EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C[C@H]([C@@H](C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C(F)(F)F)C(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5S(=O)(=O)N
InChI: InChI=1S/C32H34F3N3O4S/c33-32(34,35)25-14-12-22(13-15-25)23-16-18-38(19-17-23)31(40)28-6-3-5-27(28)30(39)37-20-21-8-10-24(11-9-21)26-4-1-2-7-29(26)43(36,41)42/h1-2,4,7-15,23,27-28H,3,5-6,16-20H2,(H,37,39)(H2,36,41,42)/t27-,28-/m1/s1
SMILES: COC1=C(C(=C(C(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C(=O)N)Br)Br)O
InChI: InChI=1S/C34H26Br2ClFN4O7/c1-49-23-13-21(26(35)27(36)28(23)43)25-18-10-11-19-24(31(46)41(29(19)44)33(39)48)20(18)12-22-30(45)42(40-17-8-6-16(38)7-9-17)32(47)34(22,25)14-2-4-15(37)5-3-14/h2-10,13,19-20,22,24-25,40,43H,11-12H2,1H3,(H2,39,48)/t19-,20+,22-,24-,25+,34+/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@H]3CC=C2C1)CC=C4C(=O)C5=CC=CC=C5)C)C
InChI: InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22-,23-,24+,27+,28+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@H]([C@@H]([C@H](N3C(=O)OCC4=CC=CC=C4)[C@@H]([C@@H](C(=O)OC)O)O)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C47H53NO9Si/c1-47(2,3)58(37-26-16-8-17-27-37,38-28-18-9-19-29-38)57-33-39-43(54-30-34-20-10-5-11-21-34)44(55-31-35-22-12-6-13-23-35)40(41(49)42(50)45(51)53-4)48(39)46(52)56-32-36-24-14-7-15-25-36/h5-29,39-44,49-50H,30-33H2,1-4H3/t39-,40+,41-,42-,43+,44+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NC(=O)NCC(C)C
InChI: InChI=1S/C18H28N4O6/c1-11(2)8-19-16(26)20-13(23)10-28-14(24)9-22-15(25)18(21-17(22)27)7-5-4-6-12(18)3/h11-12H,4-10H2,1-3H3,(H,21,27)(H2,19,20,23,26)/t12-,18+/m0/s1
SMILES: COC1=C(C(=C(C(=C1Cl)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3Cl)OCO4)Cl)OC)O
InChI: InChI=1S/C21H19Cl3O7/c1-27-19-16(23)12(17(24)20(28-2)18(19)25)5-11-10(7-29-21(11)26)3-9-4-14-15(6-13(9)22)31-8-30-14/h4,6,10-11,25H,3,5,7-8H2,1-2H3/t10-,11+/m0/s1
SMILES: CC(C)(C)N1[C@@H]([C@@](C1=O)([NH3+])Cl)C2=CC=CC=C2
InChI: InChI=1S/C13H17ClN2O/c1-12(2,3)16-10(13(14,15)11(16)17)9-7-5-4-6-8-9/h4-8,10H,15H2,1-3H3/p+1/t10-,13+/m1/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H]([C@H]4OP(=O)(O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C25H25O18P/c26-9-6-12(16-13(7-9)41-23(20(34)17(16)31)8-1-2-10(27)11(28)5-8)40-14(29)3-4-15(30)42-24-21(35)18(32)19(33)22(36)25(24)43-44(37,38)39/h1-2,5-7,18-19,21-22,24-28,32-36H,3-4H2,(H2,37,38,39)/t18-,19-,21+,22+,24-,25+/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)CSC3=NN=C(O3)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H22N4O4S/c24-17(22-10-4-7-13-5-1-2-9-16(13)22)12-28-19-21-20-18(27-19)14-6-3-8-15(11-14)23(25)26/h3,6,8,11,13,16H,1-2,4-5,7,9-10,12H2/t13-,16-/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@H]([C@H](C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O)C
