EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C=CCCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OCC8=CC=CC=C8F)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C54H61FN2O10/c1-3-5-28-61-53(60)57(33-38-21-23-48-49(29-38)64-36-63-48)50-32-46(56-66-34-37-15-7-6-8-16-37)43-30-39(17-11-13-25-58)42(19-12-14-26-59)51-44-31-41(62-35-40-18-9-10-20-45(40)55)22-24-47(44)67-54(50,52(43)51)65-27-4-2/h3-4,6-10,15-16,18,20-24,29-31,39,42,50-52,58-59H,1-2,5,11-14,17,19,25-28,32-36H2/t39-,42+,50-,51+,52+,54+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CN2C(=O)CCOC3=CC=CC=C32
InChI: InChI=1S/C20H26N2O5/c1-14-6-2-3-7-15(14)21-18(23)13-27-20(25)12-22-16-8-4-5-9-17(16)26-11-10-19(22)24/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,21,23)/t14-,15-/m0/s1
SMILES: CC(=O)O[C@]12CCCCC1=CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C20H26O4/c1-12(21)24-20-9-4-3-5-13(20)11-16(22)18-14-6-7-17(23)19(14,2)10-8-15(18)20/h11,14-15,18H,3-10H2,1-2H3/t14-,15-,18-,19-,20+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C17H19Cl2N3O3/c1-10-5-2-3-8-17(10)15(24)22(16(25)21-17)9-13(23)20-14-11(18)6-4-7-12(14)19/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,20,23)(H,21,25)/t10-,17+/m0/s1
SMILES: C1=CC=C(C=C1)COC(=O)N2[C@@H](C(=O)O[C@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4)CC[C@@H]([C@@H]5C(=O)O[C@H]([C@H](N5C(=O)OCC6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)O
InChI: InChI=1S/C51H46N2O9/c54-42(45-49(56)62-47(40-29-17-6-18-30-40)44(38-25-13-4-14-26-38)53(45)51(58)60-34-36-21-9-2-10-22-36)32-31-41-48(55)61-46(39-27-15-5-16-28-39)43(37-23-11-3-12-24-37)52(41)50(57)59-33-35-19-7-1-8-20-35/h1-30,41-47,54H,31-34H2/t41-,42+,43-,44-,45-,46+,47+/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)O)O
InChI: InChI=1S/C11H14O5/c12-8-6-15-11(10(14)9(8)13)16-7-4-2-1-3-5-7/h1-5,8-14H,6H2/t8-,9-,10+,11-/m0/s1
SMILES: COC(=O)N1C2=CC=CC=C2[C@@H]3CC(=O)CC[C@@]3(C1=O)SC4=CC=CC=C4
InChI: InChI=1S/C21H19NO4S/c1-26-20(25)22-18-10-6-5-9-16(18)17-13-14(23)11-12-21(17,19(22)24)27-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3/t17-,21+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@]([C@@H]1C/C=C\CCCC(=O)OC)(CO2)CC3=CC=CC=C3)O
InChI: InChI=1S/C29H42O4/c1-3-4-8-15-24(30)18-19-25-26(16-11-5-6-12-17-28(31)32-2)29(21-27(25)33-22-29)20-23-13-9-7-10-14-23/h5,7,9-11,13-14,18-19,24-27,30H,3-4,6,8,12,15-17,20-22H2,1-2H3/b11-5-,19-18+/t24-,25+,26+,27+,29+/m0/s1
SMILES: C1=CC=C(C(=C1)C(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C13H15NO8/c14-11(18)5-3-1-2-4-6(5)21-13-9(17)7(15)8(16)10(22-13)12(19)20/h1-4,7-10,13,15-17H,(H2,14,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
SMILES: CC/C=C/C1=C2[C@@H]3[C@@H](CC[C@@H]3N(C(=N2)N)C(=O)C)CC1C
