EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@H]([C@@H](C(=O)N2[C@@H]1OC[C@H]2C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H25NO4/c29-26-25(27(30)32-17-19-10-4-1-5-11-19)22(20-12-6-2-7-13-20)16-24-28(26)23(18-31-24)21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23-,24+,25-/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)NCC(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C
InChI: InChI=1S/C21H29N3O6/c1-3-29-16-10-8-15(9-11-16)20(27)22-12-19(26)30-13-18(25)24-21(28)23-17-7-5-4-6-14(17)2/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,27)(H2,23,24,25,28)/t14-,17-/m1/s1
SMILES: C[C@]12C[C@@H]3C4(C56[C@H]1C(=O)C(O5)(C7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9(C7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
InChI: InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12?,13?,14-,16+,17+,18-,22+,23-,24?,25-,26+,27?,28?/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10+,11+,12-,13+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@@](O[C@H]3C24[C@H]1CC[C@@](O3)(OO4)C)(C(F)(F)F)OCC(F)(F)F)C
InChI: InChI=1S/C18H24F6O5/c1-9-4-5-12-10(2)17(18(22,23)24,25-8-15(19,20)21)27-13-16(12)11(9)6-7-14(3,26-13)28-29-16/h9-13H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14+,16?,17-/m1/s1
SMILES: C[C@H]([C@@H](C(=O)OCC=C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@H]4[C@@H]([C@H]([C@@H]5[C@H](O4)CO[C@@H](O5)C6=CC=CC=C6)O)N=[N+]=[N-]
InChI: InChI=1S/C35H36N4O9/c1-3-17-43-32(41)28(37-35(42)45-18-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26)20(2)46-34-29(38-39-36)30(40)31-27(47-34)19-44-33(48-31)21-11-5-4-6-12-21/h3-16,20,26-31,33-34,40H,1,17-19H2,2H3,(H,37,42)/t20-,27-,28+,29-,30-,31+,33+,34+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@@](C[C@H](N2C(=O)OCC3=CC=CC=C3)C(=O)OC)([C@H]4[C@@H]1OC(=O)C4)OC5CCCCO5
InChI: InChI=1S/C31H45NO9Si/c1-30(2,3)42(5,6)41-23-17-24-31(21-16-25(33)39-27(21)23,40-26-14-10-11-15-37-26)18-22(28(34)36-4)32(24)29(35)38-19-20-12-8-7-9-13-20/h7-9,12-13,21-24,26-27H,10-11,14-19H2,1-6H3/t21-,22+,23-,24-,26?,27+,31-/m1/s1
SMILES: COC[C@@H]1[C@H]2CCN([C@H]2C3=CC=CC=C3N1)C(=O)[C@H]4CCCC[C@H]4NC(=O)NC5=CC=C(C=C5)N6C=CC=N6
InChI: InChI=1S/C30H36N6O3/c1-39-19-27-23-15-18-35(28(23)22-7-2-4-9-25(22)33-27)29(37)24-8-3-5-10-26(24)34-30(38)32-20-11-13-21(14-12-20)36-17-6-16-31-36/h2,4,6-7,9,11-14,16-17,23-24,26-28,33H,3,5,8,10,15,18-19H2,1H3,(H2,32,34,38)/t23-,24+,26-,27-,28+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=CC=C(C=C1)C#N)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C20H19N3O5/c1-12(23-18(25)15-4-2-3-5-16(15)19(23)26)20(27)28-11-17(24)22-14-8-6-13(10-21)7-9-14/h2-3,6-9,12,15-16H,4-5,11H2,1H3,(H,22,24)/t12-,15+,16+/m0/s1
SMILES: CC(C)(C)CC(C)(C)NC(=O)C1[C@@H]([C@H](CN1C(=O)C2=COC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H56N2O5Si2/c1-27(2,3)20-30(10,11)31-25(33)23-24(37-39(14,15)29(7,8)9)22(36-38(12,13)28(4,5)6)18-32(23)26(34)21-16-17-35-19-21/h16-17,19,22-24H,18,20H2,1-15H3,(H,31,33)/t22-,23?,24+/m0/s1