InChI: InChI=1S/C30H34O13/c1-30(2)40-10-20-27(43-30)24(32)25(33)29(41-20)42-26-14-8-17-16(38-11-39-17)7-13(14)21(22-15(26)9-37-28(22)34)12-5-18(35-3)23(31)19(6-12)36-4/h5-8,15,20-22,24-27,29,31-33H,9-11H2,1-4H3/t15?,20-,21?,22?,24+,25-,26?,27-,29?/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI: InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28-/m0/s1
SMILES: C=CC[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)NC1=O
InChI: InChI=1S/C17H20N2O3/c1-2-6-13-15-14(18-16(13)20)9-10-19(15)17(21)22-11-12-7-4-3-5-8-12/h2-5,7-8,13-15H,1,6,9-11H2,(H,18,20)/t13-,14-,15+/m0/s1
SMILES: CN1[C@@H]([C@@]2(CN(C[C@]([C@@H]1C3=CC=CC=N3)(C2=O)C(=O)OC)CC=C)C(=O)OC)C4=CC=CC=N4
InChI: InChI=1S/C25H28N4O5/c1-5-14-29-15-24(22(31)33-3)19(17-10-6-8-12-26-17)28(2)20(18-11-7-9-13-27-18)25(16-29,21(24)30)23(32)34-4/h5-13,19-20H,1,14-16H2,2-4H3/t19-,20+,24-,25+
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=NCC2=CC=C(C=C2)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H25ClN2O9/c1-12(26)30-10-18-19(31-13(2)27)20(32-14(3)28)21(33-15(4)29)22(34-18)25-11-24-9-16-5-7-17(23)8-6-16/h5-8,18-22H,9-10H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
SMILES: C/C=C\[C@H]1[C@H](OC(O1)(C)C)[C@H](CS(=O)(=O)C2=CC=CC=C2)N(C)O
InChI: InChI=1S/C17H25NO5S/c1-5-9-15-16(23-17(2,3)22-15)14(18(4)19)12-24(20,21)13-10-7-6-8-11-13/h5-11,14-16,19H,12H2,1-4H3/b9-5-/t14-,15-,16+/m0/s1
SMILES: C[C@@]12CC[C@@]3([C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)([C@@H](C[C@@H](C3(CO)CO)O)O)C)O
InChI: InChI=1S/C29H44O7/c1-17-7-8-27(23(34)35)11-9-24(2)18(19(27)13-17)5-6-20-25(24,3)10-12-29(36)26(20,4)21(32)14-22(33)28(29,15-30)16-31/h5,19-22,30-33,36H,1,6-16H2,2-4H3,(H,34,35)/t19-,20-,21+,22-,24+,25+,26-,27-,29-/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CCC)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H78N2O10/c1-6-10-11-12-13-14-15-16-17-22-33-61-52(59)55(29-7-2)49-37-46(54-63-9-4)44-35-39(23-18-20-30-56)43(24-19-21-31-57)50-45-36-42(64-41-25-27-47(60-5)40(34-41)38-58)26-28-48(45)65-53(49,51(44)50)62-32-8-3/h8,25-28,34-36,38-39,43,49-51,56-57H,3,6-7,9-24,29-33,37H2,1-2,4-5H3/t39-,43+,49-,50+,51+,53+/m0/s1
SMILES: C1=CC=C(C=C1)C23C=CC([C@H]4[C@@H]2C(=O)N(C4=O)C5=CC=CC=C5[N+](=O)[O-])[C@@H]6[C@H]3C(=O)N(C6=O)C7=CC=CC=C7[N+](=O)[O-]
InChI: InChI=1S/C30H20N4O8/c35-26-22-17-14-15-30(16-8-2-1-3-9-16,24(22)28(37)31(26)18-10-4-6-12-20(18)33(39)40)25-23(17)27(36)32(29(25)38)19-11-5-7-13-21(19)34(41)42/h1-15,17,22-25H/t17?,22-,23+,24+,25-,30?
