EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7-,8+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI: InChI=1S/C23H26N2O2/c1-16-4-3-5-22(17(16)2)25-23(26)15-27-21-12-10-20(11-13-21)19-8-6-18(14-24)7-9-19/h6-13,16-17,22H,3-5,15H2,1-2H3,(H,25,26)/t16-,17-,22+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](N(O[C@]1(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)F)C)C2=CC=CC=C2
InChI: InChI=1S/C18H15ClF11NO3/c1-3-33-12(32)10-11(9-7-5-4-6-8-9)31(2)34-13(10,20)14(21,22)15(23,24)16(25,26)17(27,28)18(19,29)30/h4-8,10-11H,3H2,1-2H3/t10-,11+,13+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCC3
InChI: InChI=1S/C21H30N2O5S/c1-16-8-3-4-11-19(16)22-20(24)15-28-21(25)17-9-7-10-18(14-17)29(26,27)23-12-5-2-6-13-23/h7,9-10,14,16,19H,2-6,8,11-13,15H2,1H3,(H,22,24)/t16-,19+/m1/s1
SMILES: C[Si](C)(C)NC1=NC(=O)N(C=C1F)C2C[C@@H]([C@H](S2)COCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C27H34FN3O3SSi/c1-36(2,3)30-26-23(28)15-31(27(32)29-26)25-14-22(18-33-16-20-10-6-4-7-11-20)24(35-25)19-34-17-21-12-8-5-9-13-21/h4-13,15,22,24-25H,14,16-19H2,1-3H3,(H,29,30,32)/t22-,24-,25?/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](NC(=O)N([C@@]1(C(F)(F)F)O)C)C2=CC=CC=C2Cl
InChI: InChI=1S/C15H16ClF3N2O4/c1-3-25-12(22)10-11(8-6-4-5-7-9(8)16)20-13(23)21(2)14(10,24)15(17,18)19/h4-7,10-11,24H,3H2,1-2H3,(H,20,23)/t10-,11+,14-/m1/s1
SMILES: CCC\1=C(/C/2=C/C3=C(C(=C([N-]3)/C=C\4/[C@H]([C@@H](C([N-]4)C5=C6C(=C([C@@H]5C(=O)OC)O)C(=C([N-]6)/C=C1\[N-]2)C)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C.[Mg+2]
InChI: InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51-52,61H,1,14-25,27H2,2-12H3;/q-4;+2/b34-26+,43-29-,44-28-,47-30-;/t32-,33+,37+,41+,51-,52?;/m1./s1
SMILES: C[C@@H]1C=CC(=C[C@H]2C=C[C@@H]3[C@H]([C@]2(C=CC(=CC=CC(=O)O[C@H]1[C@H](C)[C@@H]([C@@H](C)NC(=O)C)O)C)C)C[C@@H](C[C@@H]3OC(=O)N)OC)C
InChI: InChI=1S/C36H52N2O7/c1-21-10-9-11-32(40)45-34(24(4)33(41)25(5)38-26(6)39)23(3)13-12-22(2)18-27-14-15-29-30(36(27,7)17-16-21)19-28(43-8)20-31(29)44-35(37)42/h9-18,23-25,27-31,33-34,41H,19-20H2,1-8H3,(H2,37,42)(H,38,39)/t23-,24-,25-,27-,28+,29-,30-,31+,33+,34-,36+/m1/s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC[C@@H]([C@@]34CC(=O)OC4)C(=O)SC5=CC=CC=C5OC)C)(C)C)OS(=O)(=O)C
InChI: InChI=1S/C30H42O7S2/c1-27(2)22-13-16-29(4)23(28(22,3)15-14-24(27)37-39(6,33)34)12-11-19(30(29)17-25(31)36-18-30)26(32)38-21-10-8-7-9-20(21)35-5/h7-10,19,22-24H,11-18H2,1-6H3/t19-,22?,23-,24+,28+,29-,30+/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)CNC(=O)CCCC(=O)O)CN4C=NC5=CC=CC=C54
InChI: InChI=1S/C32H35N3O6/c1-21-28(18-35-20-34-26-5-2-3-6-27(26)35)40-32(41-31(21)24-13-11-23(19-36)12-14-24)25-15-9-22(10-16-25)17-33-29(37)7-4-8-30(38)39/h2-3,5-6,9-16,20-21,28,31-32,36H,4,7-8,17-19H2,1H3,(H,33,37)(H,38,39)/t21-,28+,31+,32+/m0/s1