SMILES: CCNC(=O)NC1=CC=CC(=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CCC5(CC4)OCCO5
InChI: InChI=1S/C29H39N3O6/c1-3-30-28(34)31-24-6-4-5-23(17-24)27-37-25(18-32-13-11-29(12-14-32)35-15-16-36-29)20(2)26(38-27)22-9-7-21(19-33)8-10-22/h4-10,17,20,25-27,33H,3,11-16,18-19H2,1-2H3,(H2,30,31,34)/t20-,25+,26+,27+/m0/s1
SMILES: CN1C(=O)N2C=NC(=C2N=N1)C(=O)OCC3=CS(=O)[C@@H]4[C@@H](C(=O)N4C3C(=O)O)NC(=O)COC5=CC=CC=C5
InChI: InChI=1S/C22H19N7O9S/c1-27-22(35)28-10-23-14(17(28)25-26-27)21(34)38-7-11-9-39(36)19-15(18(31)29(19)16(11)20(32)33)24-13(30)8-37-12-5-3-2-4-6-12/h2-6,9-10,15-16,19H,7-8H2,1H3,(H,24,30)(H,32,33)/t15-,16?,19-,39?/m1/s1
SMILES: CC(=O)[C@H]1[C@H]2[C@@H]([C@@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=C(C=CC(=C5)Cl)OC
InChI: InChI=1S/C23H19ClN2O4/c1-12(27)20-18-19(21-15-6-4-3-5-13(15)9-10-25(20)21)23(29)26(22(18)28)16-11-14(24)7-8-17(16)30-2/h3-11,18-21H,1-2H3/t18-,19+,20+,21-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)CN3C(=O)[C@]4(CCCC5=CC=CC=C54)NC3=O
InChI: InChI=1S/C23H29N3O3/c27-20(25-14-6-10-17-8-2-4-12-19(17)25)15-26-21(28)23(24-22(26)29)13-5-9-16-7-1-3-11-18(16)23/h1,3,7,11,17,19H,2,4-6,8-10,12-15H2,(H,24,29)/t17-,19+,23-/m1/s1
SMILES: CO[C@@H]1[C@@H](C(=O)[C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)NC(=O)OC
InChI: InChI=1S/C16H19NO7/c1-20-15-11(17-16(19)21-2)12(18)13-10(23-15)8-22-14(24-13)9-6-4-3-5-7-9/h3-7,10-11,13-15H,8H2,1-2H3,(H,17,19)/t10-,11-,13-,14-,15+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O.C([C@@H]([C@H]([C@H]([C@H](C(=O)O)O)O)O)O)O
InChI: InChI=1S/C6H13NO5.C6H12O7/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-6,8-11H,1,7H2;2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5-,6-;2-,3+,4+,5+/m10/s1
SMILES: C[C@@]1([C@@H]([C@H]([C@H]([C@@H](O1)OC)O)O)N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC
InChI: InChI=1S/C23H27NO7/c1-23(29-3)20(17(25)18(26)21(28-2)31-23)24-16(14-10-6-4-7-11-14)19(30-22(24)27)15-12-8-5-9-13-15/h4-13,16-21,25-26H,1-3H3/t16-,17+,18-,19+,20-,21-,23-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2CC[C@@]3([C@H]2OC3)N=[N+]=[N-]
InChI: InChI=1S/C11H13N5O3/c1-6-4-16(10(18)13-9(6)17)7-2-3-11(14-15-12)5-19-8(7)11/h4,7-8H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,11+/m0/s1
SMILES: C[C@]12CCC3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI: InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15?,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
SMILES: CCCCCCC(=O)O[C@H]1[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC2=CC=CC=C2)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C
InChI: InChI=1S/C45H76N2O12/c1-12-14-15-19-23-36(48)58-39-31(6)41(59-43-38(49)34(47(10)11)26-29(4)56-43)44(8,52)27-28(3)37(46-55-25-20-24-54-33-21-17-16-18-22-33)30(5)40(50)45(9,53)35(13-2)57-42(51)32(39)7/h16-18,21-22,28-32,34-35,38-41,43,49-50,52-53H,12-15,19-20,23-27H2,1-11H3/b46-37+/t28-,29-,30+,31+,32-,34+,35-,38-,39+,40-,41-,43+,44?,45-/m1/s1
