EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=CC3=C(C=C2)OCCO3
InChI: InChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)11-23-14-6-7-16-17(10-14)22-9-8-21-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,19,20)/t12-,13+,15-/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C29H21Br2NO6/c1-38-23-10-15(33)6-7-17(23)24-16-8-9-18-25(19(16)11-20-26(24)22(34)12-21(31)27(20)35)29(37)32(28(18)36)14-4-2-13(30)3-5-14/h2-8,10,12,18-19,24-25,33H,9,11H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C\C4=CC=C(C=C4)O)O
InChI: InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3-/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@@H](NC(=S)NC2=C)C3=CC(=C(C=C3)OCC(=O)NCC4=CC=CC=C4)OC
InChI: InChI=1S/C29H30N4O5S/c1-18-26(28(35)32-21-11-7-8-12-22(21)36-2)27(33-29(39)31-18)20-13-14-23(24(15-20)37-3)38-17-25(34)30-16-19-9-5-4-6-10-19/h4-15,26-27H,1,16-17H2,2-3H3,(H,30,34)(H,32,35)(H2,31,33,39)/t26-,27-/m0/s1
SMILES: CC(=O)[C@@]12CCCC[C@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CCC5=C/C(=N\OC)/CC[C@]45C)C
InChI: InChI=1S/C26H39NO2/c1-17(28)26-12-6-5-7-19(26)16-23-21-9-8-18-15-20(27-29-4)10-13-24(18,2)22(21)11-14-25(23,26)3/h15,19,21-23H,5-14,16H2,1-4H3/b27-20-/t19-,21-,22+,23-,24-,25-,26-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)C6=CC=C(C=C6)C=CC7=C(C=CC(=C7)OC)OC)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C43H35ClF2N2O7/c1-43-31(40(51)48(42(43)53)26-11-15-33(45)32(44)20-26)21-30-28(38(43)24-8-16-35(49)34(46)19-24)13-14-29-37(30)41(52)47(39(29)50)25-9-5-22(6-10-25)4-7-23-18-27(54-2)12-17-36(23)55-3/h4-13,15-20,29-31,37-38,49H,14,21H2,1-3H3/t29-,30+,31-,37-,38-,43+/m0/s1
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22-,23+,25-,26+,27+,28+,29-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2C3=CC=CC=C3O[C@]1(NC(=S)N2)C
InChI: InChI=1S/C14H16N2O3S/c1-3-18-12(17)10-11-8-6-4-5-7-9(8)19-14(10,2)16-13(20)15-11/h4-7,10-11H,3H2,1-2H3,(H2,15,16,20)/t10-,11-,14+/m0/s1
SMILES: [2H][C@@]12CO[C@H]([C@@]([C@@]1(OC(O2)(C)C)[2H])([2H])OC(=S)OC3=CC=CC=C3)OC
InChI: InChI=1S/C16H20O6S/c1-16(2)21-11-9-18-14(17-3)13(12(11)22-16)20-15(23)19-10-7-5-4-6-8-10/h4-8,11-14H,9H2,1-3H3/t11-,12-,13+,14-/m1/s1/i11D,12D,13D
SMILES: C[N+]1(CC[C@H]2[C@@H](C1)C3=CC=CC=C3N2C(=O)C4=CC=CC=C4Cl)C
InChI: InChI=1S/C20H22ClN2O/c1-23(2)12-11-19-16(13-23)14-7-4-6-10-18(14)22(19)20(24)15-8-3-5-9-17(15)21/h3-10,16,19H,11-13H2,1-2H3/q+1/t16-,19-/m0/s1
SMILES: C[C@@]([C@@H]1C[C@@]23CC[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CCCN=C(N)N)OC)(C(C)(C)C)O
InChI: InChI=1S/C30H46N4O4/c1-26(2,3)27(4,35)20-17-28-10-11-30(20,37-6)24-29(28)12-15-34(14-7-13-33-25(31)32)21(28)16-18-8-9-19(36-5)23(38-24)22(18)29/h8-9,20-21,24,35H,7,10-17H2,1-6H3,(H4,31,32,33)/t20-,21+,24+,27+,28+,29-,30-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H21FN2O5/c1-12-4-2-3-9-19(12)17(25)22(18(26)21-19)10-16(24)27-11-15(23)13-5-7-14(20)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,21,26)/t12-,19+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)CCC7=CC=C(C=C7)O)Cl