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)C5=C(C=C(C(=C5)C)C)C)C
InChI: InChI=1S/C24H34O4/c1-13-7-8-20-17(5)21(18-12-15(3)14(2)11-16(18)4)25-22-24(20)19(13)9-10-23(6,26-22)27-28-24/h11-13,17,19-22H,7-10H2,1-6H3/t13-,17-,19+,20+,21+,22-,23+,24-/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H](C(CN[C@@H](C[C@@]2(C)O)C)C)O)(C)O)C)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C
InChI: InChI=1S/C36H68N2O12/c1-18-17-37-19(2)15-34(8,43)31(50-33-27(39)25(38(11)12)14-20(3)46-33)21(4)28(22(5)32(42)48-24(7)36(10,44)29(18)40)49-26-16-35(9,45-13)30(41)23(6)47-26/h18-31,33,37,39-41,43-44H,14-17H2,1-13H3/t18?,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30+,31-,33-,34-,35-,36-/m1/s1
SMILES: CN1[C@H]([C@@H](CO1)S(=O)(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC
InChI: InChI=1S/C24H24ClNO5S/c1-26-24(23(16-31-26)32(27,28)20-6-4-3-5-7-20)18-10-13-21(22(14-18)29-2)30-15-17-8-11-19(25)12-9-17/h3-14,23-24H,15-16H2,1-2H3/t23-,24+/m1/s1
SMILES: C1=C(C(=O)N=C2N1[C@H]3[C@@H](O2)[C@@H]([C@H](O3)CO)O)/C=C/Br
InChI: InChI=1S/C11H11BrN2O5/c12-2-1-5-3-14-10-8(7(16)6(4-15)18-10)19-11(14)13-9(5)17/h1-3,6-8,10,15-16H,4H2/b2-1+/t6-,7-,8+,10-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3C(=NN2C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])N(C(=NC)S3)C5=C(ON=C5C)/C=C/C6=CC=CC=C6
InChI: InChI=1S/C30H25N7O5S/c1-18-9-12-21(13-10-18)27-28-29(32-35(27)23-15-14-22(36(38)39)17-24(23)37(40)41)34(30(31-3)43-28)26-19(2)33-42-25(26)16-11-20-7-5-4-6-8-20/h4-17,27-28H,1-3H3/b16-11+,31-30?/t27-,28-/m1/s1
SMILES: CC(C)C[C@H](C(=O)N)NC(=O)C1=C[C@H]([C@H]([C@@H](C1)OC(=O)NCC=C)O)NC(=O)C2=CC=CC=C2Br
InChI: InChI=1S/C24H31BrN4O6/c1-4-9-27-24(34)35-19-12-14(22(32)29-18(21(26)31)10-13(2)3)11-17(20(19)30)28-23(33)15-7-5-6-8-16(15)25/h4-8,11,13,17-20,30H,1,9-10,12H2,2-3H3,(H2,26,31)(H,27,34)(H,28,33)(H,29,32)/t17-,18-,19-,20-/m1/s1
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES: C1=CC(=O)N(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI: InChI=1S/C16H23NO13/c18-3-5-9(22)10(23)12(25)15(27-5)29-14-6(4-19)28-16(13(26)11(14)24)30-17-7(20)1-2-8(17)21/h1-2,5-6,9-16,18-19,22-26H,3-4H2/t5-,6-,9-,10+,11-,12-,13-,14-,15-,16+/m1/s1
SMILES: C1[C@H]2[C@@](C3=CC=CC=C31)(C(=O)C4=CC=CC=C4C(=O)N2)O
InChI: InChI=1S/C17H13NO3/c19-15-11-6-2-3-7-12(11)16(20)18-14-9-10-5-1-4-8-13(10)17(14,15)21/h1-8,14,21H,9H2,(H,18,20)/t14-,17-/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@](C[C@@H](O3)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)O)(C)OC
InChI: InChI=1S/C40H71NO11/c1-16-29-40(12,46-15)34(43)25(7)32-22(4)18-39(11,52-32)35(51-37-31(42)28(17-23(5)48-37)41(13)21(2)3)26(8)33(27(9)36(44)49-29)50-30-20-38(10,45-14)19-24(6)47-30/h21,23-31,33-35,37,42-43H,16-20H2,1-15H3/t23-,24+,25+,26+,27-,28+,29-,30+,31-,33+,34-,35-,37+,38+,39-,40-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@]2([C@H]([C@@H](O1)N3C=CC(=O)NC3=O)O[Si](C)(C)C(C)(C)C)N[C@@H](CS2)C(=O)N
