EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=C(C=CC(=C1)O)[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)C8=CC=C(C=C8)[N+](=O)[O-]
InChI: InChI=1S/C39H28Cl2F3N5O8/c1-57-30-15-23(50)10-11-25(30)32-24-12-13-26-31(36(53)47(34(26)51)21-6-8-22(9-7-21)49(55)56)27(24)16-28-35(52)48(37(54)38(28,32)18-2-4-20(40)5-3-18)46-33-29(41)14-19(17-45-33)39(42,43)44/h2-12,14-15,17,26-28,31-32,50H,13,16H2,1H3,(H,45,46)/t26-,27+,28-,31-,32+,38+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=CC=C6Cl
InChI: InChI=1S/C27H19ClN2O3/c28-19-12-6-7-13-20(19)30-26(32)21-22(27(30)33)24(25(31)17-9-2-1-3-10-17)29-15-14-16-8-4-5-11-18(16)23(21)29/h1-15,21-24H/t21-,22+,23+,24-/m0/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]3[C@H](C(=N2)C(=O)OC)C(=O)N(C3=O)C4=C(C(=CC=C4)Cl)C
InChI: InChI=1S/C21H18ClN3O4/c1-11-7-9-13(10-8-11)25-18-16(17(23-25)21(28)29-3)19(26)24(20(18)27)15-6-4-5-14(22)12(15)2/h4-10,16,18H,1-3H3/t16-,18+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@@H]3C2=O)C=C4)Br
InChI: InChI=1S/C17H16BrNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3/t10-,11+,14-,15-/m0/s1
SMILES: CCOC(=O)C(=CN[C@@H]1[C@H]2[C@@H]([C@@H](O1)[C@H](C)OS(=O)(=O)C)OC(O2)(C)C)C(=O)OCC
InChI: InChI=1S/C18H29NO10S/c1-7-24-16(20)11(17(21)25-8-2)9-19-15-14-13(27-18(4,5)28-14)12(26-15)10(3)29-30(6,22)23/h9-10,12-15,19H,7-8H2,1-6H3/t10-,12-,13+,14+,15-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=CC=CC=C7OCCO)Cl)CBr)Cl
InChI: InChI=1S/C39H35BrCl2N2O8/c1-50-25-13-16-30(51-2)23(19-25)10-7-22-8-11-24(12-9-22)44-34(46)28-15-14-26-29(32(28)35(44)47)20-38(41)36(48)43(21-40)37(49)39(38,42)33(26)27-5-3-4-6-31(27)52-18-17-45/h3-14,16,19,28-29,32-33,45H,15,17-18,20-21H2,1-2H3/t28-,29+,32-,33+,38+,39-/m0/s1
SMILES: COC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI: InChI=1S/C38H38N4O5/c1-47-37(45)31-17-9-15-29(21-31)25-42-34(23-27-12-6-3-7-13-27)36(44)35(43)33(22-26-10-4-2-5-11-26)41(38(42)46)24-28-14-8-16-30(20-28)32-18-19-39-40-32/h2-21,33-36,43-44H,22-25H2,1H3,(H,39,40)/t33-,34-,35+,36+/m1/s1
SMILES: CC1=CC(=CC=C1)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C19H20N2O5/c1-12-5-4-6-13(9-12)20-16(22)11-26-17(23)10-21-18(24)14-7-2-3-8-15(14)19(21)25/h2-6,9,14-15H,7-8,10-11H2,1H3,(H,20,22)/t14-,15-/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C15H20O6S/c1-2-22-15-13(12(18)11(17)10(8-16)20-15)21-14(19)9-6-4-3-5-7-9/h3-7,10-13,15-18H,2,8H2,1H3/t10-,11-,12+,13-,15+/m1/s1
SMILES: C1CSC2(S1)C[C@@H](C[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)N=[N+]=[N-])O[C@@H]4[C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C41H37N3O10S2/c42-44-43-31-23-30(24-41(55-21-22-56-41)35(31)54-39(48)29-19-11-4-12-20-29)50-40-34(53-38(47)28-17-9-3-10-18-28)33(52-37(46)27-15-7-2-8-16-27)32(51-40)25-49-36(45)26-13-5-1-6-14-26/h1-20,30-35,40H,21-25H2/t30-,31-,32-,33-,34+,35+,40+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)CN2C=[N+](C3=CC=CC=C32)CC(=O)O[C@@H]4C[C@@H](CC[C@@H]4C(C)C)C)C(C)C
InChI: InChI=1S/C31H47N2O4/c1-20(2)24-13-11-22(5)15-28(24)36-30(34)17-32-19-33(27-10-8-7-9-26(27)32)18-31(35)37-29-16-23(6)12-14-25(29)21(3)4/h7-10,19-25,28-29H,11-18H2,1-6H3/q+1/t22-,23+,24-,25-,28-,29-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H20N2O3/c1-11-7-3-6-10-15(11)19-16(21)12(2)20-17(22)13-8-4-5-9-14(13)18(20)23/h3-7,10,12-14H,8-9H2,1-2H3,(H,19,21)/t12-,13-,14-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C[C@@H]2[C@@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)CS(=O)(=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C32H30O4S2/c1-21-11-15-23(16-12-21)37(33,34)19-29-30(20-38(35,36)24-17-13-22(2)14-18-24)32-27-9-5-3-7-25(27)31(29)26-8-4-6-10-28(26)32/h3-18,29-32H,19-20H2,1-2H3/t29-,30+,31?,32?