InChI: InChI=1S/C33H28Cl2N2O6/c1-36-30(42)32(34)16-23-21(27(33(32,35)31(36)43)26-20-5-3-2-4-18(20)8-13-24(26)39)11-12-22-25(23)29(41)37(28(22)40)15-14-17-6-9-19(38)10-7-17/h2-11,13,22-23,25,27,38-39H,12,14-16H2,1H3/t22-,23+,25-,27+,32+,33-/m0/s1
SMILES: C[C@H]1CN2CCC[C@H]3[C@@H]2[C@H](C1=O)CCCCC[C@H]4CCCN5[C@H]4[C@@H](CCCCC3)C(=O)[C@H](C5)C
InChI: InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C
InChI: InChI=1S/C27H23Cl2FN4O6/c1-3-40-19-6-4-5-17(21(19)35)20-16-11-12-32-24(38)31(2)25(39)34(32)18(16)13-26(28)22(36)33(23(37)27(20,26)29)15-9-7-14(30)8-10-15/h4-11,18,20,35H,3,12-13H2,1-2H3/t18-,20-,26-,27+/m1/s1
SMILES: C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)[C@@H](CO)SC[C@@H](C(=O)O)N
InChI: InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32+,33+,34-,35+,37+,38-,39+,41+,42+,43+,44+,45+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](C(=CO1)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3/t11-,13-,14-/m1/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)C(=O)[O-])C
InChI: InChI=1S/C19H24N2O4S/c1-9-7-12(13(19(24)25)8-10(9)2)17(23)21-18-15(16(20)22)11-5-3-4-6-14(11)26-18/h12-13H,3-8H2,1-2H3,(H2,20,22)(H,21,23)(H,24,25)/p-1/t12-,13-/m1/s1
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)\C(C)C
InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,18-20,24-27H,8-17H2,1-6H3/b21-7-/t20-,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](C)[C@H](/C=C/C(C)OCC2=CC=C(C=C2)OC)O)C3=CC=CC=C3
InChI: InChI=1S/C26H31NO6/c1-17(32-16-20-11-13-22(31-4)14-12-20)10-15-23(28)18(2)25(29)27-19(3)24(33-26(27)30)21-8-6-5-7-9-21/h5-15,17-19,23-24,28H,16H2,1-4H3/b15-10+/t17?,18-,19-,23+,24-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC(=O)NC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C20H26N4O4/c1-12-7-8-15(13(2)10-12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-5-4-6-14(20)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,23,28)(H2,21,22,25,27)/t14-,20-/m0/s1
SMILES: C[C@@]1([C@@H](N2C(S1(=O)=O)CC2=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CN4C=CN=N4
InChI: InChI=1S/C17H17N5O7S/c1-17(10-20-7-6-18-19-20)15(21-13(23)8-14(21)30(17,27)28)16(24)29-9-11-2-4-12(5-3-11)22(25)26/h2-7,14-15H,8-10H2,1H3/t14?,15-,17-/m0/s1
SMILES: C[C@@H]1C[C@]2(C[C@@H]([C@H]1C(=O)OC(C)C)C(=O)O2)C
InChI: InChI=1S/C13H20O4/c1-7(2)16-12(15)10-8(3)5-13(4)6-9(10)11(14)17-13/h7-10H,5-6H2,1-4H3/t8-,9+,10+,13+/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H21NO6/c1-26-14-8-6-13(7-9-14)17(22)12-27-18(23)10-11-21-19(24)15-4-2-3-5-16(15)20(21)25/h2-3,6-9,15-16H,4-5,10-12H2,1H3/t15-,16-/m0/s1