SMILES: CCOC(=O)CC1[C@@H]2[C@H](C3=C(N2C(=O)CN1C(=O)CCC4=CC=CC=C4)C=CC(=C3)OCCCO)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H37N3O7/c1-2-43-31(41)21-28-33-32(35-34(42)24-12-7-4-8-13-24)26-20-25(44-19-9-18-38)15-16-27(26)37(33)30(40)22-36(28)29(39)17-14-23-10-5-3-6-11-23/h3-8,10-13,15-16,20,28,32-33,38H,2,9,14,17-19,21-22H2,1H3,(H,35,42)/t28?,32-,33+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H](C2=CC(=C(C=C2)O)OC)[C@H](CO)OC3=CC=CC=C3OC
InChI: InChI=1S/C23H30O10/c1-28-16-6-4-5-7-17(16)32-19(11-24)21(13-8-9-14(25)18(10-13)29-2)33-22-20(27)15(26)12-31-23(22)30-3/h4-10,15,19-27H,11-12H2,1-3H3/t15-,19+,20+,21-,22-,23-/m1/s1
SMILES: C[C@@H]1[C@@H](CC[C@]2(C1CC[C@]3([C@H]2[C@@H](CC\4[C@@]3(C[C@@H](/C4=C(/CCC(=C(C)C)C5=CC(=CC(=C5)Br)Br)\C(=O)O)OC(=O)C)C)O)C)C)O
InChI: InChI=1S/C37H50Br2O6/c1-19(2)25(22-14-23(38)16-24(39)15-22)8-9-26(34(43)44)32-28-17-30(42)33-35(5)12-11-29(41)20(3)27(35)10-13-36(33,6)37(28,7)18-31(32)45-21(4)40/h14-16,20,27-31,33,41-42H,8-13,17-18H2,1-7H3,(H,43,44)/b32-26-/t20-,27?,28?,29+,30+,31-,33-,35-,36-,37-/m0/s1
SMILES: CC1(C[C@@H]2CC(=C)C=C[C@@]2(C(=O)C1)C#C[Si](C)(C)C)C
InChI: InChI=1S/C18H26OSi/c1-14-7-8-18(9-10-20(4,5)6)15(11-14)12-17(2,3)13-16(18)19/h7-8,15H,1,11-13H2,2-6H3/t15-,18+/m0/s1
SMILES: COC1=CC(=C(C=C1)C2=N[C@@H]([C@@H](N2C(=O)C3CCCCC3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)OC
InChI: InChI=1S/C30H30Cl2N2O3/c1-36-24-16-17-25(26(18-24)37-2)29-33-27(19-8-12-22(31)13-9-19)28(20-10-14-23(32)15-11-20)34(29)30(35)21-6-4-3-5-7-21/h8-18,21,27-28H,3-7H2,1-2H3/t27-,28+/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3C(N3C(=O)N2CC4=CC(=CC=C4)C#N)CC5=CC=CC=C5)O
InChI: InChI=1S/C27H25N3O2/c28-17-21-12-7-13-22(14-21)18-29-24(16-20-10-5-2-6-11-20)26(31)25-23(30(25)27(29)32)15-19-8-3-1-4-9-19/h1-14,23-26,31H,15-16,18H2/t23?,24-,25-,26+,30?/m1/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@]1(CC[C@@]3(C2CC[C@H]4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)O)C
InChI: InChI=1S/C30H52O/c1-20(2)21-12-16-29(8)24-11-10-23-26(5)15-9-14-25(3,4)22(26)13-17-27(23,6)28(24,7)18-19-30(21,29)31/h20-24,31H,9-19H2,1-8H3/t21-,22?,23-,24?,26+,27-,28-,29-,30-/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@@H]3C(=O)C[C@H](C=C3NC4=CC=CC=C4S2)C5=CC=CC=C5
InChI: InChI=1S/C26H23NO2S/c1-29-23-13-7-5-11-19(23)26-25-21(27-20-12-6-8-14-24(20)30-26)15-18(16-22(25)28)17-9-3-2-4-10-17/h2-15,18,25-27H,16H2,1H3/t18-,25-,26-/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@H](CN1C2(C3=CC=CC=C3C4=CC=CC=C42)C5=CC=CC=C5)O)CCO
InChI: InChI=1S/C27H27NO4/c1-32-26(31)25-21(15-16-29)24(30)17-28(25)27(18-9-3-2-4-10-18)22-13-7-5-11-19(22)20-12-6-8-14-23(20)27/h2-14,21,24-25,29-30H,15-17H2,1H3/t21-,24-,25-/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@]3(CC[C@H](C4)OS(=O)(=O)[O-])C.[NH4+]
InChI: InChI=1S/C19H28O5S.H3N/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);1H3/t13-,14-,15-,16-,18-,19-;/m1./s1