SMILES: C[C@H]1CCC[C@H]([C@H]1C)N2C[C@H](CC2=O)C(=O)OCC(=O)C3=C(N(C(=C3)C)CCOC)C
InChI: InChI=1S/C24H36N2O5/c1-15-7-6-8-21(17(15)3)26-13-19(12-23(26)28)24(29)31-14-22(27)20-11-16(2)25(18(20)4)9-10-30-5/h11,15,17,19,21H,6-10,12-14H2,1-5H3/t15-,17-,19-,21+/m0/s1
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=CC=C(C=C9)N1CCOCC1
InChI: InChI=1S/C54H48N4O8/c1-63-42-24-17-35(18-25-42)15-16-36-19-26-45-44(33-36)54(53(62)56-45)46(51(60)55-40-20-22-41(23-21-40)57-27-30-64-31-28-57)48-52(61)66-49(38-11-6-3-7-12-38)47(37-9-4-2-5-10-37)58(48)50(54)39-13-8-14-43(34-39)65-32-29-59/h2-14,17-26,33-34,46-50,59H,27-32H2,1H3,(H,55,60)(H,56,62)/t46-,47-,48-,49+,50+,54-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCCO4
InChI: InChI=1S/C20H24N2O7/c23-19(21-7-3-5-13-4-1-2-6-15(13)21)12-29-20(24)14-10-17-18(28-9-8-27-17)11-16(14)22(25)26/h10-11,13,15H,1-9,12H2/t13-,15+/m0/s1
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C22H30N4O3/c1-24-12-14-25(15-13-24)17-8-6-16(7-9-17)23-20(27)10-11-26-21(28)18-4-2-3-5-19(18)22(26)29/h6-9,18-19H,2-5,10-15H2,1H3,(H,23,27)/t18-,19-/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)NC[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@H](C(C)C)NC(=O)CCC(=O)O)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C41H61N7O13/c1-21(2)15-27-30(49)17-26(37(55)45-28(36(42)54)16-22(3)4)19-43-39(57)35(48-41(59)60-20-25-11-9-8-10-12-25)24(7)61-33(53)18-29(38(56)44-27)46-40(58)34(23(5)6)47-31(50)13-14-32(51)52/h8-12,21-24,26-29,34-35H,13-20H2,1-7H3,(H2,42,54)(H,43,57)(H,44,56)(H,45,55)(H,46,58)(H,47,50)(H,48,59)(H,51,52)/t24-,26+,27+,28+,29+,34+,35+/m1/s1
SMILES: CCOC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O
InChI: InChI=1S/C39H46BrN5O9S/c1-3-52-38-43-28(21-55-38)27-18-31(25-15-16-30(51-2)32(40)33(25)41-27)53-24-17-29-34(46)44-39(36(48)49)19-22(39)11-7-5-4-6-8-14-26(35(47)45(29)20-24)42-37(50)54-23-12-9-10-13-23/h7,11,15-16,18,21-24,26,29H,3-6,8-10,12-14,17,19-20H2,1-2H3,(H,42,50)(H,44,46)(H,48,49)/b11-7-/t22-,24-,26+,29+,39-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4(OCCO4)CO)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C23H32O4/c1-22-10-9-18-17-6-4-16(25-2)13-15(17)3-5-19(18)20(22)7-8-21(22)23(14-24)26-11-12-27-23/h4,6,13,18-21,24H,3,5,7-12,14H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=C)[C@H]2[C@@H](N(C(=O)C2=O)CCO)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C21H21N3O6/c1-13(22-15-5-9-17(30-2)10-6-15)18-19(23(11-12-25)21(27)20(18)26)14-3-7-16(8-4-14)24(28)29/h3-10,18-19,22,25H,1,11-12H2,2H3/t18-,19-/m0/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)OCC=C)CSC4=NN=C(S4)C
InChI: InChI=1S/C27H31N3O5S2/c1-4-13-33-26(32)28-14-19-5-11-22(12-6-19)25-34-23(16-36-27-30-29-18(3)37-27)17(2)24(35-25)21-9-7-20(15-31)8-10-21/h4-12,17,23-25,31H,1,13-16H2,2-3H3,(H,28,32)/t17-,23+,24+,25+/m0/s1