SMILES: C1C=C2[C@@H](CO1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CN=CC=C3
InChI: InChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2/t14-,15+/m1/s1
SMILES: CC1=NN(C(=C1C(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)Cl)C4=CC=CC=C4
InChI: InChI=1S/C22H26ClN3O3/c1-15-20(21(23)26(24-15)18-9-3-2-4-10-18)22(28)29-14-19(27)25-12-11-16-7-5-6-8-17(16)13-25/h2-4,9-10,16-17H,5-8,11-14H2,1H3/t16-,17+/m0/s1
SMILES: CCC1=CC(=C(S1)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)C(=O)OCC
InChI: InChI=1S/C17H21NO5S/c1-3-10-9-13(17(22)23-4-2)15(24-10)18-14(19)11-7-5-6-8-12(11)16(20)21/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1
SMILES: CC1=CC2=C(C=C1)N=C(N=C2N[C@H]3CCCC[C@H]3N=C(N)N)NC(=O)C4=CC5=CC=CC=C5O4
InChI: InChI=1S/C25H27N7O2/c1-14-10-11-17-16(12-14)22(28-18-7-3-4-8-19(18)29-24(26)27)31-25(30-17)32-23(33)21-13-15-6-2-5-9-20(15)34-21/h2,5-6,9-13,18-19H,3-4,7-8H2,1H3,(H4,26,27,29)(H2,28,30,31,32,33)/t18-,19+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)/C=C/C2=NC3=CC=CC=C3S2
InChI: InChI=1S/C21H26N2O3S/c1-13-7-6-9-16(14(13)2)23-21(25)15(3)26-20(24)12-11-19-22-17-8-4-5-10-18(17)27-19/h4-5,8,10-16H,6-7,9H2,1-3H3,(H,23,25)/b12-11+/t13-,14-,15-,16+/m1/s1
SMILES: CCCOC(=O)N1C[C@@H]([C@H](C1)C(=O)NC2=C(C=C(C=C2)N3C=CC=CC3=O)F)C(=O)NC4=CC=C(C=C4)Cl
InChI: InChI=1S/C27H26ClFN4O5/c1-2-13-38-27(37)32-15-20(25(35)30-18-8-6-17(28)7-9-18)21(16-32)26(36)31-23-11-10-19(14-22(23)29)33-12-4-3-5-24(33)34/h3-12,14,20-21H,2,13,15-16H2,1H3,(H,30,35)(H,31,36)/t20-,21-/m0/s1
SMILES: C1=CC=C2C(=C1)C=CC3=C2[C@@]([C@H](C=C3)O)(C(=O)O)O
InChI: InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/t12-,15-/m0/s1
SMILES: C[C@H]1COC(=O)[C@@H](NC(=O)CC=C[C@H]([C@@H](COC(=O)CC=C1)OC)C)COCC2=CC=CC=C2
InChI: InChI=1S/C26H35NO7/c1-19-9-7-14-25(29)33-18-23(31-3)20(2)10-8-13-24(28)27-22(26(30)34-15-19)17-32-16-21-11-5-4-6-12-21/h4-12,19-20,22-23H,13-18H2,1-3H3,(H,27,28)/t19-,20-,22+,23-/m1/s1
SMILES: CCN1N=C(N=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N5CC[C@H](C5)NC(=O)N[C@@H]6CCNC6)NCC(C7=CC=CC=C7)C8=CC=CC=C8)O)O
InChI: InChI=1S/C35H43N13O4/c1-2-48-44-31(43-45-48)29-27(49)28(50)33(52-29)47-20-38-26-30(37-18-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22)41-34(42-32(26)47)46-16-14-24(19-46)40-35(51)39-23-13-15-36-17-23/h3-12,20,23-25,27-29,33,36,49-50H,2,13-19H2,1H3,(H,37,41,42)(H2,39,40,51)/t23-,24-,27+,28-,29+,33-/m1/s1
SMILES: CC(=O)O[C@H]1CCOC(=O)[C@@H]([C@@H]1OC(=S)C2=NC=CN2)[C@H]3CCCCN3CC4=CC=CC=C4
InChI: InChI=1S/C24H29N3O5S/c1-16(28)31-19-10-14-30-23(29)20(21(19)32-24(33)22-25-11-12-26-22)18-9-5-6-13-27(18)15-17-7-3-2-4-8-17/h2-4,7-8,11-12,18-21H,5-6,9-10,13-15H2,1H3,(H,25,26)/t18-,19+,20-,21-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CCCC2=CNC3=CC=CC=C32
InChI: InChI=1S/C21H28N2O3/c1-15-7-2-4-10-18(15)23-20(24)14-26-21(25)12-6-8-16-13-22-19-11-5-3-9-17(16)19/h3,5,9,11,13,15,18,22H,2,4,6-8,10,12,14H2,1H3,(H,23,24)/t15-,18+/m0/s1