SMILES: CC1=C([C@H]([C@@H]2C(=N1)CC(CC2=O)(C)C)C3=CC=CC=C3C(F)(F)F)C(=O)OC[C@@H]4CCCO4
InChI: InChI=1S/C25H28F3NO4/c1-14-20(23(31)33-13-15-7-6-10-32-15)21(16-8-4-5-9-17(16)25(26,27)28)22-18(29-14)11-24(2,3)12-19(22)30/h4-5,8-9,15,21-22H,6-7,10-13H2,1-3H3/t15-,21+,22+/m0/s1
SMILES: CC1=CC=CC=C1N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)N4CC[C@H]5CCCC[C@@H]5C4
InChI: InChI=1S/C25H26N2O3/c1-16-6-2-5-9-22(16)27-24(29)20-11-10-18(14-21(20)25(27)30)23(28)26-13-12-17-7-3-4-8-19(17)15-26/h2,5-6,9-11,14,17,19H,3-4,7-8,12-13,15H2,1H3/t17-,19-/m1/s1
SMILES: C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC(=O)C=C(C)C
InChI: InChI=1S/C25H30O5/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22-23(30-25)20-10-9-19(28-6)14-21(20)29-24(22)27/h8-10,12,14,17H,7,11,13H2,1-6H3/b16-8+/t17-,25+/m0/s1
SMILES: CC1=NN(C2=C1[C@@H]([C@H]3C(=O)CC(C=C3N2)(C)C)C4=CC=C(C=C4)N(C)C)CCC#N
InChI: InChI=1S/C24H29N5O/c1-15-20-21(16-7-9-17(10-8-16)28(4)5)22-18(13-24(2,3)14-19(22)30)26-23(20)29(27-15)12-6-11-25/h7-10,13,21-22,26H,6,12,14H2,1-5H3/t21-,22+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)CC2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1S/C21H31NO6/c1-13-7-6-8-16(14(13)2)22-19(23)12-28-20(24)11-15-9-17(25-3)21(27-5)18(10-15)26-4/h9-10,13-14,16H,6-8,11-12H2,1-5H3,(H,22,23)/t13-,14+,16-/m1/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H]4CCC(N4C(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)NC(=O)C)O
InChI: InChI=1S/C30H42BN3O6/c1-18(35)32-21(15-19-9-6-5-7-10-19)27(37)33-14-8-11-22(33)28(38)34-25(12-13-26(34)36)31-39-24-17-20-16-23(29(20,2)3)30(24,4)40-31/h5-7,9-10,20-26,36H,8,11-17H2,1-4H3,(H,32,35)/t20-,21+,22-,23-,24+,25-,26?,30-/m0/s1
SMILES: C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
InChI: InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=CC5(C)C)C)C)C(=O)O
InChI: InChI=1S/C30H46O2/c1-19(2)20-11-16-30(25(31)32)18-17-28(6)21(24(20)30)9-10-23-27(5)14-8-13-26(3,4)22(27)12-15-29(23,28)7/h8,13,20-24H,1,9-12,14-18H2,2-7H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1
SMILES: COC1=CC=CC=C1CN2C(=O)[C@H]3[C@@H](N[C@]4([C@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CCC(=O)N
InChI: InChI=1S/C24H23ClN4O5/c1-34-17-5-3-2-4-12(17)11-29-21(31)19-16(8-9-18(26)30)28-24(20(19)22(29)32)14-10-13(25)6-7-15(14)27-23(24)33/h2-7,10,16,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t16-,19-,20+,24-/m0/s1
SMILES: C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CCC(C5(C)C)O)C)C)C
InChI: InChI=1S/C36H60O9/c1-19(9-13-26(39)33(4,5)45-31-30(43)29(42)28(41)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-14-25(38)32(21,2)3)36(24,8)27(40)17-35(20,34)7/h10,19-20,22-26,28-31,37-39,41-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25?,26-,28-,29+,30-,31+,34+,35-,36+/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)CN)CSC4=NC5=CC=CC=C5S4