SMILES: CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)C)C(=O)C
InChI: InChI=1S/C25H32O4/c1-6-22(28)29-25(16(3)26)15(2)13-21-19-8-7-17-14-18(27)9-11-23(17,4)20(19)10-12-24(21,25)5/h7-9,11,14-15,19-21H,6,10,12-13H2,1-5H3/t15-,19+,20-,21-,23-,24-,25-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](C([C@H]([C@@H](C2OCC3=CC=CC=C3)O1)OCC4=CC=CC=C4)O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C30H34O6/c1-30(2)35-28-25(32-18-21-12-6-3-7-13-21)24(31)26(33-19-22-14-8-4-9-15-22)29(36-30)27(28)34-20-23-16-10-5-11-17-23/h3-17,24-29,31H,18-20H2,1-2H3/t24?,25-,26-,27?,28-,29+/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)NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NC(=C(O5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C41H38F3N3O6S/c1-25-33(24-54-40-46-34(27-9-4-2-5-10-27)36(53-40)28-11-6-3-7-12-28)51-38(52-35(25)29-16-14-26(23-48)15-17-29)30-18-20-31(21-19-30)45-37(49)32-13-8-22-47(32)39(50)41(42,43)44/h2-7,9-12,14-21,25,32-33,35,38,48H,8,13,22-24H2,1H3,(H,45,49)/t25-,32+,33+,35+,38+/m1/s1
SMILES: C[C@@H]1C[C@]2([C@H](COC2=O)[C@@H]3[C@H]1O3)OC(=O)C
InChI: InChI=1S/C11H14O5/c1-5-3-11(16-6(2)12)7(4-14-10(11)13)9-8(5)15-9/h5,7-9H,3-4H2,1-2H3/t5-,7-,8+,9-,11-/m1/s1
SMILES: CC[C@H](C[C@@H]1CC(=C2[C@@]3([C@H]1N(CC3)CC4=CC=CC=C4)C5=CC=CC=C5N2)C(=O)OC)COC(=O)C6=CC=CC=C6
InChI: InChI=1S/C35H38N2O4/c1-3-24(23-41-33(38)26-14-8-5-9-15-26)20-27-21-28(34(39)40-2)31-35(29-16-10-11-17-30(29)36-31)18-19-37(32(27)35)22-25-12-6-4-7-13-25/h4-17,24,27,32,36H,3,18-23H2,1-2H3/t24-,27-,32+,35+/m1/s1
SMILES: C/C=C(/C(=O)C)\S[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C42H54O6S/c1-6-38(31(5)43)49-41-40(46-27-34-20-14-9-15-21-34)39(45-26-33-18-12-8-13-19-33)37(28-44-25-32-16-10-7-11-17-32)48-42(41)47-36-24-30(4)22-23-35(36)29(2)3/h6-21,29-30,35-37,39-42H,22-28H2,1-5H3/b38-6-/t30-,35+,36-,37-,39-,40+,41-,42-/m1/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)I)O)OC)C(=O)N(C4=O)CC6=CC=CS6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C33H27ClFIN2O6S/c1-33-21(30(41)38(32(33)43)16-5-8-23(35)22(34)12-16)13-20-18(27(33)15-10-24(36)28(39)25(11-15)44-2)6-7-19-26(20)31(42)37(29(19)40)14-17-4-3-9-45-17/h3-6,8-12,19-21,26-27,39H,7,13-14H2,1-2H3/t19-,20+,21-,26-,27-,33+/m0/s1
SMILES: C[N@@+]1(CC2=CC=CC=C2C[C@H]1C3=CC=C(C=C3)OC)C[Si](C)(C)C
InChI: InChI=1S/C21H30NOSi/c1-22(16-24(3,4)5)15-19-9-7-6-8-18(19)14-21(22)17-10-12-20(23-2)13-11-17/h6-13,21H,14-16H2,1-5H3/q+1/t21-,22+/m0/s1
SMILES: C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O
InChI: InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1
SMILES: C1[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C(=O)N1CC4=CC=CC=N4)C(=O)O