SMILES: CC1=CC=CC2=[N+](C=NN12)CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=NSC(=N5)N)SC3)C(=O)[O-]
InChI: InChI=1S/C20H19N9O5S2/c1-9-4-3-5-11-27(8-22-29(9)11)6-10-7-35-18-13(17(31)28(18)14(10)19(32)33)23-16(30)12(25-34-2)15-24-20(21)36-26-15/h3-5,8,13,18H,6-7H2,1-2H3,(H3-,21,23,24,26,30,32,33)/b25-12-/t13-,18-/m1/s1
SMILES: C1[C@H]([C@@H](C2=CC=CC=C21)NC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)C(=O)C5=C(C=CC=C5O)C(=O)O)O
InChI: InChI=1S/C31H23NO10/c33-18-10-8-15(9-11-18)29(38)32-27-19-5-2-1-4-16(19)14-24(27)42-31(41)17-12-22(35)26(23(36)13-17)28(37)25-20(30(39)40)6-3-7-21(25)34/h1-13,24,27,33-36H,14H2,(H,32,38)(H,39,40)/t24-,27-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NC(C)(C)C
InChI: InChI=1S/C17H27N3O5/c1-11-7-5-6-8-17(11)14(23)20(15(24)19-17)9-13(22)25-10-12(21)18-16(2,3)4/h11H,5-10H2,1-4H3,(H,18,21)(H,19,24)/t11-,17+/m0/s1
SMILES: CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@@](N(C1=O)C(=O)NCCO)(CC4=CC=CC=C4)C(=O)NCCOC)C(=O)N(C3=O)C5=CC=CC=C5
InChI: InChI=1S/C33H38N4O7/c1-3-23-24-14-15-25-26(30(41)36(28(25)39)22-12-8-5-9-13-22)27(24)33(31(42)34-17-19-44-2,20-21-10-6-4-7-11-21)37(29(23)40)32(43)35-16-18-38/h4-13,25-27,38H,3,14-20H2,1-2H3,(H,34,42)(H,35,43)/t25-,26-,27+,33+/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C(=CC=C8)I
InChI: InChI=1S/C26H25IN2O3/c27-17-3-1-2-15-16-11-26(31)19-10-14-6-7-18(30)23-20(14)25(26,8-9-29(19)12-13-4-5-13)24(32-23)22(16)28-21(15)17/h1-3,6-7,13,19,24,28,30-31H,4-5,8-12H2/t19?,24-,25-,26+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)ON3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5)C
InChI: InChI=1S/C19H23NO6S/c1-18(2)12-5-6-19(18,13(21)8-12)9-27(24,25)26-20-16(22)14-10-3-4-11(7-10)15(14)17(20)23/h3-4,10-12,14-15H,5-9H2,1-2H3/t10-,11+,12-,14-,15+,19-/m1/s1
SMILES: C[C@]1(C[C@@H]2[C@@H](C2(C)C)C[C@H]1SC3=NN(N=N3)C4=CC=CC=C4)Cl
InChI: InChI=1S/C17H21ClN4S/c1-16(2)12-9-14(17(3,18)10-13(12)16)23-15-19-21-22(20-15)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13+,14+,17+/m0/s1
SMILES: C[C@H]1CCC2=C([C@@H]3C[C@](C[C@H]12)(C(=O)O3)C(=O)OC)C
InChI: InChI=1S/C15H20O4/c1-8-4-5-10-9(2)12-7-15(6-11(8)10,13(16)18-3)14(17)19-12/h8,11-12H,4-7H2,1-3H3/t8-,11+,12-,15-/m0/s1
SMILES: C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)/C=C\SC
InChI: InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,17H,6-7,11H2,1-5H3/b9-8-/t13-,17+,19+/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)NCC3=CC(=CC=C3)C(F)(F)F
InChI: InChI=1S/C17H20F3NO/c18-17(19,20)15-3-1-2-12(8-15)10-21-16(22)9-14-7-11-4-5-13(14)6-11/h1-3,8,11,13-14H,4-7,9-10H2,(H,21,22)/t11-,13-,14+/m0/s1
SMILES: CCSC(=O)[C@@H]1CN=C2C([C@@H]1C3=CC=CC=C3)C(=O)C4=CC=CC=C42
InChI: InChI=1S/C21H19NO2S/c1-2-25-21(24)16-12-22-19-14-10-6-7-11-15(14)20(23)18(19)17(16)13-8-4-3-5-9-13/h3-11,16-18H,2,12H2,1H3/t16-,17-,18?/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@@H](C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)OC)N[C@@H](CC6=CC=CC=C6)C(=O)O