InChI: InChI=1S/C17H25N3O/c1-4-5-6-13-10(2)9-12-7-8-14-15(12)16(13)19-17(18)20(14)11(3)21/h5-6,10,12,14-15H,4,7-9H2,1-3H3,(H2,18,19)/b6-5+/t10?,12-,14-,15+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]([C@@]1(C#N)NS(=O)(=O)C)COCC2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C18H22N2O8S/c1-12(21)26-16-17(27-13(2)22)28-15(18(16,11-19)20-29(3,23)24)10-25-9-14-7-5-4-6-8-14/h4-8,15-17,20H,9-10H2,1-3H3/t15-,16+,17+,18-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)NC45CC6CC(C4)CC(C6)C5)CN(C)CCC7=CC=CC=N7
InChI: InChI=1S/C39H50N4O4/c1-26-35(24-43(2)16-14-34-5-3-4-15-40-34)46-37(47-36(26)32-10-8-28(25-44)9-11-32)33-12-6-27(7-13-33)23-41-38(45)42-39-20-29-17-30(21-39)19-31(18-29)22-39/h3-13,15,26,29-31,35-37,44H,14,16-25H2,1-2H3,(H2,41,42,45)/t26-,29?,30?,31?,35+,36+,37+,39?/m0/s1
SMILES: COC1=CC=C(C=C1)NC(=O)CCN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2=O
InChI: InChI=1S/C19H22N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h4-7,11-12,16-17H,2-3,8-10H2,1H3,(H,20,22)/t11-,12+,16+,17-
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4=CC=C(C=C4)OC)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N
InChI: InChI=1S/C51H42N4O7/c1-31(34-12-6-3-7-13-34)53-50(60)54-41-29-22-33(19-18-32-20-27-39(61-2)28-21-32)30-40(41)51(49(54)59)42(47(52)57)44-48(58)62-45(36-16-10-5-11-17-36)43(35-14-8-4-9-15-35)55(44)46(51)37-23-25-38(56)26-24-37/h3-17,20-31,42-46,56H,1-2H3,(H2,52,57)(H,53,60)/t31-,42+,43+,44+,45-,46-,51+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H](C(=C)[C@@]1(C)CS(=O)(=O)C2=CC=CC=C2)C(=O)/C=C(\C)/CC/C=C(\C)/CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OCOCC[Si](C)(C)C
InChI: InChI=1S/C48H68O6SSi2/c1-37(22-21-23-38(2)34-54-57(47(5,6)7,42-26-17-13-18-27-42)43-28-19-14-20-29-43)32-44(49)46-40(4)48(8,35-55(50,51)41-24-15-12-16-25-41)39(3)33-45(46)53-36-52-30-31-56(9,10)11/h12-20,23-29,32,39,45-46H,4,21-22,30-31,33-36H2,1-3,5-11H3/b37-32+,38-23+/t39-,45+,46-,48+/m1/s1
SMILES: CC(=O)OCCCN(CCCCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)C(=O)[C@H]3[C@@H](OC4=C3C=C(C=C4)[C@H]([C@@H](C(=O)OC)O)NC(=O)OCC5=CC=CC=C5)C6=CC=C(C=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C59H66N2O11Si/c1-42(62)68-37-20-36-61(35-18-19-38-71-73(59(2,3)4,48-25-14-8-15-26-48)49-27-16-9-17-28-49)56(64)52-50-39-46(53(54(63)57(65)67-5)60-58(66)70-41-44-23-12-7-13-24-44)31-34-51(50)72-55(52)45-29-32-47(33-30-45)69-40-43-21-10-6-11-22-43/h6-17,21-34,39,52-55,63H,18-20,35-38,40-41H2,1-5H3,(H,60,66)/t52-,53-,54+,55+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NCC5=CC=CC=C5)CN6CCN(CC6)C7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C44H47N5O6/c1-31-41(29-47-21-23-48(24-22-47)39-17-19-40(20-18-39)49(52)53)54-43(55-42(31)35-15-13-33(30-50)14-16-35)38-12-6-11-37(26-38)36-10-5-9-34(25-36)28-46-44(51)45-27-32-7-3-2-4-8-32/h2-20,25-26,31,41-43,50H,21-24,27-30H2,1H3,(H2,45,46,51)/t31-,41+,42+,43+/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C5=C(N2)C=CC(=C5)[N+](=O)[O-]