InChI: InChI=1S/C15H14N2O4/c18-13-12-11(14(19)20)10-4-5-15(12,21-10)8-17(13)7-9-3-1-2-6-16-9/h1-6,10-12H,7-8H2,(H,19,20)/t10-,11-,12+,15-/m0/s1
SMILES: CC[C@@H]([C@H]([C@H]1[C@@H]([C@H]1C(=O)O)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]3CSC(N3C(=O)OC(C)(C)C)(C)C
InChI: InChI=1S/C31H50N2O6SSi/c1-12-20(32-26(34)21-18-40-31(8,9)33(21)28(37)38-29(2,3)4)25(39-41(10,11)30(5,6)7)23-22(24(23)27(35)36)19-16-14-13-15-17-19/h13-17,20-25H,12,18H2,1-11H3,(H,32,34)(H,35,36)/t20-,21-,22-,23-,24+,25+/m0/s1
SMILES: CN(C)C1=CC(=CC=C1)OC2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4[NH2+]CC5=CC=CC=C5
InChI: InChI=1S/C22H26N6O3/c1-27(2)16-9-6-10-17(11-16)31-22-24-25-26-28(22)19-14-30-20-18(13-29-21(19)20)23-12-15-7-4-3-5-8-15/h3-11,18-21,23H,12-14H2,1-2H3/p+1/t18-,19-,20+,21+/m0/s1
SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CC(=O)CC[C@H]2CC=C)OCC3=CC=CC=C3
InChI: InChI=1S/C31H42O2/c1-5-7-8-12-20-31(3,4)26-17-19-28(29-22-27(32)18-16-25(29)13-6-2)30(21-26)33-23-24-14-10-9-11-15-24/h6,9-11,14-15,17,19,21,25,29H,2,5,7-8,12-13,16,18,20,22-23H2,1,3-4H3/t25-,29-/m1/s1
SMILES: CCCCCCCCCCCOP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C17H35O9P/c1-2-3-4-5-6-7-8-9-10-11-25-27(23,24)26-17-15(21)13(19)12(18)14(20)16(17)22/h12-22H,2-11H2,1H3,(H,23,24)/t12?,13-,14+,15-,16-,17?/m1/s1
SMILES: CC[C@]12[C@H]([C@H]3[C@@H](CO1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C13H22O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
SMILES: CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)C#N)C
InChI: InChI=1S/C22H27NO3/c1-14(24)26-20(2,3)15-7-8-17-16(11-15)18(25)12-19-21(4,13-23)9-6-10-22(17,19)5/h7-8,11,19H,6,9-10,12H2,1-5H3/t19-,21+,22-/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@H](C(=O)NC3=O)SC4=C2SC(=O)N4)OC
InChI: InChI=1S/C16H14N2O5S2/c1-22-7-4-3-6(5-8(7)23-2)9-10-11(14(20)17-13(10)19)24-15-12(9)25-16(21)18-15/h3-5,9-11H,1-2H3,(H,18,21)(H,17,19,20)/t9-,10+,11+/m0/s1
SMILES: C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24C1CCC(O3)(OO4)C)CC#CC5=CC=CN5C)C
InChI: InChI=1S/C23H31NO4/c1-15-10-11-19-16(2)20(9-5-7-17-8-6-14-24(17)4)25-21-23(19)18(15)12-13-22(3,26-21)27-28-23/h6,8,14-16,18-21H,9-13H2,1-4H3/t15-,16-,18?,19?,20-,21-,22?,23-/m1/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=CC(=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN4CCC(CC4)(C5=CC=C(C=C5)Cl)O
InChI: InChI=1S/C35H42ClN3O7/c1-3-44-31(41)20-37-34(42)38-29-6-4-5-26(19-29)33-45-30(23(2)32(46-33)25-9-7-24(22-40)8-10-25)21-39-17-15-35(43,16-18-39)27-11-13-28(36)14-12-27/h4-14,19,23,30,32-33,40,43H,3,15-18,20-22H2,1-2H3,(H2,37,38,42)/t23-,30+,32+,33+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2C[C@@H]2C(=O)NNC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H18N4O3S/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)20-21-18(26)19-13-6-8-14(9-7-13)22(24)25/h2-9,15-16H,10H2,1H3,(H,20,23)(H2,19,21,26)/t15-,16+/m1/s1