InChI: InChI=1S/C27H30N2O5/c1-29-13-12-26-22-17-8-9-20(30)23(22)34-24(26)18(10-11-27(26,33-2)21(29)15-17)28-19(25(31)32)14-16-6-4-3-5-7-16/h3-11,18-19,21,24,28,30H,12-15H2,1-2H3,(H,31,32)/t18-,19+,21-,24+,26+,27-/m1/s1
SMILES: CCOC1=C(C=C(C=C1)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)OCC
InChI: InChI=1S/C21H25NO4/c1-3-25-16-8-5-13(11-17(16)26-4-2)9-10-22-20(23)18-14-6-7-15(12-14)19(18)21(22)24/h5-8,11,14-15,18-19H,3-4,9-10,12H2,1-2H3/t14-,15+,18-,19+
SMILES: COC1=CC=CC(=C1)C(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C19H19NO6/c1-25-13-6-4-5-12(9-13)16(21)11-26-17(22)10-20-18(23)14-7-2-3-8-15(14)19(20)24/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)OC(=O)CCC(=O)O)C
InChI: InChI=1S/C25H38O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h15-20,23,27H,4-13H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,20?,23-,24+,25-/m1/s1
SMILES: CCCCCCC1(OCCO1)CCCCCC/C=C/C[C@@H]2[C@H]3[C@@](C(=O)O2)(N=C(O3)C4=CC=CC=C4)COCOC
InChI: InChI=1S/C32H47NO7/c1-3-4-5-15-20-31(37-22-23-38-31)21-16-10-8-6-7-9-14-19-27-28-32(30(34)39-27,24-36-25-35-2)33-29(40-28)26-17-12-11-13-18-26/h9,11-14,17-18,27-28H,3-8,10,15-16,19-25H2,1-2H3/b14-9+/t27-,28+,32+/m1/s1
SMILES: CC(CCCCl)(C/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
InChI: InChI=1S/C20H33ClO5/c1-20(26,12-7-13-21)11-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-10-19(24)25/h2,4,6,9,15-18,22-23,26H,3,5,7-8,10-14H2,1H3,(H,24,25)/b4-2-,9-6+/t15-,16-,17+,18-,20?/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C=CC8=CC(=C(C(=C8)OC)O)OC)C(=O)N(C7=O)C9=CC=C(C=C9)Cl)C
InChI: InChI=1S/C44H38Cl2N4O7S/c1-21-28-18-24(46)9-15-35(28)58-39(21)32-20-36(48(3)47-32)50-41(53)31-19-29-26(12-13-27-37(29)42(54)49(40(27)52)25-10-7-23(45)8-11-25)30(44(31,2)43(50)55)14-6-22-16-33(56-4)38(51)34(17-22)57-5/h6-12,14-18,20,27,29-31,37,51H,13,19H2,1-5H3/t27-,29+,30-,31-,37-,44-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NCC4=CC=C(C=C4)F)CCC5[C@@]3(C=CC6=NC=CN56)C
InChI: InChI=1S/C28H34FN3O/c1-27-13-11-22-20(7-10-24-28(22,2)14-12-25-30-15-16-32(24)25)21(27)8-9-23(27)26(33)31-17-18-3-5-19(29)6-4-18/h3-6,12,14-16,20-24H,7-11,13,17H2,1-2H3,(H,31,33)/t20-,21-,22-,23+,24?,27-,28+/m0/s1
SMILES: C[C@H]1[C@@H]([C@@](C[C@H]([C@@]2(C(CC[C@@]13C2C(=O)CC3)C)C)OC(=O)CC(=O)CSC45CCN(CC4)CC5)(C)C=C)O
InChI: InChI=1S/C31H47NO5S/c1-6-28(4)18-24(37-25(35)17-22(33)19-38-30-11-14-32(15-12-30)16-13-30)29(5)20(2)7-9-31(21(3)27(28)36)10-8-23(34)26(29)31/h6,20-21,24,26-27,36H,1,7-19H2,2-5H3/t20?,21-,24+,26?,27-,28-,29-,31-/m0/s1
SMILES: COC1=CC=C(C=C1)N[C@H]2CS(=O)(=O)C[C@@H]2NCC3=CC=CC=C3
InChI: InChI=1S/C18H22N2O3S/c1-23-16-9-7-15(8-10-16)20-18-13-24(21,22)12-17(18)19-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3/t17-,18-/m0/s1