InChI: InChI=1S/C22H24N2O3/c1-2-27-17-8-5-13(6-9-17)22-21-15-4-3-14(11-15)20(21)18-12-16(24(25)26)7-10-19(18)23-22/h5-10,12,14-15,20-23H,2-4,11H2,1H3/t14-,15+,20+,21-,22-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C(=CC=C6)OC)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C41H33ClFN3O7/c1-21(47)22-6-16-27(17-7-22)45-37(49)29-19-18-28-31(34(29)39(45)51)20-32-38(50)46(44-26-14-12-25(43)13-15-26)40(52)41(32,23-8-10-24(42)11-9-23)35(28)30-4-3-5-33(53-2)36(30)48/h3-18,29,31-32,34-35,44,48H,19-20H2,1-2H3/t29-,31+,32-,34-,35+,41+/m0/s1
SMILES: C1[C@@H]([C@H]1C2(C(=O)NC(=O)N2)CCC3=CC=CC=C3C(F)(F)F)C(=O)O
InChI: InChI=1S/C16H15F3N2O4/c17-16(18,19)10-4-2-1-3-8(10)5-6-15(11-7-9(11)12(22)23)13(24)20-14(25)21-15/h1-4,9,11H,5-7H2,(H,22,23)(H2,20,21,24,25)/t9-,11-,15?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI: InChI=1S/C15H19N3O2/c1-10-4-3-5-14(11(10)2)17-15-7-6-13(18(19)20)8-12(15)9-16/h6-8,10-11,14,17H,3-5H2,1-2H3/t10-,11-,14+/m1/s1
SMILES: CC(=O)OC[C@]12COC(=O)CC[C@@H]3C[C@H]([C@]3(O1)C)C(=O)O2
InChI: InChI=1S/C14H18O7/c1-8(15)18-6-14-7-19-11(16)4-3-9-5-10(12(17)20-14)13(9,2)21-14/h9-10H,3-7H2,1-2H3/t9-,10+,13+,14-/m1/s1
SMILES: COCC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)OC
InChI: InChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17,20H,3-4,6,11,26H2,1-2H3/t17-,20-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)CSC4=NC(=CC(=N4)C)C
InChI: InChI=1S/C25H32N6O2S2/c1-16-7-5-6-8-21(16)28-23(32)15-35-25-30-29-22(14-34-24-26-17(2)13-18(3)27-24)31(25)19-9-11-20(33-4)12-10-19/h9-13,16,21H,5-8,14-15H2,1-4H3,(H,28,32)/t16-,21-/m0/s1
SMILES: CCCO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OCC2=CC=CC=C2
InChI: InChI=1S/C20H28O7/c1-5-11-23-20-19(24-12-16-9-7-6-8-10-16)18(27-15(4)22)17(13(2)25-20)26-14(3)21/h6-10,13,17-20H,5,11-12H2,1-4H3/t13-,17+,18+,19-,20-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=CC=C1F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C36H48FIN2O7/c1-3-4-5-6-7-8-9-10-11-16-33(43)40(23-26-14-12-13-15-28(26)37)30-21-27(36(45)39-17-18-41)22-31(34(30)44)47-35-29(38)19-25(24-42)20-32(35)46-2/h12-15,19-20,22,24,30-31,34,41,44H,3-11,16-18,21,23H2,1-2H3,(H,39,45)/t30-,31+,34+/m1/s1
SMILES: C=C1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H36O5/c1-27-33(37-23-29-16-8-3-9-17-29)35(39-25-31-20-12-5-13-21-31)34(38-24-30-18-10-4-11-19-30)32(40-27)26-36-22-28-14-6-2-7-15-28/h2-21,32-35H,1,22-26H2/t32-,33+,34+,35-/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH2+][C@@H](C)CCC4=CC=CO4)C
InChI: InChI=1S/C23H33NO3/c1-15-6-4-10-23(3)13-21-18(12-20(15)23)19(22(25)27-21)14-24-16(2)8-9-17-7-5-11-26-17/h5,7,11-12,15-16,18-19,21,24H,4,6,8-10,13-14H2,1-3H3/p+1/t15-,16-,18+,19+,21+,23+/m0/s1
SMILES: CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)O[C@H](C)C(=O)N3CC[C@@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C24H31NO5/c1-14-11-19(21-15(2)16(3)23(27)30-20(21)12-14)29-17(4)22(26)25-10-9-24(28)8-6-5-7-18(24)13-25/h11-12,17-18,28H,5-10,13H2,1-4H3/t17-,18-,24-/m1/s1