InChI: InChI=1S/C24H44N4O6SSi2/c1-22(2,3)36(7,8)32-13-16-24(27-15(14-35-24)19(25)30)18(34-37(9,10)23(4,5)6)20(33-16)28-12-11-17(29)26-21(28)31/h11-12,15-16,18,20,27H,13-14H2,1-10H3,(H2,25,30)(H,26,29,31)/t15-,16+,18-,20+,24-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C21H26N2O5/c1-12-7-6-8-13(2)18(12)22-17(24)11-28-21(27)14(3)23-19(25)15-9-4-5-10-16(15)20(23)26/h6-8,14-16H,4-5,9-11H2,1-3H3,(H,22,24)/t14-,15+,16+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)OC1O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H37NO15/c1-13(31)30-21-24(22-19(42-27(21)36)12-38-28(44-22)18-9-7-6-8-10-18)45-29-26(41-17(5)35)25(40-16(4)34)23(39-15(3)33)20(43-29)11-37-14(2)32/h6-10,19-29,36H,11-12H2,1-5H3,(H,30,31)/t19-,20-,21-,22-,23+,24-,25+,26-,27?,28-,29+/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CC2=CC(=CC=C2)N(C)C)N=[N+]=[N-])[C@@H](CC3=CC(=CC=C3)N(C)C)N=[N+]=[N-])C
InChI: InChI=1S/C25H34N8O2/c1-25(2)34-23(21(28-30-26)15-17-9-7-11-19(13-17)32(3)4)24(35-25)22(29-31-27)16-18-10-8-12-20(14-18)33(5)6/h7-14,21-24H,15-16H2,1-6H3/t21-,22-,23+,24+/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3[C@H](C2=O)C4C=CC3[C@@H]5[C@@H]4C(=O)N(C5=O)C6CCCCC6
InChI: InChI=1S/C24H30N2O4/c27-21-17-15-11-12-16(18(17)22(28)25(21)13-7-3-1-4-8-13)20-19(15)23(29)26(24(20)30)14-9-5-2-6-10-14/h11-20H,1-10H2/t15?,16?,17-,18-,19-,20-/m1/s1
SMILES: CC1=CC=CC=C1[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C28H21NO6/c1-15-7-3-4-8-18(15)23-21-22(27(33)29(26(21)32)16-11-13-17(34-2)14-12-16)28(35-23)24(30)19-9-5-6-10-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1
SMILES: CC(C)[C@@H]1[C@H]2CC=C[C@@H]2C3=C(N1)C(=CC(=C3[N+](=O)[O-])Cl)O
InChI: InChI=1S/C15H17ClN2O3/c1-7(2)13-9-5-3-4-8(9)12-14(17-13)11(19)6-10(16)15(12)18(20)21/h3-4,6-9,13,17,19H,5H2,1-2H3/t8-,9-,13+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSC6=CC=CC=C6
InChI: InChI=1S/C38H36N2O5S/c1-26-35(25-46-34-13-6-3-7-14-34)44-37(45-36(26)28-17-15-27(24-41)16-18-28)29-9-8-10-31(23-29)40-38(42)39-30-19-21-33(22-20-30)43-32-11-4-2-5-12-32/h2-23,26,35-37,41H,24-25H2,1H3,(H2,39,40,42)/t26-,35+,36+,37+/m0/s1
SMILES: C[C@]12CC3=C(C=C1CCCC24O[C@@H]([C@H](O4)C=C)C=C)N(N=C3)C5CCCCC5
InChI: InChI=1S/C24H32N2O2/c1-4-21-22(5-2)28-24(27-21)13-9-10-18-14-20-17(15-23(18,24)3)16-25-26(20)19-11-7-6-8-12-19/h4-5,14,16,19,21-22H,1-2,6-13,15H2,3H3/t21-,22-,23+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C35C(O5)C[C@@]2([C@]1(C(=O)CO)Br)C)C
InChI: InChI=1S/C22H27BrO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,23)17(26)11-24/h6-7,9,12,15-16,18,24H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18?,19+,20+,21+,22?/m1/s1
SMILES: CCOC(=O)[C@@H]1CN(CC[C@H]1C2=CC=CC(=C2)CN)C(=O)C3=CN=CC(=C3)CCC4=CC=CC=C4.Cl.Cl
InChI: InChI=1S/C29H33N3O3.2ClH/c1-2-35-29(34)27-20-32(14-13-26(27)24-10-6-9-22(15-24)17-30)28(33)25-16-23(18-31-19-25)12-11-21-7-4-3-5-8-21;;/h3-10,15-16,18-19,26-27H,2,11-14,17,20,30H2,1H3;2*1H/t26-,27+;;/m0../s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)N(C4=O)C