SMILES: C[C@H]1CCC[C@@H](N1C)C#C[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
InChI: InChI=1S/C22H33NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-10,13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
SMILES: CC[N+]1(CC[C@@]23CC(=O)C(=C[C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)C
InChI: InChI=1S/C21H27NO4/c1-5-22(2)9-8-21-12-16(23)18(26-4)11-14(21)15(22)10-13-6-7-17(25-3)20(24)19(13)21/h6-7,11,14-15H,5,8-10,12H2,1-4H3/p+1/t14-,15-,21+,22?/m0/s1
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI: InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25H,9,11-19H2,1-8H3/t21-,22-,25+,28-,29-,30+/m1/s1
SMILES: CC(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C31H38N2O.C6H8O7/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-,31-;/m0./s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CCCC(=O)O
InChI: InChI=1S/C35H54O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h11,23-26H,8-10,12-21H2,1-7H3,(H,36,37)(H,39,40)/t23?,24?,25?,26-,32-,33+,34+,35-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C(=O)OC)O
InChI: InChI=1S/C35H27Cl2F3N4O8/c1-51-25-11-15(3-10-24(25)45)27-19-8-9-20-26(31(48)43(29(20)46)33(50)52-2)21(19)13-22-30(47)44(32(49)34(22,27)16-4-6-18(36)7-5-16)42-28-23(37)12-17(14-41-28)35(38,39)40/h3-8,10-12,14,20-22,26-27,45H,9,13H2,1-2H3,(H,41,42)/t20-,21+,22-,26-,27-,34+/m0/s1
SMILES: CCOC(=O)[C@H]1C[C@@]2(C3=C(C(=CC(=C3)Br)C)NC2=O)N4[C@H]1CCC4
InChI: InChI=1S/C18H21BrN2O3/c1-3-24-16(22)12-9-18(21-6-4-5-14(12)21)13-8-11(19)7-10(2)15(13)20-17(18)23/h7-8,12,14H,3-6,9H2,1-2H3,(H,20,23)/t12-,14-,18-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O.C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C9H11IN2O5.C9H13N3O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h2,5-7,13-14H,1,3H2,(H,11,15,16);1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t5-,6+,7+;4-,6-,7+,8-/m01/s1
SMILES: C[C@H]1CN2[C@@H]([C@@H](O1)C)C3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)OC(OC3=O)(C)C
InChI: InChI=1S/C19H22N2O7/c1-10-9-20-14-6-5-13(21(24)25)7-12(14)8-19(15(20)11(2)26-10)16(22)27-18(3,4)28-17(19)23/h5-7,10-11,15H,8-9H2,1-4H3/t10-,11-,15-/m0/s1
SMILES: CCCC1=NN(N=C1CCC)[C@H]2C[C@H]3C(=O)N[C@]4(C[C@H]4/C=C\CCCCC[C@@H](C(=O)N3C2)NC(=O)OC(C)(C)C)C(=O)O
InChI: InChI=1S/C31H48N6O6/c1-6-13-22-23(14-7-2)35-37(34-22)21-17-25-26(38)33-31(28(40)41)18-20(31)15-11-9-8-10-12-16-24(27(39)36(25)19-21)32-29(42)43-30(3,4)5/h11,15,20-21,24-25H,6-10,12-14,16-19H2,1-5H3,(H,32,42)(H,33,38)(H,40,41)/b15-11-/t20-,21+,24+,25+,31+/m1/s1
SMILES: CCCC[C@H]1[C@@H](C(=O)[C@H]2[C@@H]1[C@H]3C[C@@H]2C=C3)CCC
InChI: InChI=1S/C17H26O/c1-3-5-7-13-14(6-4-2)17(18)16-12-9-8-11(10-12)15(13)16/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13+,14+,15-,16-/m1/s1