SMILES: C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@@H]([C@H](CCC(=O)O1)O)O)C
InChI: InChI=1S/C14H22O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5,9-12,15-16H,4,6-8H2,1-2H3/b5-3+/t9-,10-,11+,12+/m1/s1
SMILES: C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)N=[N+]=[N-])C)C4=COC=C4
InChI: InChI=1S/C21H25N3O6/c1-20-6-4-12-19(27)30-15(11-5-7-29-10-11)9-21(12,2)17(20)16(25)14(23-24-22)8-13(20)18(26)28-3/h5,7,10,12-15,17H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)COC)OCCOCCO[C@@H]3[C@H](O[C@H]4[C@@H]3OC(O4)(C)C)COC)C
InChI: InChI=1S/C22H38O11/c1-21(2)30-17-15(13(11-23-5)28-19(17)32-21)26-9-7-25-8-10-27-16-14(12-24-6)29-20-18(16)31-22(3,4)33-20/h13-20H,7-12H2,1-6H3/t13-,14-,15-,16-,17-,18-,19-,20-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CN3CCN(CC3)C(=O)C4=CC=CS4
InChI: InChI=1S/C18H23N3O3S/c22-16-13-4-1-2-5-14(13)17(23)21(16)12-19-7-9-20(10-8-19)18(24)15-6-3-11-25-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14-/m1/s1
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)C
InChI: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26-/m1/s1
SMILES: CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@@H]3[C@](CCC[C@@]([C@H]([C@H]2O3)O)(C)OC(=O)C)(C)O)(C)OC(=O)C
InChI: InChI=1S/C24H40O7/c1-13(2)16-9-12-23(6,30-14(3)25)18-17(16)21-22(5,28)10-8-11-24(7,31-15(4)26)20(27)19(18)29-21/h13,16-21,27-28H,8-12H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1
SMILES: CC1(O[C@@H]2CN([C@H]([C@@H]2O1)[C@@H](CO)O)CC3=CC=CC=C3)C
InChI: InChI=1S/C16H23NO4/c1-16(2)20-13-9-17(8-11-6-4-3-5-7-11)14(12(19)10-18)15(13)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13-,14+,15-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@](C2=C(O1)C=CC(=C2)[N+](=O)[O-])(C)O
InChI: InChI=1S/C12H13NO6/c1-3-18-11(14)10-12(2,15)8-6-7(13(16)17)4-5-9(8)19-10/h4-6,10,15H,3H2,1-2H3/t10-,12-/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53
InChI: InChI=1S/C24H20N2O5S/c27-21(26-17-9-3-5-11-19(17)32-20-12-6-4-10-18(20)26)14-31-22(28)13-25-23(29)15-7-1-2-8-16(15)24(25)30/h1-6,9-12,15-16H,7-8,13-14H2/t15-,16-/m1/s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl)C(=O)O
InChI: InChI=1S/C20H15Cl2NO4/c21-10-4-6-14(16(22)8-10)20(26)27-11-5-7-17-15(9-11)12-2-1-3-13(12)18(23-17)19(24)25/h1-2,4-9,12-13,18,23H,3H2,(H,24,25)/t12-,13-,18+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C30H23BrN2O8/c1-13-8-22(34)26-21(27(13)35)12-19-17(24(26)20-9-14(31)10-23(41-2)28(20)36)6-7-18-25(19)30(38)32(29(18)37)15-4-3-5-16(11-15)33(39)40/h3-6,8-11,18-19,24-25,36H,7,12H2,1-2H3/t18-,19+,24+,25-/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)[O-])[N+](=O)[O-]