InChI: InChI=1S/C17H16N2O3/c1-9-3-5-10(6-4-9)19-16(21)13-11-7-8-12(14(13)17(19)22)18(2)15(11)20/h3-8,11-14H,1-2H3/t11-,12+,13+,14+/m1/s1
SMILES: COC1=CC=CC=C1N2C(=O)[C@@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI: InChI=1S/C24H20N2O5/c1-30-19-10-6-5-9-18(19)25-23(28)20-21(15-11-13-17(27)14-12-15)26(31-22(20)24(25)29)16-7-3-2-4-8-16/h2-14,20-22,27H,1H3/t20-,21+,22+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C23H17ClN2O3/c24-16-13-11-15(12-14-16)20-19-21(29-26(20)18-9-5-2-6-10-18)23(28)25(22(19)27)17-7-3-1-4-8-17/h1-14,19-21H/t19-,20+,21-/m1/s1
SMILES: CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C20H25NO5S/c1-3-26-20(25)16-14-9-8-11(2)10-15(14)27-18(16)21-17(22)12-6-4-5-7-13(12)19(23)24/h4-5,11-13H,3,6-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C18H24N2O6/c1-12-7-3-4-8-14(12)19-18(22)13(2)26-17(21)11-25-16-10-6-5-9-15(16)20(23)24/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,19,22)/t12-,13-,14-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](C([C@H](O1)COC(=O)C2=CC=CC=C2)(F)F)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H18F2O7/c1-13(24)28-20-17(30-19(26)15-10-6-3-7-11-15)21(22,23)16(29-20)12-27-18(25)14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3/t16-,17-,20+/m1/s1
SMILES: C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI: InChI=1S/C11H17N4O13P3/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(17)8(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C[C@@H](C2=CC=C(C=C2)Cl)NC(=O)N
InChI: InChI=1S/C21H30ClN3O4/c1-12-5-4-6-17(13(12)2)24-20(27)14(3)29-19(26)11-18(25-21(23)28)15-7-9-16(22)10-8-15/h7-10,12-14,17-18H,4-6,11H2,1-3H3,(H,24,27)(H3,23,25,28)/t12-,13-,14-,17-,18+/m1/s1
SMILES: CC1=CC=CC=C1N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H19FN2O3/c1-15-7-5-6-10-19(15)27-21(16-11-13-17(25)14-12-16)20-22(30-27)24(29)26(23(20)28)18-8-3-2-4-9-18/h2-14,20-22H,1H3/t20-,21-,22+/m1/s1
SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2I)I)I)N)C(=O)NC3[C@@H]([C@H](C(OC3O)CO)O)O
InChI: InChI=1S/C19H19I3N2O6/c20-8-4-10(21)14(11(22)5-8)7-1-2-9(12(23)3-7)18(28)24-15-17(27)16(26)13(6-25)30-19(15)29/h1-5,13,15-17,19,25-27,29H,6,23H2,(H,24,28)/t13?,15?,16-,17-,19?/m0/s1
SMILES: CCOC(=O)C1C(C[C@@]2([C@@H](C1=O)C(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)OC
InChI: InChI=1S/C35H32N2O4/c1-3-41-34(39)30-29(24-19-21-28(40-2)22-20-24)23-35(26-15-9-5-10-16-26)31(33(30)38)32(25-13-7-4-8-14-25)36-37(35)27-17-11-6-12-18-27/h4-22,29-31H,3,23H2,1-2H3/t29?,30?,31-,35+/m1/s1
SMILES: B(C1=CC(=CC=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]4C=CC6=CC(=C(C(=C6)OC)O)OC)Cl)C7=CC=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C36H30BCl2FN2O9/c1-50-27-14-18(15-28(51-2)30(27)43)6-13-26-23-11-12-24-29(32(45)41(31(24)44)22-5-3-4-19(16-22)37(48)49)25(23)17-35(38)33(46)42(34(47)36(26,35)39)21-9-7-20(40)8-10-21/h3-11,13-16,24-26,29,43,48-49H,12,17H2,1-2H3/t24-,25+,26-,29-,35+,36-/m0/s1