SMILES: C1CC=C2[C@@H](C1)[C@H](C(C(=N)[C@H]2C#N)(C#N)C#N)C3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C23H18N4/c24-12-20-17-9-3-4-10-19(17)21(23(13-25,14-26)22(20)27)18-11-5-7-15-6-1-2-8-16(15)18/h1-2,5-9,11,19-21,27H,3-4,10H2/t19-,20+,21-/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)CSCNC(=O)CC7=CC=C(C=C7)N(C)CC8=CN=C9C(=NC(=NC9=N8)N)N)C(=O)O)O)C)O)F)C
InChI: InChI=1S/C46H53FN10O8S2/c1-22-13-30-29-10-7-25-15-28(58)11-12-43(25,2)45(29,47)31(59)16-44(30,3)46(22,65)41(64)53-34-38(61)57-35(40(62)63)24(20-67-39(34)57)19-66-21-51-32(60)14-23-5-8-27(9-6-23)56(4)18-26-17-50-33-36(48)54-42(49)55-37(33)52-26/h5-6,8-9,11-12,15,17,22,29-31,34,39,59,65H,7,10,13-14,16,18-21H2,1-4H3,(H,51,60)(H,53,64)(H,62,63)(H4,48,49,52,54,55)/t22-,29+,30+,31+,34-,39-,43+,44+,45+,46+/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]CC4=CNC5=CC=CC=C54
InChI: InChI=1S/C23H25N3O5/c1-28-16-8-6-15(7-9-16)26-23(27)31-20-13-30-21-19(12-29-22(20)21)25-11-14-10-24-18-5-3-2-4-17(14)18/h2-10,19-22,24-25H,11-13H2,1H3,(H,26,27)/p+1/t19-,20+,21+,22+/m0/s1
SMILES: C=CCN1C2=C(C=C(C=C2)Br)[C@]3(C1=O)[C@H](CC(=O)O3)C4=CC=CC=C4
InChI: InChI=1S/C20H16BrNO3/c1-2-10-22-17-9-8-14(21)11-16(17)20(19(22)24)15(12-18(23)25-20)13-6-4-3-5-7-13/h2-9,11,15H,1,10,12H2/t15-,20+/m1/s1
SMILES: CCOC(=O)C1=C(NC2=C([C@@H]1C3=CC4=C(C=C3Br)OCO4)C(=O)[C@@H]([C@@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C23H24BrNO7/c1-5-30-23(28)18-11(3)25-14-6-10(2)17(22(27)29-4)21(26)20(14)19(18)12-7-15-16(8-13(12)24)32-9-31-15/h7-8,10,17,19,25H,5-6,9H2,1-4H3/t10-,17-,19-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1OC2=CC=CC(=C2O)C3=NC4=C(N3)C=C(C(=C4)C(=N)N)F
InChI: InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C23H23NO4/c1-14-3-6-16(7-4-14)23(27)28-18-10-8-17(9-11-18)24-21(25)19-12-5-15(2)13-20(19)22(24)26/h3-4,6-11,15,19-20H,5,12-13H2,1-2H3/t15-,19+,20-/m1/s1
SMILES: CC1(O[C@@H]2CO[C@]3(CN(C(=O)O3)C(=O)N(C)C)[C@H]([C@@H]2O1)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C19H34N2O7Si/c1-17(2,3)29(8,9)28-14-13-12(25-18(4,5)26-13)10-24-19(14)11-21(16(23)27-19)15(22)20(6)7/h12-14H,10-11H2,1-9H3/t12-,13-,14+,19+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C34H41N3O4Si/c1-33(2,3)42(4,5)40-24-29-28(23-31(41-29)37-22-21-30(38)35-32(37)39)36-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-22,28-29,31,36H,23-24H2,1-5H3,(H,35,38,39)/t28-,29+,31+/m0/s1
SMILES: C[C@@H](C[C@@H](C)C[C@H](C)C(=O)C#C/C=C/C[C@@H]([C@@H]1CCC[C@H]1COCOCCOC)O)C[C@H](C)[C@H](CC(=O)O)OCOC
InChI: InChI=1S/C33H56O9/c1-24(17-25(2)19-27(4)32(20-33(36)37)42-22-39-6)18-26(3)30(34)13-8-7-9-14-31(35)29-12-10-11-28(29)21-41-23-40-16-15-38-5/h7,9,24-29,31-32,35H,10-12,14-23H2,1-6H3,(H,36,37)/b9-7+/t24-,25+,26+,27+,28+,29-,31+,32+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H](O2)C3=NC=CS3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C29H29NO4S/c1-4-10-22(11-5-1)18-31-21-25-26(32-19-23-12-6-2-7-13-23)27(28(34-25)29-30-16-17-35-29)33-20-24-14-8-3-9-15-24/h1-17,25-28H,18-21H2/t25-,26-,27+,28+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C18H17N3O4S/c19-26(24,25)11-8-9-16-15(10-11)12-5-3-6-13(12)18(20-16)14-4-1-2-7-17(14)21(22)23/h1-5,7-10,12-13,18,20H,6H2,(H2,19,24,25)/t12-,13-,18+/m0/s1