InChI: InChI=1S/C22H18N2O3/c25-20-11-9-14(12-19(20)24(26)27)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-10-18(21)23-22/h1-6,8-12,16-17,22-23,25H,7H2/p-1/t16-,17+,22+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC(=C5)Br)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C29H21BrClNO5/c1-13-10-23(34)26-21(27(13)35)12-19-17(24(26)20-11-14(30)2-9-22(20)33)7-8-18-25(19)29(37)32(28(18)36)16-5-3-15(31)4-6-16/h2-7,9-11,18-19,24-25,33H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4C(=O)C)C)C
InChI: InChI=1S/C24H38O3/c1-5-22(26)27-17-10-12-23(3)16(14-17)6-7-18-20-9-8-19(15(2)25)24(20,4)13-11-21(18)23/h16-21H,5-14H2,1-4H3/t16-,17+,18+,19?,20+,21+,23+,24-/m1/s1
SMILES: CCCCCCCC(=O)O[C@@H]/1[C@H]([C@@H]([C@]2(C=C[C@H]([C@@]([C@@H]2[C@H]([C@@]34[C@H](/C=C1/C)OC(=O)[C@@]3(O4)C)OC(=O)C)(C)O)O)C)O)O
InChI: InChI=1S/C30H44O11/c1-7-8-9-10-11-12-20(33)40-22-16(2)15-19-30(29(6,41-30)26(36)39-19)25(38-17(3)31)23-27(4,24(35)21(22)34)14-13-18(32)28(23,5)37/h13-15,18-19,21-25,32,34-35,37H,7-12H2,1-6H3/b16-15-/t18-,19+,21-,22+,23-,24+,25-,27+,28-,29+,30+/m1/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)CC(=C(C)C)C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)(C)C3=CC(=CC(=C3)C)C)C
InChI: InChI=1S/C30H47BO4/c1-19(2)24(18-31-34-29(8,9)30(10,11)35-31)27(32)33-26-17-20(3)12-13-25(26)28(6,7)23-15-21(4)14-22(5)16-23/h14-16,20,25-26H,12-13,17-18H2,1-11H3/t20-,25-,26-/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@H](CC#N)[C@]1([C@@H](C[C@H]2[C@H](O1)C[C@@H](C[C@H]3[C@H](O2)CC[C@H](O3)COC)C=O)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C36H55NO8Si/c1-23(2)46(24(3)4,25(5)6)45-33(16-17-37)36(7)34(43-35(39)27-12-10-9-11-13-27)20-31-32(44-36)19-26(21-38)18-30-29(42-31)15-14-28(41-30)22-40-8/h9-13,21,23-26,28-34H,14-16,18-20,22H2,1-8H3/t26-,28+,29-,30+,31+,32-,33-,34-,36+/m1/s1
SMILES: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@@]25CCCS5)C6=CC=C(C=C6)N7CCCC7
InChI: InChI=1S/C31H39NOS/c1-30-20-27(21-5-8-23(9-6-21)32-16-2-3-17-32)29-25-12-10-24(33)19-22(25)7-11-26(29)28(30)13-15-31(30)14-4-18-34-31/h5-6,8-9,19,26-28H,2-4,7,10-18,20H2,1H3/t26?,27-,28?,30+,31+/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@@H]4[C@H]([C@@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=CC(=CC=C6)F
InChI: InChI=1S/C26H15ClFNO5/c27-14-10-8-13(9-11-14)21-19-20(25(33)29(24(19)32)16-5-3-4-15(28)12-16)26(34-21)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20-,21+/m1/s1
SMILES: C[C@H]1C2=CC(=C(C=C2CCN1/C(=C\3/[C@@H]4[C@@H](C4(C)C)CC3=O)/C)O)OC
InChI: InChI=1S/C21H27NO3/c1-11-14-9-18(25-5)16(23)8-13(14)6-7-22(11)12(2)19-17(24)10-15-20(19)21(15,3)4/h8-9,11,15,20,23H,6-7,10H2,1-5H3/b19-12+/t11-,15-,20-/m0/s1
SMILES: C([C@H]1[C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
InChI: InChI=1S/C6H15O14P3/c7-1-2-4(18-21(9,10)11)3(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5+,6+/m0/s1
SMILES: C1=CC=C2C(=C1)N=CN2[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C(F)(F)F)O
InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)12(21)10(20)9(5-19)22-11(12)18-6-17-7-3-1-2-4-8(7)18/h1-4,6,9-11,19-21H,5H2/t9-,10-,11-,12-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(/C=C\I)O)[C@@H](CC4=C3C=CC(=C4)O)C#N
InChI: InChI=1S/C21H24INO2/c1-20-6-4-17-16-3-2-15(24)11-13(16)10-14(12-23)19(17)18(20)5-7-21(20,25)8-9-22/h2-3,8-9,11,14,17-19,24-25H,4-7,10H2,1H3/b9-8-/t14-,17+,18-,19+,20-,21+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3=CC4=C(C=C3)C(=O)C5=C4C=CC(=C5)CN6C=[N+](C=N6)C)O
InChI: InChI=1S/C26H22N4O5/c1-13(31)22-21-9-18(23(26(34)35)30(21)25(22)33)15-4-6-17-19(8-15)16-5-3-14(7-20(16)24(17)32)10-29-12-28(2)11-27-29/h3-8,11-13,21-22,31H,9-10H2,1-2H3/p+1/t13-,21-,22-/m1/s1
SMILES: CCCCCCCCCCCCN1[C@@H]([C@@H]([C@H]([C@H]1COC(=O)OC[C@@H]2[C@@H]([C@H]([C@H](N2CCCCCCCCCCCC)CO)O)O)O)O)CO
InChI: InChI=1S/C37H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-38-29(25-40)33(42)35(44)31(38)27-47-37(46)48-28-32-36(45)34(43)30(26-41)39(32)24-22-20-18-16-14-12-10-8-6-4-2/h29-36,40-45H,3-28H2,1-2H3/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(N2CCOC)CC3=CC=CC=C3
InChI: InChI=1S/C21H30N4O2S/c1-16-8-6-7-11-18(16)22-20(26)15-28-21-24-23-19(25(21)12-13-27-2)14-17-9-4-3-5-10-17/h3-5,9-10,16,18H,6-8,11-15H2,1-2H3,(H,22,26)/t16-,18+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)CC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C45H55NO14/c1-23(2)19-32(50)46-34(27-15-11-9-12-16-27)35(51)41(54)58-29-21-45(55)39(59-40(53)28-17-13-10-14-18-28)37-43(8,30(49)20-31-44(37,22-56-31)60-26(5)48)38(52)36(57-25(4)47)33(24(29)3)42(45,6)7/h9-18,23,29-31,34-37,39,49,51,55H,19-22H2,1-8H3,(H,46,50)/t29-,30-,31+,34-,35+,36+,37-,39-,43+,44-,45+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C(C)(C)C)O)O)OC(=O)C)COC(=O)C(C)(C)C)OCC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C41H51NO16/c1-21(43)54-32-28(42-34(47)24-16-12-13-17-25(24)35(42)48)36(51-18-23-14-10-9-11-15-23)57-27(20-53-39(50)41(6,7)8)31(32)58-37-33(55-22(2)44)30(46)29(45)26(56-37)19-52-38(49)40(3,4)5/h9-17,26-33,36-37,45-46H,18-20H2,1-8H3/t26-,27-,28-,29+,30+,31-,32-,33-,36-,37+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C=C[C@H](O1)C#C/C=C\Cl)OC(=O)C
InChI: InChI=1S/C14H15ClO5/c1-10(16)18-9-14-13(19-11(2)17)7-6-12(20-14)5-3-4-8-15/h4,6-8,12-14H,9H2,1-2H3/b8-4-/t12-,13+,14-/m1/s1
SMILES: C[N+]1=CC=C(C=C1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]
InChI: InChI=1S/C20H20N6O5S3/c1-25-5-3-11(4-6-25)32-7-10-8-33-18-14(17(28)26(18)15(10)19(29)30)23-16(27)13(24-31-2)12-9-34-20(21)22-12/h3-6,9,14,18H,7-8H2,1-2H3,(H3-,21,22,23,27,29,30)/b24-13-/t14-,18-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NCCOC3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H23ClN2O4/c20-13-5-7-14(8-6-13)26-12-10-21-17(23)9-11-22-18(24)15-3-1-2-4-16(15)19(22)25/h5-8,15-16H,1-4,9-12H2,(H,21,23)/t15-,16+