SMILES: C1CCN(CC1)C(=O)[C@]2([C@@H](O2)C3=CC=CC=C3)[C@H](C4=CC=CC=C4)O
InChI: InChI=1S/C21H23NO3/c23-18(16-10-4-1-5-11-16)21(20(24)22-14-8-3-9-15-22)19(25-21)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,23H,3,8-9,14-15H2/t18-,19-,21+/m0/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
InChI: InChI=1S/C28H42O7/c1-15(6-9-25(32)33)20-7-8-21-26-22(14-24(28(20,21)5)35-17(3)30)27(4)11-10-19(34-16(2)29)12-18(27)13-23(26)31/h15,18-22,24,26H,6-14H2,1-5H3,(H,32,33)/t15-,18-,19+,20+,21?,22?,24-,26?,27-,28+/m0/s1
SMILES: CC1O[C@@H]2[C@H]([C@H](O1)[C@H]([C@@H]([C@@H]2OCCCCO[Si](C)(C)C(C)(C)C)OCC3=CC=CC=C3)OCC=C)OCC4=CC=CC=C4
InChI: InChI=1S/C35H52O7Si/c1-8-21-36-30-29(38-24-27-17-11-9-12-18-27)31(37-22-15-16-23-40-43(6,7)35(3,4)5)34-32(33(30)41-26(2)42-34)39-25-28-19-13-10-14-20-28/h8-14,17-20,26,29-34H,1,15-16,21-25H2,2-7H3/t26?,29-,30-,31-,32-,33+,34-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OCCCNC(=O)C(F)(F)F
InChI: InChI=1S/C21H23F3N4O7/c22-21(23,24)19(32)25-8-4-10-34-16-15(30)13(11-29)35-18(16)28-9-7-14(27-20(28)33)26-17(31)12-5-2-1-3-6-12/h1-3,5-7,9,13,15-16,18,29-30H,4,8,10-11H2,(H,25,32)(H,26,27,31,33)/t13-,15-,16-,18-/m1/s1
SMILES: CCOCO[C@H]1[C@H](CCC=C1C2=CCC[C@@H]([C@@H]2OCOCC)O[Si](C)(C)C(C)(C)C(C)C)O[Si](C)(C)C(C)(C)C(C)C
InChI: InChI=1S/C34H66O6Si2/c1-15-35-23-37-31-27(19-17-21-29(31)39-41(11,12)33(7,8)25(3)4)28-20-18-22-30(32(28)38-24-36-16-2)40-42(13,14)34(9,10)26(5)6/h19-20,25-26,29-32H,15-18,21-24H2,1-14H3/t29-,30-,31+,32+/m0/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)N4C(=O)C5=CC=CC=C5C4=O)CSC6=NC7=CC=CC=C7S6
InChI: InChI=1S/C34H28N2O5S2/c1-20-28(19-42-34-35-27-8-4-5-9-29(27)43-34)40-33(41-30(20)22-12-10-21(18-37)11-13-22)23-14-16-24(17-15-23)36-31(38)25-6-2-3-7-26(25)32(36)39/h2-17,20,28,30,33,37H,18-19H2,1H3/t20-,28+,30+,33+/m0/s1
SMILES: CN(C)[C@@H]1C=C(S[C@H]([C@@H]1[N+](=O)[O-])C2=CC=CC3=CC=CC=C32)C4=CC=C(C=C4)F
InChI: InChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/t20-,22-,23+/m1/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)C3=CC=CC=C3F
InChI: InChI=1S/C18H14FNO2/c1-11-8-15(11)17-7-6-13(22-17)9-12(10-20)18(21)14-4-2-3-5-16(14)19/h2-7,9,11,15H,8H2,1H3/b12-9+/t11-,15+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2C[C@H]([C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O
InChI: InChI=1S/C48H54O10/c1-51-48-42(50)46(56-31-37-23-13-5-14-24-37)45(55-30-36-21-11-4-12-22-36)41(58-48)33-52-40-27-39(49)43(53-28-34-17-7-2-8-18-34)47(57-32-38-25-15-6-16-26-38)44(40)54-29-35-19-9-3-10-20-35/h2-26,39-50H,27-33H2,1H3/t39-,40+,41-,42-,43-,44+,45-,46-,47+,48+/m1/s1