SMILES: CN1C2=C([C@H]([C@H]3C(=N2)C4=CC=CC=C4C3=O)C5=CC(=C(C=C5)OC)OC)C(=O)N(C1=O)C
InChI: InChI=1S/C24H21N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11,17-18H,1-4H3/t17-,18-/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)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)SCCC6=CC=NC=C6
InChI: InChI=1S/C44H55N3O7S/c1-3-25-51-44-40(55-26-20-31-18-21-45-22-19-31)29-38(47-52-4-2)36-27-33(14-8-10-23-48)35(15-9-11-24-49)41(42(36)44)37-28-34(16-17-39(37)54-44)53-43(50)46-30-32-12-6-5-7-13-32/h3,5-7,12-13,16-19,21-22,27-28,33,35,40-42,48-49H,1,4,8-11,14-15,20,23-26,29-30H2,2H3,(H,46,50)/t33-,35+,40-,41+,42+,44+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC=C(C=C3)Br
InChI: InChI=1S/C17H20BrN3O3/c1-11-4-2-3-9-17(11)15(23)21(16(24)20-17)10-14(22)19-13-7-5-12(18)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,19,22)(H,20,24)/t11-,17-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(CO)O)C)O
InChI: InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,18?,19+,20-,21-/m0/s1
SMILES: C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)C[C@@H]5[C@@H]1C(=C(C5=O)O)C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C
InChI: InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC3[C@@H]([C@H]([C@@H](CS3)OC(=O)OC)OC(=O)OC)OC(=O)OC
InChI: InChI=1S/C21H22O12S/c1-10-7-15(22)30-13-8-11(5-6-12(10)13)29-18-17(33-21(25)28-4)16(32-20(24)27-3)14(9-34-18)31-19(23)26-2/h5-8,14,16-18H,9H2,1-4H3/t14-,16+,17-,18?/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)C3=CC=C(C=C3)Cl)C(=O)OC
InChI: InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15+/m0/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C18H15Cl2N3O2/c1-10-14(17(24)22-11-6-3-2-4-7-11)16(23-18(25)21-10)15-12(19)8-5-9-13(15)20/h2-9,14,16H,1H2,(H,22,24)(H2,21,23,25)/t14-,16-/m1/s1
SMILES: CC1(OCC(CO1)/C=C/2\CC[C@H]3[C@H]2C[C@H]([C@@H]3O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C[Si]C6=CC=CC=C6)C
InChI: InChI=1S/C38H48O3Si2/c1-37(2,3)43(32-17-11-7-12-18-32,33-19-13-8-14-20-33)41-36-30(27-42-31-15-9-6-10-16-31)24-35-29(21-22-34(35)36)23-28-25-39-38(4,5)40-26-28/h6-20,23,28,30,34-36H,21-22,24-27H2,1-5H3/b29-23+/t30-,34-,35-,36-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(C[C@H]6CCCO6)C(=O)CC7=CC(=C(C=C7)OC)OC)O)C(=C5)C(=O)C8=CC=C(O8)C9=C(C=CC(=C9)C(F)(F)F)Cl)O)C
InChI: InChI=1S/C49H55ClF3NO8/c1-44-16-13-31(55)25-46(44)19-20-48(34(26-46)43(57)38-12-11-36(62-38)33-24-30(49(51,52)53)8-9-35(33)50)40(44)14-17-45(2)41(48)15-18-47(45,58)28-54(27-32-6-5-21-61-32)42(56)23-29-7-10-37(59-3)39(22-29)60-4/h7-12,19-20,22,24,26,31-32,40-41,55,58H,5-6,13-18,21,23,25,27-28H2,1-4H3/t31?,32-,40-,41-,44-,45+,46+,47-,48-/m1/s1