SMILES: C[C@@]12CCC3C(C1=CC(=O)O[C@H]2C4=COC=C4)C[C@H]5[C@@H](C([C@@H]([C@@]3(C5=O)C)CC(=O)OC)(C)C)O
InChI: InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,11,13,15-17,19,22,24,30H,6,8,10,12H2,1-5H3/t15?,16-,17?,19-,22-,24-,26+,27+/m0/s1
SMILES: C1=CC=C(C=C1)[C@]23C4=CC=CC=C4C(=O)[C@]2(O3)C5=CC=CC=C5
InChI: InChI=1S/C21H14O2/c22-19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)21(19,23-20)16-11-5-2-6-12-16/h1-14H/t20-,21+/m0/s1
SMILES: C[C@]1\2CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/[C@@H]1CC/C2=C\C4=CC(=CC=C4)C(=O)OC
InChI: InChI=1S/C40H62O4Si2/c1-28-31(26-34(43-45(10,11)38(2,3)4)27-36(28)44-46(12,13)39(5,6)7)20-19-30-18-15-23-40(8)33(21-22-35(30)40)25-29-16-14-17-32(24-29)37(41)42-9/h14,16-17,19-20,24-25,34-36H,1,15,18,21-23,26-27H2,2-13H3/b30-19+,31-20-,33-25+/t34-,35+,36+,40-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C(=N2)Br)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9+/m1/s1
SMILES: C[C@@]12CC(=C)CC[C@H]1CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H34OSi/c1-14-11-12-15-9-8-10-16(18(15,5)13-14)19-20(6,7)17(2,3)4/h15-16H,1,8-13H2,2-7H3/t15-,16-,18-/m1/s1
SMILES: CC1=CC[C@@H]([C@@]2([C@@H]1C[C@@H](CC2)C(=C)C)CO)O
InChI: InChI=1S/C15H24O2/c1-10(2)12-6-7-15(9-16)13(8-12)11(3)4-5-14(15)17/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14+,15-/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OC)C)C7=CC(=NN7C)C8=C(C9=C(S8)C=CC(=C9)Cl)C)(O)O
InChI: InChI=1S/C41H36BClN4O8S/c1-19-26-16-22(43)9-13-32(26)56-36(19)29-18-33(45(3)44-29)47-38(50)28-17-27-24(35(41(28,2)40(47)52)20-8-12-30(48)31(14-20)55-4)10-11-25-34(27)39(51)46(37(25)49)23-7-5-6-21(15-23)42(53)54/h5-10,12-16,18,25,27-28,34-35,48,53-54H,11,17H2,1-4H3/t25-,27+,28-,34-,35-,41+/m0/s1
SMILES: C/C(=C\C(=O)OC)/[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2([C@@H](CC4[C@@]3(C=CC(=O)C4(C)C)C)OC(=O)C)C)C
InChI: InChI=1S/C29H40O5/c1-17(15-25(32)33-8)19-9-10-20-27(19,5)13-11-21-28(6)14-12-23(31)26(3,4)22(28)16-24(29(20,21)7)34-18(2)30/h10,12,14-15,19,21-22,24H,9,11,13,16H2,1-8H3/b17-15+/t19-,21+,22?,24+,27-,28+,29-/m0/s1
SMILES: CC1=CC(=NC(=N1)N2C=C(C(=N2)C)[C@@H]3[C@H]([C@](NC(=O)N3)(C(F)(F)F)O)C(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C22H21F3N6O3/c1-11-9-12(2)27-19(26-11)31-10-15(13(3)30-31)17-16(18(32)14-7-5-4-6-8-14)21(34,22(23,24)25)29-20(33)28-17/h4-10,16-17,34H,1-3H3,(H2,28,29,33)/t16-,17+,21+/m0/s1
SMILES: C1CCN(C1)C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-]
InChI: InChI=1S/C13H19NO3/c15-12(14-5-1-2-6-14)10-8-3-4-9(7-8)11(10)13(16)17/h8-11H,1-7H2,(H,16,17)/p-1/t8-,9+,10-,11+/m1/s1
SMILES: CCC(=O)C1=CC2=CC3=C(CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5O)C)C=C2O1
InChI: InChI=1S/C23H28O3/c1-3-19(24)21-12-14-10-17-13(11-20(14)26-21)4-5-16-15(17)8-9-23(2)18(16)6-7-22(23)25/h10-12,15-16,18,22,25H,3-9H2,1-2H3/t15-,16+,18-,22-,23-/m0/s1
SMILES: CN1C2=C(C=C(C=C2)[C@@H]3C4=CC(=C(C=C4[C@H]5CCCC[C@@H]5O3)OC)OC)C6=CC=CC=C61