SMILES: CCOC(=O)[C@]1([C@H](C2=CC=CC=C2OC1=O)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C26H21FO5/c1-2-31-24(29)26(16-21(28)17-12-14-19(27)15-13-17)23(18-8-4-3-5-9-18)20-10-6-7-11-22(20)32-25(26)30/h3-15,23H,2,16H2,1H3/t23-,26+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C11H17N5O10P2/c1-23-8-7(26-28(20,21)22)5(2-24-27(17,18)19)25-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=NN=C2SCC(=O)N[C@@H](C)C(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C23H34N4O2S/c1-15(2)17(4)24-21(28)14-30-23-26-25-22(18-10-12-19(29-5)13-11-18)27(23)20-9-7-6-8-16(20)3/h10-13,15-17,20H,6-9,14H2,1-5H3,(H,24,28)/t16-,17-,20+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)C2=NN(C(=O)C3=CC=CC=C32)C(C)C
InChI: InChI=1S/C20H27N5O2S/c1-12(2)25-19(27)15-10-6-5-9-14(15)17(24-25)18(26)22-23-20(28)21-16-11-7-4-8-13(16)3/h5-6,9-10,12-13,16H,4,7-8,11H2,1-3H3,(H,22,26)(H2,21,23,28)/t13-,16-/m1/s1
SMILES: C[C@]12C[C@@H](C3C(C1CC[C@@H]2O[Si](C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C27H48O3Si3/c1-27-18-24(29-32(5,6)7)26-21-14-12-20(28-31(2,3)4)17-19(21)11-13-22(26)23(27)15-16-25(27)30-33(8,9)10/h12,14,17,22-26H,11,13,15-16,18H2,1-10H3/t22?,23?,24-,25-,26?,27-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F)O
InChI: InChI=1S/C43H31F6NO5/c1-22-16-24(12-15-34(22)51)37-29-13-14-30-36(40(55)50(39(30)54)28-18-26(42(44,45)46)17-27(19-28)43(47,48)49)32(29)20-33-38(53)31(23-8-4-2-5-9-23)21-35(52)41(33,37)25-10-6-3-7-11-25/h2-13,15-19,21,30,32-33,36-37,51H,14,20H2,1H3/t30-,32+,33-,36-,37-,41-/m0/s1
SMILES: CCNC(=O)OC[C@H](C(C)(C)C)NC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C3(C)C
InChI: InChI=1S/C34H56N6O7/c1-7-36-32(46)47-18-23(33(2,3)4)38-31(45)39-25(20-14-9-8-10-15-20)30(44)40-17-21-24(34(21,5)6)26(40)29(43)37-22(27(41)28(35)42)16-19-12-11-13-19/h19-26H,7-18H2,1-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21-,22?,23+,24-,25-,26-/m0/s1
SMILES: CCC1=NN=C(S1)NC(=O)N[C@@H]2CCCC[C@@H]2CN3CC(C3)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H30ClN5OS/c1-2-20-26-27-22(30-20)25-21(29)24-19-6-4-3-5-17(19)14-28-12-16(13-28)11-15-7-9-18(23)10-8-15/h7-10,16-17,19H,2-6,11-14H2,1H3,(H2,24,25,27,29)/t17-,19-/m1/s1
SMILES: CC1(C=CC2=C3C(=CC(=C2O1)[18F])C(=O)[C@@H]4[C@H](O3)COC5=CC(=C(C=C45)OC)OC)C
InChI: InChI=1S/C23H21FO6/c1-23(2)6-5-11-21-13(7-14(24)22(11)30-23)20(25)19-12-8-16(26-3)17(27-4)9-15(12)28-10-18(19)29-21/h5-9,18-19H,10H2,1-4H3/t18-,19+/m1/s1/i24-1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CC5=CC=C(C=C5)F)C(=O)CCC6CCCC6)OCC=C
InChI: InChI=1S/C46H62FN3O8/c1-4-26-56-46-41(50(30-32-16-19-34(47)20-17-32)42(53)23-18-31-12-6-7-13-31)29-39(49-55-3)37-27-33(14-8-10-24-51)36(15-9-11-25-52)43(44(37)46)38-28-35(21-22-40(38)58-46)57-45(54)48-5-2/h4,16-17,19-22,27-28,31,33,36,41,43-44,51-52H,1,5-15,18,23-26,29-30H2,2-3H3,(H,48,54)/t33-,36+,41-,43+,44+,46+/m0/s1