SMILES: CC(=NO[C@@H]1C([C@@]([C@H](C(=N1)Br)C#N)(C#N)C(=O)N)(C)C)C
InChI: InChI=1S/C13H16BrN5O2/c1-7(2)19-21-11-12(3,4)13(6-16,10(17)20)8(5-15)9(14)18-11/h8,11H,1-4H3,(H2,17,20)/t8-,11+,13+/m0/s1
SMILES: C[C@@]1(C(=O)N(C(=O)N1)[C@H]2CS(=O)(=O)C[C@@H]2O)C3=CC=C(C=C3)OC(F)F
InChI: InChI=1S/C15H16F2N2O6S/c1-15(8-2-4-9(5-3-8)25-13(16)17)12(21)19(14(22)18-15)10-6-26(23,24)7-11(10)20/h2-5,10-11,13,20H,6-7H2,1H3,(H,18,22)/t10-,11-,15-/m0/s1
SMILES: CC1=C[C@@H]([C@@](C(=O)C1=O)(C=C)NC(=O)C(Cl)(Cl)Cl)[C@H]2COC(O2)(C)C
InChI: InChI=1S/C16H18Cl3NO5/c1-5-15(20-13(23)16(17,18)19)9(6-8(2)11(21)12(15)22)10-7-24-14(3,4)25-10/h5-6,9-10H,1,7H2,2-4H3,(H,20,23)/t9-,10-,15-/m1/s1
SMILES: CC(=O)CC(=O)N1[C@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
InChI: InChI=1S/C14H21NO4S/c1-9(16)6-12(17)15-11-7-10-4-5-14(11,13(10,2)3)8-20(15,18)19/h10-11H,4-8H2,1-3H3/t10-,11+,14-/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H]1CN(C[C@@H]2COC(O2)(C)C)C(=O)C3=CN=CC=C3
InChI: InChI=1S/C19H26N2O5/c1-4-24-18(23)16-8-14(16)10-21(11-15-12-25-19(2,3)26-15)17(22)13-6-5-7-20-9-13/h5-7,9,14-16H,4,8,10-12H2,1-3H3/t14-,15-,16-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)COC(=O)C3=CC=C(C=C3)N4C=CC=C4
InChI: InChI=1S/C22H26N2O3/c25-21(24-15-5-7-17-6-1-2-8-20(17)24)16-27-22(26)18-9-11-19(12-10-18)23-13-3-4-14-23/h3-4,9-14,17,20H,1-2,5-8,15-16H2/t17-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)CN2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4)N=N2
InChI: InChI=1S/C18H16N4O2/c1-12-7-9-13(10-8-12)11-21-16-15(19-20-21)17(23)22(18(16)24)14-5-3-2-4-6-14/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
SMILES: C1CN([C@H]2[C@@H]1N(C(=O)N(C2=O)C3=CC(=CC=C3)F)CC4=CC=CS4)C(=O)CCCC(=O)O
InChI: InChI=1S/C22H22FN3O5S/c23-14-4-1-5-15(12-14)26-21(30)20-17(25(22(26)31)13-16-6-3-11-32-16)9-10-24(20)18(27)7-2-8-19(28)29/h1,3-6,11-12,17,20H,2,7-10,13H2,(H,28,29)/t17-,20+/m1/s1
SMILES: CC1=C[C@H]2[C@H](C2(C)C)C[C@@H]1COC(=O)C[NH+]3CCCCC3
InChI: InChI=1S/C18H29NO2/c1-13-9-15-16(18(15,2)3)10-14(13)12-21-17(20)11-19-7-5-4-6-8-19/h9,14-16H,4-8,10-12H2,1-3H3/p+1/t14-,15+,16-/m1/s1
SMILES: CCC1=C[C@@H]2C[C@@](C3=C(CCN(C1)C2O)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI: InChI=1S/C46H56N4O9/c1-8-27-21-28-24-45(41(53)57-6,36-30(15-19-50(25-27)37(28)52)29-13-10-11-14-33(29)47-36)32-22-31-34(23-35(32)56-5)48(4)39-44(31)17-20-49-18-12-16-43(9-2,38(44)49)40(59-26(3)51)46(39,55)42(54)58-7/h10-14,16,21-23,28,37-40,47,52,55H,8-9,15,17-20,24-25H2,1-7H3/t28-,37?,38+,39-,40-,43-,44-,45+,46+/m1/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)NCCNC(=O)CCC3=CC(=C(C=C3)O)[125I])NC(=O)N2