InChI: InChI=1S/C27H28N2O3S2/c1-17-23(16-33-27-29-22-4-2-3-5-24(22)34-27)31-26(21-12-6-18(14-28)7-13-21)32-25(17)20-10-8-19(15-30)9-11-20/h2-13,17,23,25-26,30H,14-16,28H2,1H3/t17-,23+,25+,26+/m0/s1
SMILES: C[C@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)C)Cl
InChI: InChI=1S/C16H16ClNO2/c1-9-6-7-11(8-13(9)17)18-15(19)12-5-3-4-10(2)14(12)16(18)20/h3-4,6-8,10,12,14H,5H2,1-2H3/t10-,12+,14-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C[C@@H](O1)C4=CC(=O)OC4O)(CCC5[C@@]3(CCCC5(C)C)C)C
InChI: InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20?,21-,23?,24+,26-,27-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2CCN(CC2)CC3=C(C=CC(=C3)F)OC
InChI: InChI=1S/C22H34FN3O2/c1-16-5-4-6-20(17(16)2)24-22(27)15-26-11-9-25(10-12-26)14-18-13-19(23)7-8-21(18)28-3/h7-8,13,16-17,20H,4-6,9-12,14-15H2,1-3H3,(H,24,27)/t16-,17+,20+/m0/s1
SMILES: CC1=CC(=CC=C1)[C@@H]2[C@]3([C@@]2(C4([NH+]=C3N)OCCO4)C#N)C#N
InChI: InChI=1S/C16H14N4O2/c1-10-3-2-4-11(7-10)12-14(8-17)13(19)20-16(15(12,14)9-18)21-5-6-22-16/h2-4,7,12H,5-6H2,1H3,(H2,19,20)/p+1/t12-,14-,15-/m1/s1
SMILES: C=CC1=CC=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=C(C(=CC=C6)F)O)Cl)C7=CC=C(C=C7)F)Cl
InChI: InChI=1S/C34H24Cl2F2N2O5/c1-2-17-6-10-19(11-7-17)39-29(42)22-15-14-21-24(26(22)30(39)43)16-33(35)31(44)40(20-12-8-18(37)9-13-20)32(45)34(33,36)27(21)23-4-3-5-25(38)28(23)41/h2-14,22,24,26-27,41H,1,15-16H2/t22-,24+,26-,27+,33+,34-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)C
InChI: InChI=1S/C27H48O5S/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(32-33(29,30)31)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28H,6-16H2,1-5H3,(H,29,30,31)/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-/m1/s1
SMILES: C1CC[C@]23[C@H](C1)C([C@]([C@@H](O2)CC4=CC=CC=C4)(C(=N)O3)C#N)(C#N)C#N
InChI: InChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/t15-,16+,19-,20+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)OC(=O)C3=CC=CC=C3)S(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C29H28O8S/c1-29(2)36-23-22(18-33-26(30)19-12-6-3-7-13-19)34-28(38(32)21-16-10-5-11-17-21)25(24(23)37-29)35-27(31)20-14-8-4-9-15-20/h3-17,22-25,28H,18H2,1-2H3/t22-,23+,24+,25-,28+,38?/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=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)N(CC8=CC9=C(C=C8)OCO9)C(=O)CCC1CCCC1
InChI: InChI=1S/C60H72N2O10/c1-2-33-69-60-55(62(56(65)30-22-41-14-6-7-15-41)39-42-21-28-53-54(35-42)68-40-67-53)38-51(61-72-57-20-10-13-34-66-57)49-36-45(18-8-11-31-63)48(19-9-12-32-64)58(59(49)60)50-37-47(27-29-52(50)71-60)70-46-25-23-44(24-26-46)43-16-4-3-5-17-43/h2-5,16-17,21,23-29,35-37,41,45,48,55,57-59,63-64H,1,6-15,18-20,22,30-34,38-40H2/t45-,48+,55-,57?,58+,59+,60+/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)F)C5=CC=C(C=C5)O
InChI: InChI=1S/C23H17FN2O4/c24-15-8-10-16(11-9-15)25-22(28)19-20(14-6-12-18(27)13-7-14)26(30-21(19)23(25)29)17-4-2-1-3-5-17/h1-13,19-21,27H/t19-,20+,21-/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)CCC[C@@H]3CCNC[C@@H]3C=C.Cl