SMILES: C1C[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)F)Cl)[C@@]5(N2C1)C6=C(C=CC(=C6)Cl)NC5=O
InChI: InChI=1S/C22H16Cl2FN3O3/c23-10-3-6-15-12(8-10)22(21(31)26-15)18-17(16-2-1-7-27(16)22)19(29)28(20(18)30)11-4-5-14(25)13(24)9-11/h3-6,8-9,16-18H,1-2,7H2,(H,26,31)/t16-,17+,18+,22+/m1/s1
SMILES: C1[C@@H]([C@H]1C(CC(CC2=CC=CC=C2)CC3=CC=CC=C3)(C(=O)O)N)C(=O)O
InChI: InChI=1S/C22H25NO4/c23-22(21(26)27,19-13-18(19)20(24)25)14-17(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-19H,11-14,23H2,(H,24,25)(H,26,27)/t18-,19-,22?/m0/s1
SMILES: CC(C)CCN([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=CC=CC=C23)C(=O)NCCO)C(=O)CC(C)C
InChI: InChI=1S/C25H36N2O5/c1-15(2)9-11-27(21(29)13-16(3)4)19-14-18(25(31)26-10-12-28)22-17-7-5-6-8-20(17)32-24(22)23(19)30/h5-8,14-16,19,22-24,28,30H,9-13H2,1-4H3,(H,26,31)/t19-,22+,23+,24+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OCC[C@@H]1[C@H](CC(=O)O1)C(=C)C
InChI: InChI=1S/C18H34O3Si/c1-12(2)16-11-18(19)21-17(16)9-10-20-22(13(3)4,14(5)6)15(7)8/h13-17H,1,9-11H2,2-8H3/t16-,17-/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@@]([C@]13CC[C@@](O3)(CC(=O)O)CO)(CC[C@H]([C@]2(C)CO)O)C
InChI: InChI=1S/C20H34O6/c1-13-4-5-14-17(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/t13-,14+,15+,17+,18-,19+,20-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)C2=CSC(=N2)C3=CSC=C3
InChI: InChI=1S/C17H22N4OS3/c1-10-4-3-5-13(11(10)2)19-17(23)21-20-15(22)14-9-25-16(18-14)12-6-7-24-8-12/h6-11,13H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t10-,11-,13+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN=C(S2)NC3=CC=CC=C3
InChI: InChI=1S/C18H24N4OS2/c1-12-8-6-7-11-15(12)20-16(23)13(2)24-18-22-21-17(25-18)19-14-9-4-3-5-10-14/h3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,19,21)(H,20,23)/t12-,13-,15+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@]3(O2)[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C55H58O11/c1-56-54-52(61-36-44-28-16-6-17-29-44)50(59-34-42-24-12-4-13-25-42)49-46(64-54)39-63-55(66-49)53(62-37-45-30-18-7-19-31-45)51(60-35-43-26-14-5-15-27-43)48(58-33-41-22-10-3-11-23-41)47(65-55)38-57-32-40-20-8-2-9-21-40/h2-31,46-54H,32-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54+,55-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)N(C)CC=C)N=C(S3)NCC4=CC=CC=C4)(C)CO)O
InChI: InChI=1S/C27H37N3O3S/c1-5-13-30(4)23(33)14-19-24-20(34-25(29-24)28-16-18-9-7-6-8-10-18)15-21-26(19,2)12-11-22(32)27(21,3)17-31/h5-10,19,21-22,31-32H,1,11-17H2,2-4H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OP(C4=CC=CC=C4)C5=CC=CC=C5)C(C6=CC=CC=C6)(C7=CC=CC=C7)OP(C8=CC=CC=C8)C9=CC=CC=C9)C.Cl[Pd]Cl