InChI: InChI=1S/C28H29NO3/c1-29-23-10-6-4-8-18(23)21-14-17(12-13-24(21)29)28-22-16-27(31-3)26(30-2)15-20(22)19-9-5-7-11-25(19)32-28/h4,6,8,10,12-16,19,25,28H,5,7,9,11H2,1-3H3/t19-,25+,28-/m1/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@H](O1)C3=CC=CC=C3OC2(C)C)C#CC[NH+]4CCCCC4
InChI: InChI=1S/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/p+1/t19-,21+,23+/m1/s1
SMILES: C[C@@H]1CC(=C[C@H]([C@@H]1CN(CCC[NH+](C)C)C(=O)NC2=CC=CC=C2)C)C
InChI: InChI=1S/C22H35N3O/c1-17-14-18(2)21(19(3)15-17)16-25(13-9-12-24(4)5)22(26)23-20-10-7-6-8-11-20/h6-8,10-11,14,18-19,21H,9,12-13,15-16H2,1-5H3,(H,23,26)/p+1/t18-,19-,21+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C22H31N3O2S/c1-14-7-6-8-18(15(14)2)23-19(26)13-28-21-25-24-20(27-21)16-9-11-17(12-10-16)22(3,4)5/h9-12,14-15,18H,6-8,13H2,1-5H3,(H,23,26)/t14-,15+,18+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)[C@H]2C=CC[C@H]2O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H33NO3SSi/c1-8-16-22(26(23,24)18-14-12-17(2)13-15-18)19-10-9-11-20(19)25-27(6,7)21(3,4)5/h8-10,12-15,19-20H,1,11,16H2,2-7H3/t19-,20+/m0/s1
SMILES: CC(C)(C)OC(=O)N1CC[C@@]([C@H]1COC2CCCCO2)(CC=C)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H35NO6S/c1-5-14-24(32(27,28)19-11-7-6-8-12-19)15-16-25(22(26)31-23(2,3)4)20(24)18-30-21-13-9-10-17-29-21/h5-8,11-12,20-21H,1,9-10,13-18H2,2-4H3/t20-,21?,24-/m1/s1
SMILES: CC(=O)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2[C@H]4C[C@@H]([C@H](O4)O)O
InChI: InChI=1S/C18H19N5O5/c1-10(24)20-18-21-15-14(16(22-18)27-8-11-5-3-2-4-6-11)19-9-23(15)13-7-12(25)17(26)28-13/h2-6,9,12-13,17,25-26H,7-8H2,1H3,(H,20,21,22,24)/t12-,13+,17-/m0/s1
SMILES: CC(=O)[C@H]1CC(=O)C[C@@H]([C@H]1C(=O)OC(C)(C)C)C2=CC=CC=C2
InChI: InChI=1S/C19H24O4/c1-12(20)15-10-14(21)11-16(13-8-6-5-7-9-13)17(15)18(22)23-19(2,3)4/h5-9,15-17H,10-11H2,1-4H3/t15-,16-,17+/m1/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC6=CC=CC=C6C=C5)CCCCO)CCCCO)OCC=C)N(CC7=CC=CC8=CC=CC=C87)C(=O)OC9=CC=C(C=C9)[N+](=O)[O-]
InChI: InChI=1S/C56H57N3O10/c1-3-31-66-56-52(58(36-41-18-12-17-38-14-6-7-19-46(38)41)55(62)68-43-25-22-42(23-26-43)59(63)64)35-50(57-65-2)48-33-40(16-8-10-29-60)47(20-9-11-30-61)53(54(48)56)49-34-45(27-28-51(49)69-56)67-44-24-21-37-13-4-5-15-39(37)32-44/h3-7,12-15,17-19,21-28,32-34,40,47,52-54,60-61H,1,8-11,16,20,29-31,35-36H2,2H3/t40-,47+,52-,53+,54+,56+/m0/s1
SMILES: COC(=O)C1=C2[C@@H]3C=CC[C@H]3[C@@H](NC2=C(C=C1)Cl)C4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11-,12-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O
InChI: InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14-,15-,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2CC(=O)NCCN3C(=O)/C(=C/C4=CC=CC=C4F)/SC3=O
InChI: InChI=1S/C21H23FN2O3S/c22-17-4-2-1-3-15(17)11-18-20(26)24(21(27)28-18)8-7-23-19(25)12-16-10-13-5-6-14(16)9-13/h1-4,11,13-14,16H,5-10,12H2,(H,23,25)/b18-11-/t13-,14-,16-/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)C4=CC=CC(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CSC7=NN=C(S7)C