SMILES: C1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C/C=C\CCCC(=O)O)CNC(=O)CNC(=O)CCC3=CC=CC=C3
InChI: InChI=1S/C25H34N2O5/c28-23(15-12-18-8-4-3-5-9-18)27-17-24(29)26-16-20-19(21-13-14-22(20)32-21)10-6-1-2-7-11-25(30)31/h1,3-6,8-9,19-22H,2,7,10-17H2,(H,26,29)(H,27,28)(H,30,31)/b6-1-/t19-,20+,21-,22+/m0/s1
SMILES: COC1=C(C(=C2C(=C1)[C@H]3[C@@H]4[C@H]([C@@]2(C5=CC=CC6=C5C3=CC=C6)SCCCS)COC4=O)OC)OC
InChI: InChI=1S/C28H28O5S2/c1-30-20-13-17-22-16-9-4-7-15-8-5-10-18(21(15)16)28(35-12-6-11-34,19-14-33-27(29)23(19)22)24(17)26(32-3)25(20)31-2/h4-5,7-10,13,19,22-23,34H,6,11-12,14H2,1-3H3/t19-,22+,23+,28-/m1/s1
SMILES: C1CC(=O)[C@H]2[C@H](NC(=O)N([C@]2(C1)O)CC3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C21H20Cl2N2O3/c22-14-8-9-15(16(23)11-14)19-18-17(26)7-4-10-21(18,28)25(20(27)24-19)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18-19,28H,4,7,10,12H2,(H,24,27)/t18-,19+,21+/m0/s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)[C@@]2(C[C@H]3C[C@@H]2C=C3)C
InChI: InChI=1S/C17H21NO2/c1-3-20-15-8-6-14(7-9-15)18-16(19)17(2)11-12-4-5-13(17)10-12/h4-9,12-13H,3,10-11H2,1-2H3,(H,18,19)/t12-,13+,17-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=C(C=C(C=C3)F)F
InChI: InChI=1S/C18H14F2N2O2/c1-10-6-14(10)17-5-3-13(24-17)7-11(9-21)18(23)22-16-4-2-12(19)8-15(16)20/h2-5,7-8,10,14H,6H2,1H3,(H,22,23)/b11-7+/t10-,14+/m1/s1
SMILES: C=C1[C@H]([C@H](NC(=O)N1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H14Cl2N2O2/c1-10-15(17(23)12-4-8-14(20)9-5-12)16(22-18(24)21-10)11-2-6-13(19)7-3-11/h2-9,15-16H,1H2,(H2,21,22,24)/t15-,16-/m1/s1
SMILES: CCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C([C@@H]([C@]4(C1)O)OC(=O)CNC(=O)OC(C)(C)C)C)O)C)OC(=O)CCC)OC(=O)CCC
InChI: InChI=1S/C39H59NO12/c1-11-14-27(41)48-21-24-18-25-31-36(9,10)39(31,51-29(43)16-13-3)33(49-28(42)15-12-2)23(5)38(25,47)26-17-22(4)32(37(26,46)19-24)50-30(44)20-40-34(45)52-35(6,7)8/h17-18,23,25-26,31-33,46-47H,11-16,19-21H2,1-10H3,(H,40,45)/t23-,25+,26-,31-,32+,33-,37-,38-,39-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)C2CCCC=C2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H31NO2Si/c1-12(20-21(5,6)17(2,3)4)14-15(18-16(14)19)13-10-8-7-9-11-13/h8,10,12-15H,7,9,11H2,1-6H3,(H,18,19)/t12-,13?,14-,15-/m1/s1
SMILES: C1[C@@H]2[C@@H](COC2=O)O[C@@H]1[Se](=O)C3=CC=CC=C3
InChI: InChI=1S/C12H12O4Se/c13-12-9-6-11(16-10(9)7-15-12)17(14)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-,17?/m1/s1
SMILES: CC1=CC2=C(CC[C@H]3[C@@H]2CC[C@@]4([C@@H]3CCC4=O)C)C=C1OC
InChI: InChI=1S/C20H26O2/c1-12-10-16-13(11-18(12)22-3)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)21/h10-11,14-15,17H,4-9H2,1-3H3/t14-,15-,17+,20+/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NC2=CC=CC=C2N)C3=CSC=C3)CCCO
