChI=1S/C27H32O7/c1-2-33-27-22(10-12-31-14-15-32-13-11-28)24(17-25(34-27)26(29)30)21-9-5-8-20-19-7-4-3-6-18(19)16-23(20)21/h3-9,17,22,24,27-28H,2,10-16H2,1H3,(H,29,30)/t22-,24+,27+/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@@H]([C@@]3([C@@H]2CO)O)N4C)N
InChI: InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21)13-7(16(13)2)3-17(14)10(8)11(5)19/h6-7,13,18,21H,3-4,15H2,1-2H3/t6-,7-,13+,14-,16?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H](COC1=O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC
InChI: InChI=1S/C24H26O10/c1-12(25)31-10-16-15(9-32-24(16)27)21(13-5-17(28-2)22(26)18(6-13)29-3)14-7-19(30-4)23-20(8-14)33-11-34-23/h5-8,15-16,21,26H,9-11H2,1-4H3/t15-,16-,21?/m1/s1
SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)[C@@H]3[C@H]4CC=C[C@@H]4C5=C(N3)C=CC(=C5)F
InChI: InChI=1S/C22H23FN2O3S/c23-16-6-9-21-20(14-16)18-2-1-3-19(18)22(24-21)15-4-7-17(8-5-15)29(26,27)25-10-12-28-13-11-25/h1-2,4-9,14,18-19,22,24H,3,10-13H2/t18-,19-,22+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3C4=C(CS3(=O)=O)C5=C(C=CC(=C5)CCN6C=C[N+](=C6)C)C=C4)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C28H30N4O6S/c1-16-21(26(28(35)36)32-25(16)24(17(2)33)27(32)34)13-31-23-7-6-19-5-4-18(8-9-30-11-10-29(3)15-30)12-20(19)22(23)14-39(31,37)38/h4-7,10-12,15-17,24-25,33H,8-9,13-14H2,1-3H3/p+1/t16-,17+,24+,25+/m0/s1