InChI: InChI=1S/C37H33N3O5S2/c1-22-32(21-46-37-39-38-23(2)47-37)44-36(45-33(22)26-15-13-24(20-41)14-16-26)29-10-6-9-28(18-29)27-8-5-7-25(17-27)19-40-34(42)30-11-3-4-12-31(30)35(40)43/h3-18,22,32-33,36,41H,19-21H2,1-2H3/t22-,32+,33+,36+/m0/s1
SMILES: CC(=O)OC[C@H]([C@H]([C@@H]([C@@H]([C@H]1[C@@H]([C@]2(N(C(=O)[C@@]1(S2)C3=CC=CC=C3)C4=CC=CC=C4)N(C)CC5=CC=CC=C5)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C40H43N3O13S/c1-24(44)52-23-32(53-25(2)45)34(54-26(3)46)36(56-28(5)48)35(55-27(4)47)33-37(43(50)51)40(41(6)22-29-16-10-7-11-17-29)42(31-20-14-9-15-21-31)38(49)39(33,57-40)30-18-12-8-13-19-30/h7-21,32-37H,22-23H2,1-6H3/t32-,33+,34-,35-,36+,37+,39-,40-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)NCCN)OC)O)NC(=O)[C@@H](CCO)O
InChI: InChI=1S/C19H37N3O8/c1-12-15(22-18(27)13(24)7-10-23)16(26)17(28-2)19(30-12)29-11-5-3-4-6-14(25)21-9-8-20/h12-13,15-17,19,23-24,26H,3-11,20H2,1-2H3,(H,21,25)(H,22,27)/t12-,13-,15-,16+,17+,19+/m1/s1
SMILES: CN(C)C1=NC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O
InChI: InChI=1S/C11H14N6O4/c1-15(2)8-5-9-16(14-13-5)3-4-6(18)7(19)10(21-4)17(9)11(20)12-8/h4,6-7,10,18-19H,3H2,1-2H3/t4-,6-,7-,10-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C=CC(=C8)Cl)O)C(=O)N(C7=O)C9=CC=C(C=C9)C(=O)C)C
InChI: InChI=1S/C42H34Cl2N4O6S/c1-19-27-15-23(44)8-14-33(27)55-37(19)31-18-34(46(4)45-31)48-39(52)30-17-28-25(36(42(30,3)41(48)54)29-16-22(43)7-13-32(29)50)11-12-26-35(28)40(53)47(38(26)51)24-9-5-21(6-10-24)20(2)49/h5-11,13-16,18,26,28,30,35-36,50H,12,17H2,1-4H3/t26-,28+,30-,35-,36+,42+/m0/s1
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@H]([C@H](CCO2)COS(=O)(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C23H24F6O5S/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)34-21-20(15-6-4-3-5-7-15)16(8-9-32-21)13-33-35(2,30)31/h3-7,10-12,14,16,20-21H,8-9,13H2,1-2H3/t14-,16-,20+,21-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2I)F)C)OC(=O)C)Br)O)O
InChI: InChI=1S/C14H21BrFIO7/c1-4-9(19)10(20)7(15)14(22-4)24-12-8(17)13(16)21-5(2)11(12)23-6(3)18/h4-5,7-14,19-20H,1-3H3/t4-,5-,7-,8-,9+,10-,11-,12-,13+,14+/m1/s1
SMILES: CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Cl)Cl)C
InChI: InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@H](C=C(N1O)C)C(=O)N([C@H]2CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C25H28N2O4/c1-3-31-25(29)23-22-20(14-17(2)27(23)30)24(28)26(16-19-12-8-5-9-13-19)21(22)15-18-10-6-4-7-11-18/h4-14,20-23,30H,3,15-16H2,1-2H3/t20-,21-,22+,23-/m0/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H15N3O4/c1-11-8-16(11)17-7-6-15(25-17)9-12(10-19)18(22)20-13-2-4-14(5-3-13)21(23)24/h2-7,9,11,16H,8H2,1H3,(H,20,22)/b12-9+/t11-,16-/m1/s1
SMILES: C/C=C/1\C[N@+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5OC)C=O)C