SMILES: CC1=NN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](S2)CO)OC(=O)C
InChI: InChI=1S/C11H15N3O4S2/c1-5-10(19)12-11(17)14(13-5)9-3-7(18-6(2)16)8(4-15)20-9/h7-9,15H,3-4H2,1-2H3,(H,12,17,19)/t7-,8+,9+/m0/s1
SMILES: COCC1=C(SC2=CC=CC(=C21)F)C(=O)OCC(=O)N3CCC[C@H]4[C@H]3CCCC4
InChI: InChI=1S/C22H26FNO4S/c1-27-12-15-20-16(23)8-4-10-18(20)29-21(15)22(26)28-13-19(25)24-11-5-7-14-6-2-3-9-17(14)24/h4,8,10,14,17H,2-3,5-7,9,11-13H2,1H3/t14-,17+/m0/s1
SMILES: C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
InChI: InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O
InChI: InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1
SMILES: CC1([C@H]([C@H](C2=C(O1)C=CC(=C2O)/C=C/C(=O)N3CCCCC3)N4CCOCC4)O)C
InChI: InChI=1S/C23H32N2O5/c1-23(2)22(28)20(25-12-14-29-15-13-25)19-17(30-23)8-6-16(21(19)27)7-9-18(26)24-10-4-3-5-11-24/h6-9,20,22,27-28H,3-5,10-15H2,1-2H3/b9-7+/t20-,22-/m0/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@@H](C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O
InChI: InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27+/m0/s1
SMILES: C1[C@@H](N(C(=O)C1CC2=CC=NC=C2)CC(CC(CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC=CC=C6
InChI: InChI=1S/C38H41N3O4/c42-33(25-41-32(21-27-11-5-2-6-12-27)22-31(38(41)45)20-28-15-17-39-18-16-28)23-30(19-26-9-3-1-4-10-26)37(44)40-36-34-14-8-7-13-29(34)24-35(36)43/h1-18,30-33,35-36,42-43H,19-25H2,(H,40,44)/t30?,31?,32-,33?,35+,36-/m0/s1
SMILES: C[C@H](C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C19H27N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-8-7-16(22(24)25)11-18(17)26-2/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3,(H,20,23)/t13-,14+,15-/m1/s1
SMILES: C1CC(=O)O[C@@H]1C(=O)N[C@H]2[C@H](SC3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)N)C4=CC=CC=C4
InChI: InChI=1S/C22H20ClN3O5S/c23-13-6-7-14-16(10-13)32-20(12-4-2-1-3-5-12)19(22(30)26(14)11-17(24)27)25-21(29)15-8-9-18(28)31-15/h1-7,10,15,19-20H,8-9,11H2,(H2,24,27)(H,25,29)/t15-,19-,20+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC=CCC(N2C1=O)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H37NO4Si/c1-14(26-27(8,9)21(5,6)7)17-15-12-10-11-13-16(22(15)18(17)23)19(24)25-20(2,3)4/h10-11,14-17H,12-13H2,1-9H3/t14-,15-,16?,17-/m1/s1
SMILES: C1C=C(C[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)S(=O)(=O)N=C(N)N)Cl
InChI: InChI=1S/C15H15ClN4O4S/c16-8-1-6-11-12(7-8)14(22)20(13(11)21)9-2-4-10(5-3-9)25(23,24)19-15(17)18/h1-5,11-12H,6-7H2,(H4,17,18,19)/t11-,12+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CN2C(=O)CC3=CC=CC=C3C2=O
InChI: InChI=1S/C21H26N2O5/c1-13-6-5-9-17(14(13)2)22-18(24)12-28-20(26)11-23-19(25)10-15-7-3-4-8-16(15)21(23)27/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3,(H,22,24)/t13-,14-,17+/m1/s1