InChI: InChI=1S/C21H29IN4O5S/c22-14-11-13(5-7-16(14)27)6-8-19(29)24-10-9-23-18(28)4-2-1-3-17-20-15(12-32(17)31)25-21(30)26-20/h5,7,11,15,17,20,27H,1-4,6,8-10,12H2,(H,23,28)(H,24,29)(H2,25,26,30)/t15-,17-,20-,32?/m0/s1/i22-2
SMILES: C1CO[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)F)C4=CC=CO4
InChI: InChI=1S/C15H14FNO2/c16-9-3-4-12-11(8-9)15-10(5-7-19-15)14(17-12)13-2-1-6-18-13/h1-4,6,8,10,14-15,17H,5,7H2/t10-,14+,15+/m0/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@H](C2=C(NC1=C)NC(=O)NC2=O)C3=CN(N=C3C4=CC=CC=C4)CCC#N
InChI: InChI=1S/C24H24N6O4/c1-13(2)34-23(32)17-14(3)26-21-19(22(31)28-24(33)27-21)18(17)16-12-30(11-7-10-25)29-20(16)15-8-5-4-6-9-15/h4-6,8-9,12-13,17-18H,3,7,11H2,1-2H3,(H3,26,27,28,31,33)/t17-,18+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)OCC3=C(ON=C3C)C
InChI: InChI=1S/C23H30N2O5/c1-14-6-5-7-21(15(14)2)24-22(26)13-29-23(27)18-8-10-19(11-9-18)28-12-20-16(3)25-30-17(20)4/h8-11,14-15,21H,5-7,12-13H2,1-4H3,(H,24,26)/t14-,15+,21-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCN2[C@@H](CCC2=O)C)C(C)C
InChI: InChI=1S/C16H29NO2/c1-11(2)14-7-5-12(3)9-15(14)19-10-17-13(4)6-8-16(17)18/h11-15H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3CCCC[C@@]3(CC[NH+]2CC(=O)N4CCCCC4)O
InChI: InChI=1S/C23H34N2O3/c1-28-19-10-8-18(9-11-19)22-20-7-3-4-12-23(20,27)13-16-25(22)17-21(26)24-14-5-2-6-15-24/h8-11,20,22,27H,2-7,12-17H2,1H3/p+1/t20-,22-,23-/m0/s1
SMILES: C1=CC=C(C=C1)CC(=O)N/N=C\C2=CC=C(C=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C21H24N2O7/c24-12-16-18(26)19(27)20(28)21(30-16)29-15-8-6-14(7-9-15)11-22-23-17(25)10-13-4-2-1-3-5-13/h1-9,11,16,18-21,24,26-28H,10,12H2,(H,23,25)/b22-11-/t16-,18-,19+,20-,21-/m0/s1
SMILES: CCOC(=O)C1=C2C3=CC(=C(C=C3[C@H]4CCCC[C@H]4N2C(=C1C5=CC(=C(C(=C5)C)O)C)C)OC)OC
InChI: InChI=1S/C30H35NO5/c1-7-36-30(33)27-26(19-12-16(2)29(32)17(3)13-19)18(4)31-23-11-9-8-10-20(23)21-14-24(34-5)25(35-6)15-22(21)28(27)31/h12-15,20,23,32H,7-11H2,1-6H3/t20-,23-/m1/s1
SMILES: C1CN(C[C@@H]([C@H]1O)N2CCC3(CCC4=CC=CC=C43)CC2)CC5=CC(=CC=C5)I
InChI: InChI=1S/C25H31IN2O/c26-21-6-3-4-19(16-21)17-27-13-9-24(29)23(18-27)28-14-11-25(12-15-28)10-8-20-5-1-2-7-22(20)25/h1-7,16,23-24,29H,8-15,17-18H2/t23-,24-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H](C2=NO[C@@H](C2)CO[C@@H]([C@@H](CO1)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H25NO11/c1-9(20)24-7-15-17(28-11(3)22)14-5-13(30-19-14)6-26-18(29-12(4)23)16(8-25-15)27-10(2)21/h13,15-18H,5-8H2,1-4H3/t13-,15+,16+,17+,18+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C(=CC=C4)F)O)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC(=C(C=C6)C(=O)O)O
InChI: InChI=1S/C28H20BrCl2FN2O8/c29-10-33-25(41)27(30)9-16-12(20(28(27,31)26(33)42)15-2-1-3-17(32)21(15)36)6-7-14-19(16)23(38)34(22(14)37)11-4-5-13(24(39)40)18(35)8-11/h1-6,8,14,16,19-20,35-36H,7,9-10H2,(H,39,40)/t14-,16+,19-,20+,27+,28-/m0/s1