InChI: InChI=1S/C21H24N2O2/c1-4-13-11-23(2)9-8-21-16-6-5-7-17(25-3)19(16)22-20(21)15(12-24)14(13)10-18(21)23/h4-7,12,14,18H,8-11H2,1-3H3/p+1/b13-4+/t14-,18-,21+,23+/m0/s1
SMILES: C[C@@H]1CC(=O)C([C@H]1C(C)(C)C)[S@@](=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C17H24O2S/c1-11-6-8-13(9-7-11)20(19)16-14(18)10-12(2)15(16)17(3,4)5/h6-9,12,15-16H,10H2,1-5H3/t12-,15+,16?,20+/m1/s1
SMILES: C[C@@]12C=C[C@@H]([C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O)O3)CC6CC6)O
InChI: InChI=1S/C21H25NO3/c1-20-7-6-15(24)19-21(20)8-9-22(11-12-2-3-12)16(20)10-13-4-5-14(23)18(25-19)17(13)21/h4-7,12,15-16,19,23-24H,2-3,8-11H2,1H3/t15-,16+,19-,20-,21-/m0/s1
SMILES: CC1=C(S[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)C(=O)C
InChI: InChI=1S/C25H28O6S/c1-16(26)23-17(2)30-25-24(32-23)22(29-14-19-11-7-4-8-12-19)21(27)20(31-25)15-28-13-18-9-5-3-6-10-18/h3-12,20-22,24-25,27H,13-15H2,1-2H3/t20-,21-,22+,24+,25-/m1/s1
SMILES: CC(C)(C(=O)N)NCCCOC1=CC2=C(C=C1)C=C(S2)CNC3=NC4=CC=CC=C4N3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C28H35N5O6S/c1-28(2,26(29)37)31-10-5-11-38-17-9-8-16-12-18(40-22(16)13-17)14-30-27-32-19-6-3-4-7-20(19)33(27)25-24(36)23(35)21(15-34)39-25/h3-4,6-9,12-13,21,23-25,31,34-36H,5,10-11,14-15H2,1-2H3,(H2,29,37)(H,30,32)/t21-,23-,24-,25-/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]([C@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C14H21NO6/c1-14(2,3)21-13(19)15-7-5-6-8(15)10(12(18)20-4)9(7)11(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)/t7-,8+,9+,10-/m1/s1
SMILES: C1[C@@H]2CN([C@H]([C@@H]1Br)[C@@H]2Br)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C13H13Br2NO/c14-10-6-9-7-16(12(10)11(9)15)13(17)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11-,12-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)CN3C=CC=[N+]3C)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5.[I-]
InChI: InChI=1S/C30H32N4O5S.HI/c1-30(2,3)39-29(37)31-23-26(35)34-24(22(19-40-27(23)34)18-33-17-11-16-32(33)4)28(36)38-25(20-12-7-5-8-13-20)21-14-9-6-10-15-21;/h5-17,23,25,27H,18-19H2,1-4H3;1H/t23-,27-;/m1./s1
SMILES: CC(C)(C)OC(=O)N1[C@H]([C@H](OC1=O)C=C)CC2=CC=CC=C2
InChI: InChI=1S/C17H21NO4/c1-5-14-13(11-12-9-7-6-8-10-12)18(15(19)21-14)16(20)22-17(2,3)4/h5-10,13-14H,1,11H2,2-4H3/t13-,14+/m0/s1
SMILES: CCOC(CCCN[C@@H]1C[C@@H](O[C@H]([C@H]1O)C)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C46H57NO22/c1-8-62-29(68-45-43(66-22(5)51)41(65-21(4)50)40(64-20(3)49)42(69-45)44(58)61-7)13-10-14-47-25-15-30(63-19(2)35(25)53)67-27-17-46(59,28(52)18-48)16-24-32(27)39(57)34-33(37(24)55)36(54)23-11-9-12-26(60-6)31(23)38(34)56/h9,11-12,19,25,27,29-30,35,40-43,45,47-48,53,55,57,59H,8,10,13-18H2,1-7H3/t19-,25+,27?,29?,30-,35+,40-,41-,42-,43+,45+,46?/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC3=[N+](C=NN3C)C)C(=O)[O-])[C@@H](C)O
InChI: InChI=1S/C15H20N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-5-9-17(3)6-16-18(9)4/h6-8,10-11,20H,5H2,1-4H3/t7-,8-,10-,11-/m1/s1