InChI: InChI=1S/C21H26N2O4S/c1-2-26-21-15(6-5-10-24)16(14-9-11-28-13-14)12-19(27-21)20(25)23-18-8-4-3-7-17(18)22/h3-4,7-9,11-13,15-16,21,24H,2,5-6,10,22H2,1H3,(H,23,25)/t15-,16+,21+/m0/s1
SMILES: C/C=C/[C@@H]1[C@H](O1)C(=O)[C]2[CH][CH][CH][CH]2.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C11H11O2.C5H5.Fe/c1-2-5-9-11(13-9)10(12)8-6-3-4-7-8;1-2-4-5-3-1;/h2-7,9,11H,1H3;1-5H;/q;;+2/b5-2+;;/t9-,11+;;/m1../s1
SMILES: CCOC(=O)CN1C2=C(C=C(C=C2)Cl)S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H20ClNO5S/c1-3-27-17(23)11-22-15-9-6-13(21)10-16(15)28-19(18(24)20(22)25)12-4-7-14(26-2)8-5-12/h4-10,18-19,24H,3,11H2,1-2H3/t18-,19+/m1/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C)[C@@]([NH2+]2)(CCSC)C(=O)OC
InChI: InChI=1S/C19H24N2O4S/c1-11-7-5-6-8-12(11)15-13-14(17(23)21(2)16(13)22)19(20-15,9-10-26-4)18(24)25-3/h5-8,13-15,20H,9-10H2,1-4H3/p+1/t13-,14+,15+,19+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S[C@H]2CC(=NOC(C)(C)C)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C47H59N3O8S/c1-6-26-55-47-42(59-36-21-18-34(19-22-36)49-31(2)53)29-40(50-58-46(3,4)5)38-27-33(16-10-12-24-51)37(17-11-13-25-52)43(44(38)47)39-28-35(20-23-41(39)57-47)56-45(54)48-30-32-14-8-7-9-15-32/h6-9,14-15,18-23,27-28,33,37,42-44,51-52H,1,10-13,16-17,24-26,29-30H2,2-5H3,(H,48,54)(H,49,53)/t33-,37+,42-,43+,44+,47+/m0/s1
SMILES: C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C11H12N2O9/c14-4-8-9(15)10(16)11(22-8)21-5-1-2-6(12(17)18)7(3-5)13(19)20/h1-3,8-11,14-16H,4H2/t8-,9-,10+,11+/m0/s1
SMILES: CC1=CC(=NO1)NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C13H14N2O4/c1-6-4-9(15-19-6)14-12(16)10-7-2-3-8(5-7)11(10)13(17)18/h2-4,7-8,10-11H,5H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-,8+,10+,11+/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2C[C@@H]([C@@H]([C@@H]2C3=C(N1)C(=CC=C3)C(=O)[O-])Cl)SC4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C22H23ClN2O4S/c1-11(2)20-14-10-17(30-16-9-4-3-8-15(16)25(28)29)19(23)18(14)12-6-5-7-13(22(26)27)21(12)24-20/h3-9,11,14,17-20,24H,10H2,1-2H3,(H,26,27)/p-1/t14-,17+,18-,19+,20+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=NC=C5
InChI: InChI=1S/C22H16ClN3O3/c23-15-5-4-8-17(13-15)25-21(27)18-19(14-9-11-24-12-10-14)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19-,20-/m1/s1
SMILES: C[C@H](C1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,13,15,17-19,22-23H,6-12H2,1-3H3/t13-,15+,17?,18+,19+,20+,21-/m1/s1
SMILES: CC[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC(=CC=C3)Cl)[C@@]4(N1)C5=CC=CC=C5N(C4=O)CC6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C32H26ClN3O3/c1-2-25-27-28(30(38)36(29(27)37)22-13-8-12-21(33)17-22)32(34-25)24-15-5-6-16-26(24)35(31(32)39)18-20-11-7-10-19-9-3-4-14-23(19)20/h3-17,25,27-28,34H,2,18H2,1H3/t25-,27+,28-,32-/m0/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]([C@@H]([C@H](CO)O)O)[C@@H](C(=O)O)O)O)O)O)O
InChI: InChI=1S/C12H22O12/c13-1-3(15)5(16)10(9(20)11(21)22)24-12-8(19)7(18)6(17)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6-,7-,8+,9-,10-,12-/m0/s1