InChI: InChI=1S/C55H48O4P2.2ClH.Pd/c1-53(2)56-51(54(43-27-11-3-12-28-43,44-29-13-4-14-30-44)58-60(47-35-19-7-20-36-47)48-37-21-8-22-38-48)52(57-53)55(45-31-15-5-16-32-45,46-33-17-6-18-34-46)59-61(49-39-23-9-24-40-49)50-41-25-10-26-42-50;;;/h3-42,51-52H,1-2H3;2*1H;/q;;;+2/p-2/t51-,52-;;;/m1.../s1
SMILES: C1CCC(C1)SC2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)NC5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C23H25N5O4S/c29-23(24-17-11-5-7-14-6-1-4-10-16(14)17)32-19-13-31-20-18(12-30-21(19)20)28-22(25-26-27-28)33-15-8-2-3-9-15/h1,4-7,10-11,15,18-21H,2-3,8-9,12-13H2,(H,24,29)/t18-,19+,20+,21+/m0/s1
SMILES: CC1=CC=C(C=C1)CN2C[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C2=O)C(=O)OC(C)C
InChI: InChI=1S/C20H23NO4/c1-12(2)24-19(23)16-15-8-9-20(25-15)11-21(18(22)17(16)20)10-14-6-4-13(3)5-7-14/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16-,17-,20-/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCCN6CC6)OCC=C)CCCCO)CCCCO)C(=O)CC7=CC(=CC=C7)OC
InChI: InChI=1S/C48H67N3O9/c1-4-20-51(44(54)30-34-13-12-15-36(29-34)55-3)43-33-41(49-60-45-17-8-11-27-57-45)39-31-35(14-6-9-24-52)38(16-7-10-25-53)46-40-32-37(56-28-23-50-21-22-50)18-19-42(40)59-48(43,47(39)46)58-26-5-2/h5,12-13,15,18-19,29,31-32,35,38,43,45-47,52-53H,2,4,6-11,14,16-17,20-28,30,33H2,1,3H3/t35-,38+,43-,45?,46+,47+,48+/m0/s1
SMILES: CC1=CC[C@@H]([C@@H]2[C@]1([C@H](O[C@H]2/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)/C)CC#C[Si](C)(C)C)C=O)C(C)C
InChI: InChI=1S/C32H56O3Si2/c1-22(2)28-17-16-27(10)32(21-33)29(15-14-20-36(11,12)13)35-31(30(28)32)26(9)18-19-34-37(23(3)4,24(5)6)25(7)8/h16,18,21-25,28-31H,15,17,19H2,1-13H3/b26-18+/t28-,29-,30+,31+,32-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)S(=O)(=O)C)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=C(S5)C)C
InChI: InChI=1S/C35H45NO5S3/c1-24-7-5-17-34(3)31(15-18-35(34,39)23-36(44(4,40)41)19-16-28-8-6-20-42-28)29-13-11-26(21-27(37)12-9-24)22-30(29)33(38)32-14-10-25(2)43-32/h6-8,10-11,13-14,20,22,27,31,37,39H,5,9,12,15-19,21,23H2,1-4H3/t27-,31-,34-,35+/m0/s1
SMILES: CC1=C([C@H]([C@H]2C(=N1)CC(CC2=O)(C)C)C3=CC=CC=C3Cl)C(=O)OC4CCCC4
InChI: InChI=1S/C24H28ClNO3/c1-14-20(23(28)29-15-8-4-5-9-15)21(16-10-6-7-11-17(16)25)22-18(26-14)12-24(2,3)13-19(22)27/h6-7,10-11,15,21-22H,4-5,8-9,12-13H2,1-3H3/t21-,22+/m1/s1
SMILES: CCCN1C2=CC=CC=C2N(C1=O)CCC(=O)OCC(=O)N[C@H]3CCCC[C@H]3C
InChI: InChI=1S/C22H31N3O4/c1-3-13-24-18-10-6-7-11-19(18)25(22(24)28)14-12-21(27)29-15-20(26)23-17-9-5-4-8-16(17)2/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,23,26)/t16-,17+/m1/s1
SMILES: CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C[C@@H]([C@H]3O)O
InChI: InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@H](C(=O)N2[C@@H]1SC[C@H]2C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C18H22N2O5S/c1-11-7-8-13(15(21)20-14(17(22)23)10-26-16(11)20)19-18(24)25-9-12-5-3-2-4-6-12/h2-6,11,13-14,16H,7-10H2,1H3,(H,19,24)(H,22,23)/t11-,13+,14+,16-/m1/s1