SMILES: CC1=NC(=CC=C1)COC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OCCCl)OCC=C
InChI: InChI=1S/C51H58ClFN4O10/c1-3-26-65-51-47(56(50(60)63-27-23-52)31-35-13-17-38(53)18-14-35)30-45(55-66-32-36-15-19-40(20-16-36)57(61)62)43-28-37(10-4-6-24-58)42(12-5-7-25-59)48(49(43)51)44-29-41(21-22-46(44)67-51)64-33-39-11-8-9-34(2)54-39/h3,8-9,11,13-22,28-29,37,42,47-49,58-59H,1,4-7,10,12,23-27,30-33H2,2H3/t37-,42+,47-,48+,49+,51+/m0/s1
SMILES: C1CC1C2(O[C@H]3[C@H]4C[C@]5([C@@H]([C@H]3O2)ON([C@H]5C(=O)O4)CC6=CC(=CC=C6)C=COCCO)C(=O)NCCC(=O)NCCO)C7CC7
InChI: InChI=1S/C32H41N3O10/c36-12-11-33-24(38)8-10-34-30(40)31-17-23-25-26(44-32(43-25,21-4-5-21)22-6-7-22)28(31)45-35(27(31)29(39)42-23)18-20-3-1-2-19(16-20)9-14-41-15-13-37/h1-3,9,14,16,21-23,25-28,36-37H,4-8,10-13,15,17-18H2,(H,33,38)(H,34,40)/t23-,25+,26+,27+,28-,31+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)C#N)ON2C5=CC=CC=C5
InChI: InChI=1S/C25H19N3O4/c1-31-20-13-9-17(10-14-20)22-21-23(32-28(22)19-5-3-2-4-6-19)25(30)27(24(21)29)18-11-7-16(15-26)8-12-18/h2-14,21-23H,1H3/t21-,22-,23+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC=C)OCC=C)CCCCO)CCCCO)C(=O)C5=CC=C(C=C5)C#N
InChI: InChI=1S/C45H59N3O7/c1-7-22-48(43(51)32-18-16-31(30-46)17-19-32)40-29-38(47-55-44(4,5)6)36-27-33(14-10-12-23-49)35(15-11-13-24-50)41-37-28-34(52-25-8-2)20-21-39(37)54-45(40,42(36)41)53-26-9-3/h8-9,16-21,27-28,33,35,40-42,49-50H,2-3,7,10-15,22-26,29H2,1,4-6H3/t33-,35+,40-,41+,42+,45+/m0/s1
SMILES: CSCCOC(=O)[C@@H]1[C@H](NC(=O)NC1=C)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI: InChI=1S/C21H22N2O4S/c1-14-18(20(24)26-11-12-28-2)19(23-21(25)22-14)15-7-6-10-17(13-15)27-16-8-4-3-5-9-16/h3-10,13,18-19H,1,11-12H2,2H3,(H2,22,23,25)/t18-,19+/m0/s1
SMILES: CCCCC[C@H]1[C@@H]2[C@@H](C=C([C@@]([C@@H]2C)(CO1)CC)C)C
InChI: InChI=1S/C18H32O/c1-6-8-9-10-16-17-13(3)11-14(4)18(7-2,12-19-16)15(17)5/h11,13,15-17H,6-10,12H2,1-5H3/t13-,15-,16+,17-,18+/m1/s1
SMILES: CCN(CC)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI: InChI=1S/C50H62N5O9PSi/c1-10-54(11-2)65(61-34-18-32-51)63-44-42(35-60-50(37-21-16-13-17-22-37,38-23-27-40(58-6)28-24-38)39-25-29-41(59-7)30-26-39)62-47(45(44)64-66(8,9)49(3,4)5)55-33-31-43(53-48(55)57)52-46(56)36-19-14-12-15-20-36/h12-17,19-31,33,42,44-45,47H,10-11,18,34-35H2,1-9H3,(H,52,53,56,57)/t42-,44-,45-,47-,65?/m1/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=CC=CC=C5OCCO)C(=O)N(C4=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl)Cl
InChI: InChI=1S/C30H26Cl3F3N4O6/c1-38-26(44)28(32)13-17-14(22(29(28,33)27(38)45)15-5-3-4-6-19(15)46-12-11-41)7-8-16-21(17)25(43)40(24(16)42)39(2)23-18(31)9-10-20(37-23)30(34,35)36/h3-7,9-10,16-17,21-22,41H,8,11-13H2,1-2H3/t16-,17+,21-,22+,28+,29-/m0/s1
SMILES: C[C@@]1(CCC[C@@H]([C@H]1CCC2=CC=CC=C2)C3=CC=C(C=C3)OC)C=O
InChI: InChI=1S/C23H28O2/c1-23(17-24)16-6-9-21(19-11-13-20(25-2)14-12-19)22(23)15-10-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,21-22H,6,9-10,15-16H2,1-2H3/t21-,22-,23-/m1/s1