SMILES: CC1=CC(=CC=C1)NC(=O)COC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C24H22N2O5/c1-15-6-4-8-17(12-15)25-21(27)14-31-24(30)16-7-5-9-18(13-16)26-22(28)19-10-2-3-11-20(19)23(26)29/h2-9,12-13,19-20H,10-11,14H2,1H3,(H,25,27)/t19-,20+
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=C(C(=C6)OC)O)OC)C(=O)N(C5=O)C7=CC=C(C=C7)I)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C41H34Cl2IN3O8/c1-53-25-11-4-21(5-12-25)41-29(38(50)47(40(41)52)45-31-15-6-22(42)18-30(31)43)19-28-26(35(41)20-16-32(54-2)36(48)33(17-20)55-3)13-14-27-34(28)39(51)46(37(27)49)24-9-7-23(44)8-10-24/h4-13,15-18,27-29,34-35,45,48H,14,19H2,1-3H3/t27-,28+,29-,34-,35-,41+/m0/s1
SMILES: CCC1=CC(=O)OC2=C1C=CC(=C2)O[C@H](C)C(=O)N3CC[C@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15-,17-,23+/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H]([C@H](CN1C(=O)OCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC)CC=O
InChI: InChI=1S/C25H27NO7/c1-3-32-24(29)22-20(13-14-27)21(23(28)18-9-11-19(31-2)12-10-18)15-26(22)25(30)33-16-17-7-5-4-6-8-17/h4-12,14,20-22H,3,13,15-16H2,1-2H3/t20-,21-,22-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)COC
InChI: InChI=1S/C16H18N2O5S2/c1-10(19)11-3-5-12(6-4-11)18-13-8-25(21,22)9-14(13)24-16(18)17-15(20)7-23-2/h3-6,13-14H,7-9H2,1-2H3/t13-,14-/m1/s1
SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC
InChI: InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21?,22?,23+,24+,25-,26-,27+,28+,29-,32-,33-,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)C4=CC=CC=C4CNC(=O)C5=CC=CC=C5)CN6CCC[C@H]6COC
InChI: InChI=1S/C39H44N2O5/c1-27-36(24-41-22-8-12-34(41)26-44-2)45-39(46-37(27)30-16-14-28(25-42)15-17-30)32-20-18-29(19-21-32)35-13-7-6-11-33(35)23-40-38(43)31-9-4-3-5-10-31/h3-7,9-11,13-21,27,34,36-37,39,42H,8,12,22-26H2,1-2H3,(H,40,43)/t27-,34+,36+,37+,39+/m1/s1
SMILES: C=C1[C@@H]([C@@](C(=O)N1)(C(F)(F)F)NC(=O)C2CC2)C#N
InChI: InChI=1S/C11H10F3N3O2/c1-5-7(4-15)10(9(19)16-5,11(12,13)14)17-8(18)6-2-3-6/h6-7H,1-3H2,(H,16,19)(H,17,18)/t7-,10+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)C
InChI: InChI=1S/C30H28ClFN2O5/c1-13-9-15(10-14(2)25(13)35)24-17-6-7-18-23(28(38)33(4)26(18)36)19(17)12-20-27(37)34(29(39)30(20,24)3)16-5-8-22(32)21(31)11-16/h5-6,8-11,18-20,23-24,35H,7,12H2,1-4H3/t18-,19+,20-,23-,24-,30+/m0/s1
SMILES: CCCC(=O)OC[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)COC(=O)CCC
InChI: InChI=1S/C18H30O6/c1-5-7-14(19)21-10-12-9-13(11-22-15(20)8-6-2)17-16(12)23-18(3,4)24-17/h12-13,16-17H,5-11H2,1-4H3/t12-,13+,16-,17+
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)S(=O)(=O)C3=CC=CC=N3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C39H39NO7S/c41-48(42,35-23-13-14-24-40-35)39-38(46-28-33-21-11-4-12-22-33)37(45-27-32-19-9-3-10-20-32)36(44-26-31-17-7-2-8-18-31)34(47-39)29-43-25-30-15-5-1-6-16-30/h1-24,34,36-39H,25-29H2/t34-,36-,37+,38+,39-/m1/s1