InChI: InChI=1S/C20H26N2O.ClH/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20;/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3;1H/t15-,16+;/m0./s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N[C@@H]2CCCC=C2Br)C(C)C
InChI: InChI=1S/C17H28BrNO2/c1-11(2)13-9-8-12(3)10-16(13)21-17(20)19-15-7-5-4-6-14(15)18/h6,11-13,15-16H,4-5,7-10H2,1-3H3,(H,19,20)/t12-,13+,15-,16-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](NC(=S)N[C@]1(C(F)(F)F)O)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI: InChI=1S/C20H19F3N2O4S/c1-2-28-17(26)15-16(24-18(30)25-19(15,27)20(21,22)23)12-7-6-10-14(11-12)29-13-8-4-3-5-9-13/h3-11,15-16,27H,2H2,1H3,(H2,24,25,30)/t15-,16+,19-/m0/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@@H](C(=S)NC(=C2C#N)N)C(=O)N)[N+](=O)[O-]
InChI: InChI=1S/C13H11N5O3S/c14-5-8-9(6-1-3-7(4-2-6)18(20)21)10(12(16)19)13(22)17-11(8)15/h1-4,9-10H,15H2,(H2,16,19)(H,17,22)/t9-,10+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C23H27N3O4/c1-16(27)17-6-8-18(9-7-17)24-12-14-25(15-13-24)21(28)10-11-26-22(29)19-4-2-3-5-20(19)23(26)30/h2-3,6-9,19-20H,4-5,10-15H2,1H3/t19-,20+
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](CC=C([C@@H]2C=CC4=CC(=C(C(=C4)OC)O)OC)C=C)C(=O)N(C3=O)NC5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C33H30Cl2N2O6/c1-5-20-7-14-25-31(39)37(36-27-15-10-22(34)18-26(27)35)32(40)33(25,21-8-11-23(41-2)12-9-21)24(20)13-6-19-16-28(42-3)30(38)29(17-19)43-4/h5-13,15-18,24-25,36,38H,1,14H2,2-4H3/t24-,25-,33-/m0/s1
SMILES: CCN(CC1=CC=CS1)C(=O)CN2C(=O)[C@]3(CCCC[C@H]3C)NC2=O
InChI: InChI=1S/C18H25N3O3S/c1-3-20(11-14-8-6-10-25-14)15(22)12-21-16(23)18(19-17(21)24)9-5-4-7-13(18)2/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3,(H,19,24)/t13-,18-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(CC(=O)OC)C(=O)OC
InChI: InChI=1S/C18H28O4/c1-11-5-7-13-12(2)6-8-14(15(13)9-11)16(18(20)22-4)10-17(19)21-3/h9,12-16H,5-8,10H2,1-4H3/t12-,13+,14-,15+,16?/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)OC)O)OC)Cl)CBr)Cl)Cl
InChI: InChI=1S/C30H26BrCl3N2O7/c1-13-4-5-15(10-19(13)32)36-25(38)17-7-6-16-18(22(17)26(36)39)11-29(33)27(40)35(12-31)28(41)30(29,34)23(16)14-8-20(42-2)24(37)21(9-14)43-3/h4-6,8-10,17-18,22-23,37H,7,11-12H2,1-3H3/t17-,18+,22-,23-,29+,30-/m0/s1
SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC(=O)N[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O.[99Tc]
InChI: InChI=1S/C20H26N4O6.3CO.Tc/c25-12-15-18(27)19(28)17(20(29)30-15)23-16(26)11-24(9-13-5-1-3-7-21-13)10-14-6-2-4-8-22-14;3*1-2;/h1-8,15,17-20,25,27-29H,9-12H2,(H,23,26);;;;/t15-,17-,18-,19-,20?;;;;/m1..../s1/i;;;;1+1
SMILES: CC1=C(C(=CC=C1)CN(C2CC2)C(=O)[C@H]3CNC[C@H]([C@@H]3C4=CC=CC(=C4)C5=CC=CC=C5)CCOC)C
InChI: InChI=1S/C33H40N2O2/c1-23-9-7-14-29(24(23)2)22-35(30-15-16-30)33(36)31-21-34-20-28(17-18-37-3)32(31)27-13-8-12-26(19-27)25-10-5-4-6-11-25/h4-14,19,28,30-32,34H,15-18,20-22H2,1-3H3/t28-,31+,32+/m1/s1
SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@]3([C@H](CCC4=O)CN5C[C@@H]6C[C@H](C5)C7=CC=CC(=O)N7C6)O