SMILES: COC(=O)[C@]12CCC(=O)CCCC(C/C=C/C=C\[C@@H]1CCC2=O)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C23H30O8/c1-29-19(26)22(20(27)30-2)13-6-4-5-8-16-10-11-18(25)23(16,21(28)31-3)15-12-17(24)9-7-14-22/h4-6,8,16H,7,9-15H2,1-3H3/b6-4+,8-5-/t16-,23-/m1/s1
SMILES: C1CCN(CC1)C(=O)C[NH+]2CC[C@]3(CCCC[C@@H]3[C@@H]2C4=CC5=C(C=C4)OCO5)O
InChI: InChI=1S/C23H32N2O4/c26-21(24-11-4-1-5-12-24)15-25-13-10-23(27)9-3-2-6-18(23)22(25)17-7-8-19-20(14-17)29-16-28-19/h7-8,14,18,22,27H,1-6,9-13,15-16H2/p+1/t18-,22+,23+/m1/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)C)C5=CC=CC(=C5O)CC=C)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O
InChI: InChI=1S/C34H31NO8/c1-4-6-17-7-5-8-22(29(17)38)28-19-11-12-21-27(23(19)15-24-26(37)13-16(2)30(39)34(24,28)3)32(41)35(31(21)40)18-9-10-20(33(42)43)25(36)14-18/h4-5,7-11,13-14,21,23-24,27-28,36,38H,1,6,12,15H2,2-3H3,(H,42,43)/t21-,23+,24-,27-,28+,34+/m0/s1
SMILES: C=CC(=O)OC1=CC=CC(=C1)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C18H15NO4/c1-2-14(20)23-13-5-3-4-12(9-13)19-17(21)15-10-6-7-11(8-10)16(15)18(19)22/h2-7,9-11,15-16H,1,8H2/t10-,11+,15-,16+
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC[C@@H](C[NH+]2CC[NH+](CC2)C)O)C(C)C
InChI: InChI=1S/C18H36N2O2/c1-14(2)17-6-5-15(3)11-18(17)22-13-16(21)12-20-9-7-19(4)8-10-20/h14-18,21H,5-13H2,1-4H3/p+2/t15-,16-,17-,18-/m1/s1
SMILES: CCOC(=O)C1=C2C=C(C[C@@H]3N2C(=C(S[C@H]3C(=O)OC)SC)C1=O)C
InChI: InChI=1S/C17H19NO5S2/c1-5-23-15(20)11-9-6-8(2)7-10-14(16(21)22-3)25-17(24-4)12(13(11)19)18(9)10/h6,10,14H,5,7H2,1-4H3/t10-,14+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2C(=O)N[C@@H]3[C@H](O2)OC(O3)(C)C)C
InChI: InChI=1S/C12H19NO6/c1-11(2)15-5-6(17-11)7-8(14)13-9-10(16-7)19-12(3,4)18-9/h6-7,9-10H,5H2,1-4H3,(H,13,14)/t6-,7-,9+,10-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)NC(=O)C(C(=O)N)NC(=O)OC(C)(C)C)CI)C
InChI: InChI=1S/C16H26IN3O7/c1-15(2,3)27-14(23)19-8(11(18)21)12(22)20-13-10-9(7(6-17)24-13)25-16(4,5)26-10/h7-10,13H,6H2,1-5H3,(H2,18,21)(H,19,23)(H,20,22)/t7-,8?,9-,10-,13-/m1/s1
SMILES: C[C@]12CCC3(C([C@@H]1CC[C@@]4(C2=CCCC4=O)C)(C)C)OCCO3
InChI: InChI=1S/C20H30O3/c1-17(2)14-8-9-19(4)15(6-5-7-16(19)21)18(14,3)10-11-20(17)22-12-13-23-20/h6,14H,5,7-13H2,1-4H3/t14-,18-,19+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C21H31NO3/c23-19(12-25-20(24)8-18-7-13-1-2-17(18)6-13)22-21-9-14-3-15(10-21)5-16(4-14)11-21/h13-18H,1-12H2,(H,22,23)/t13-,14?,15?,16?,17+,18+,21?/m0/s1
SMILES: C1=CC=C(C=C1)CNC(C2=CC=CC=C2)[P@]3(=O)[C@H](N[C@H]([C@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C35H33N2O2P/c38-40(34(30-22-12-4-13-23-30)36-26-27-16-6-1-7-17-27)35(31-24-14-5-15-25-31)37-32(28-18-8-2-9-19-28)33(39-40)29-20-10-3-11-21-29/h1-25,32-37H,26H2/t32-,33+,34?,35-,40+/m0/s1