InChI: InChI=1S/C27H38N4O3/c32-25-6-3-5-24-19-10-18(13-30(24)25)12-28(14-19)16-21-7-8-26(33)31-15-20-11-22(27(21,31)34)17-29-9-2-1-4-23(20)29/h3,5-6,18-23,34H,1-2,4,7-17H2/t18-,19+,20+,21+,22+,23+,27+/m0/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=C(S2)Cl)O)C/C=C/CCCC(=O)NS(=O)(=O)C(F)(F)F)O
InChI: InChI=1S/C22H29ClF3NO6S2/c23-20-12-10-15(34-20)9-7-14(28)8-11-17-16(18(29)13-19(17)30)5-3-1-2-4-6-21(31)27-35(32,33)22(24,25)26/h1,3,8,10-12,14,16-19,28-30H,2,4-7,9,13H2,(H,27,31)/b3-1+,11-8+/t14-,16+,17+,18-,19+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@]1(CCC2=O)O)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3/t14-,15+,17-,18+,19+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC(CN4CCOCC4)O)C
InChI: InChI=1S/C19H33NO8/c1-18(2)24-11-13(26-18)14-15(16-17(25-14)28-19(3,4)27-16)23-10-12(21)9-20-5-7-22-8-6-20/h12-17,21H,5-11H2,1-4H3/t12?,13-,14-,15+,16-,17-/m1/s1
SMILES: C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C
InChI: InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]1OC)O
InChI: InChI=1S/C16H20O7/c1-9(17)21-14-12(18)13-11(22-16(14)19-2)8-20-15(23-13)10-6-4-3-5-7-10/h3-7,11-16,18H,8H2,1-2H3/t11-,12+,13+,14-,15-,16+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@@H]3[C@H]2O[C@@H]4N3O[C@@H]5[C@]4(CCC5)C(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C24H31NO4/c1-22(2)16-11-13-23(22,3)19-18(16)25-20(28-19)24(12-7-10-17(24)29-25)21(26)27-14-15-8-5-4-6-9-15/h4-6,8-9,16-20H,7,10-14H2,1-3H3/t16-,17+,18-,19-,20+,23+,24+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNNC(=S)N)CO)O
InChI: InChI=1S/C11H17N5O5S/c12-10(22)15-13-2-5-3-16(11(20)14-9(5)19)8-1-6(18)7(4-17)21-8/h3,6-8,13,17-18H,1-2,4H2,(H3,12,15,22)(H,14,19,20)/t6-,7+,8+/m0/s1
SMILES: [2H][C@]1([C@H]([C@H](O[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)OC)O)O
InChI: InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13-,14+/m1/s1/i10D
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI: InChI=1S/C17H20ClN3O6/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-27-16(23)12-8-11(18)6-7-14(12)21(25)26/h6-8,10,13H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13+/m1/s1
SMILES: C1CSCCN1CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4[C@H]6[C@@H]5C(=O)N(C6=O)CN7CCSCC7
InChI: InChI=1S/C24H30N4O4S2/c29-21-17-13-1-2-14(18(17)22(30)27(21)11-25-3-7-33-8-4-25)16-15(13)19-20(16)24(32)28(23(19)31)12-26-5-9-34-10-6-26/h1-2,13-20H,3-12H2/t13-,14+,15+,16-,17-,18-,19+,20-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CC2=CSC(=N2)C3=CC=C(C=C3)C
InChI: InChI=1S/C21H26N2O3S/c1-14-7-9-16(10-8-14)21-22-17(13-27-21)11-20(25)26-12-19(24)23-18-6-4-3-5-15(18)2/h7-10,13,15,18H,3-6,11-12H2,1-2H3,(H,23,24)/t15-,18+/m0/s1
SMILES: C1C=C[C@H]2N1[C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C29H31NO3/c1-4-11-23(12-5-1)19-31-22-27-29(33-21-25-15-8-3-9-16-25)28(26-17-10-18-30(26)27)32-20-24-13-6-2-7-14-24/h1-17,26-29H,18-22H2/t26-,27-,28-,29-/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)C4=CC=CC=C4)C
InChI: InChI=1S/C40H60N6O8/c1-38(2,3)33(44-37(53)54-39(4,5)6)36(52)46-22-25-30(40(25,7)8)31(46)34(50)43-27(19-23-15-14-16-23)32(49)35(51)41-21-28(47)42-26(20-29(48)45(9)10)24-17-12-11-13-18-24/h11-13,17-18,23,25-27,30-31,33H,14-16,19-22H2,1-10H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53)/t25-,26+,27-,30-,31-,33+/m0/s1
SMILES: C[C@H]1[C@H](CC=C(O1)P(=O)(OC(C)C)OC(C)C)N2C=CC(=NC2=O)N
InChI: InChI=1S/C16H26N3O5P/c1-10(2)23-25(21,24-11(3)4)15-7-6-13(12(5)22-15)19-9-8-14(17)18-16(19)20/h7-13H,6H2,1-5H3,(H2,17,18,20)/t12-,13-/m0/s1
SMILES: C[C@H]1[C@@H](OC2=C1C=CC=C2C(=O)NC3=CC=C(C=C3)N4CCCC4=O)C
InChI: InChI=1S/C21H22N2O3/c1-13-14(2)26-20-17(13)5-3-6-18(20)21(25)22-15-8-10-16(11-9-15)23-12-4-7-19(23)24/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,22,25)/t13-,14-/m0/s1
SMILES: C[C@H]1[C@H]([NH+]([C@@H]([C@@H](C1O)C)C2=CC=CC=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C20H25NO/c1-14-18(16-10-6-4-7-11-16)21(3)19(15(2)20(14)22)17-12-8-5-9-13-17/h4-15,18-20,22H,1-3H3/p+1/t14-,15-,18-,19-/m0/s1
SMILES: CC[C@@H]([C@@H]([C@@H]1[C@H](COC1=O)CC=C)O)[Se]C2=CC=CC=C2
InChI: InChI=1S/C17H22O3Se/c1-3-8-12-11-20-17(19)15(12)16(18)14(4-2)21-13-9-6-5-7-10-13/h3,5-7,9-10,12,14-16,18H,1,4,8,11H2,2H3/t12-,14-,15-,16-/m0/s1
SMILES: CC1=C2CC([C@H]([C@H]2[C@@H](C1=O)C3=CC=CC=C3)C4=CC=CC=C4)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C25H24O5/c1-15-18-14-25(23(27)29-2,24(28)30-3)21(17-12-8-5-9-13-17)20(18)19(22(15)26)16-10-6-4-7-11-16/h4-13,19-21H,14H2,1-3H3/t19-,20+,21-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC2=C(C=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1S/C16H22N2O5/c1-11-5-3-4-6-13(11)17-16(19)10-23-15-8-7-12(22-2)9-14(15)18(20)21/h7-9,11,13H,3-6,10H2,1-2H3,(H,17,19)/t11-,13-/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C18H15NO4/c20-16-14-10-2-3-11(18(10)5-6-18)15(14)17(21)19(16)9-1-4-12-13(7-9)23-8-22-12/h1-4,7,10-11,14-15H,5-6,8H2/t10-,11+,14-,15+
SMILES: CC(C)C[C@@](CC(=O)O)(C(=O)O[C@@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
InChI: InChI=1S/C26H33NO8/c1-15(2)11-26(31,13-21(28)29)24(30)35-23-20(32-3)12-25-6-4-7-27(25)8-5-16-9-18-19(34-14-33-18)10-17(16)22(23)25/h9-10,12,15,22-23,31H,4-8,11,13-14H2,1-3H3,(H,28,29)/t22-,23+,25+,26-/m1/s1
SMILES: CCN1C=C(C(=N1)C(=O)OC[C@]23CO[C@@H]4[C@H]([C@@H]2C)[C@](C[C@@H]3C)(OC5=CC=CC=C45)C)Br
InChI: InChI=1S/C24H29BrN2O4/c1-5-27-11-17(25)20(26-27)22(28)30-13-24-12-29-21-16-8-6-7-9-18(16)31-23(4,10-14(24)2)19(21)15(24)3/h6-9,11,14-15,19,21H,5,10,12-13H2,1-4H3/t14-,15-,19-,21-,23-,24-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NC4=NC=CS4)N=C(S3)NC(=O)OCC=C)(C)CO)O
InChI: InChI=1S/C23H30N4O5S2/c1-4-8-32-21(31)27-20-26-18-13(10-17(30)25-19-24-7-9-33-19)22(2)6-5-16(29)23(3,12-28)15(22)11-14(18)34-20/h4,7,9,13,15-16,28-29H,1,5-6,8,10-12H2,2-3H3,(H,24,25,30)(H,26,27,31)/t13-,15+,16-,22+,23+/m1/s1