EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC2[C@H]3[C@@H](C1[C@H]4[C@@H]2C(=O)N(C4=O)CCC(=O)O)C(=O)N(C3=O)CCC(=O)O
InChI: InChI=1S/C18H18N2O8/c21-9(22)3-5-19-15(25)11-7-1-2-8(13(11)17(19)27)14-12(7)16(26)20(18(14)28)6-4-10(23)24/h1-2,7-8,11-14H,3-6H2,(H,21,22)(H,23,24)/t7?,8?,11-,12+,13+,14-
SMILES: CCOC(=O)/C=C/[C@]1([C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=CC(=O)NC2=O)CO[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C26H46N2O8Si2/c1-12-33-20(30)13-15-26(32)18(17-34-37(8,9)24(2,3)4)35-22(28-16-14-19(29)27-23(28)31)21(26)36-38(10,11)25(5,6)7/h13-16,18,21-22,32H,12,17H2,1-11H3,(H,27,29,31)/b15-13+/t18-,21+,22-,26-/m1/s1
SMILES: CN(C)[C@@]12C[C@@H]3CCC[C@@]3([C@@H]1C(=O)C(=C2C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C25H27NO2/c1-26(2)24-16-19-14-9-15-25(19,28)23(24)22(27)20(17-10-5-3-6-11-17)21(24)18-12-7-4-8-13-18/h3-8,10-13,19,23,28H,9,14-16H2,1-2H3/t19-,23+,24+,25+/m0/s1
SMILES: C1[C@H]2C[C@@H]([C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)16(10-6-1-2-7-11-19(23)24)20(14)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-/t14-,16-,17-,18-,20-/m0/s1
SMILES: COC1=CC(=CC(=C1O)[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=C(C=C8)N9CCOCC9)Br
InChI: InChI=1S/C45H39BrN2O7/c1-54-37-23-28(46)22-35(42(37)51)40-31-16-17-32-39(44(53)48(43(32)52)30-14-12-29(13-15-30)47-18-20-55-21-19-47)34(31)24-36-41(50)33(26-8-4-2-5-9-26)25-38(49)45(36,40)27-10-6-3-7-11-27/h2-16,22-23,25,32,34,36,39-40,51H,17-21,24H2,1H3/t32-,34+,36-,39-,40+,45-/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NCC(F)(F)F)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C15H17F3N2O5/c1-8(14(24)25-6-11(21)19-7-15(16,17)18)20-12(22)9-4-2-3-5-10(9)13(20)23/h2-3,8-10H,4-7H2,1H3,(H,19,21)/t8-,9-,10-/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)C4=CC=CC(=C4)CNC(=O)C5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C44H47N3O4/c1-32-41(30-47-25-23-46(24-26-47)29-33-9-4-2-5-10-33)50-44(51-42(32)37-17-15-34(31-48)16-18-37)39-21-19-36(20-22-39)40-14-8-11-35(27-40)28-45-43(49)38-12-6-3-7-13-38/h2-22,27,32,41-42,44,48H,23-26,28-31H2,1H3,(H,45,49)/t32-,41+,42+,44+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]([C@H]1[C@@H]([C@H](C(O1)(C(F)P(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C45H82FO9PSi4/c1-41(2,3)57(13,14)51-33-36(53-58(15,16)42(4,5)6)37-38(54-59(17,18)43(7,8)9)39(55-60(19,20)44(10,11)12)45(47,52-37)40(46)56(48,49-31-34-27-23-21-24-28-34)50-32-35-29-25-22-26-30-35/h21-30,36-40,47H,31-33H2,1-20H3/t36-,37+,38+,39-,40?,45?/m1/s1
SMILES: CC1=C[C@H]2[C@@H](CC3=C(NC4=CC(=CC2=C34)Br)SC)N(C1)C
InChI: InChI=1S/C17H19BrN2S/c1-9-4-11-12-5-10(18)6-14-16(12)13(17(19-14)21-3)7-15(11)20(2)8-9/h4-6,11,15,19H,7-8H2,1-3H3/t11-,15-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O
InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11+,12+,13-,14+/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@@H]([C@H](OC2=O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)ON1CC5=CC=CC=C5
InChI: InChI=1S/C32H37NO6Si/c1-5-36-31(35)28-27-29(39-33(28)21-23-15-9-6-10-16-23)26(38-30(27)34)22-37-40(32(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-29H,5,21-22H2,1-4H3/t26-,27-,28+,29-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C\C1C[C@]2([C@@H](CC[C@@H]2O)[C@H]3[C@H]1C4=C(CC3)C=C(C=C4)O)C
InChI: InChI=1S/C20H25O2.3C4H9.Sn/c1-3-12-11-20(2)17(8-9-18(20)22)16-6-4-13-10-14(21)5-7-15(13)19(12)16;3*1-3-4-2;/h1,3,5,7,10,12,16-19,21-22H,4,6,8-9,11H2,2H3;3*1,3-4H2,2H3;/t12?,16-,17-,18-,19+,20-;;;;/m0..../s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]3[C@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29+,30-/m1/s1
SMILES: CC(=O)OC(C)(C)CC(=O)O[C@H]1[C@@H]2C[C@@]34[C@H]5C[C@H]([C@H]3[C@@]2(C(=O)O[C@@H]1C4=CO[C@H]5OC(=O)CC(C)(C)O)C)O
InChI: InChI=1S/C27H36O11/c1-12(28)38-25(4,5)10-18(31)35-19-14-8-27-13-7-16(29)21(27)26(14,6)23(32)37-20(19)15(27)11-34-22(13)36-17(30)9-24(2,3)33/h11,13-14,16,19-22,29,33H,7-10H2,1-6H3/t13-,14-,16+,19-,20+,21-,22-,26+,27-/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H](N(C1=O)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H37NO4Si2/c1-12(23-25(10,11)18(5,6)7)13-14(16(21)22)19(15(13)20)24(8,9)17(2,3)4/h12-14H,1-11H3,(H,21,22)/t12-,13-,14-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H21NO2/c1-26-20-14-12-19(13-15-20)24-22(25)16-21(17-8-4-2-5-9-17)23(24)18-10-6-3-7-11-18/h2-15,21,23H,16H2,1H3/t21-,23+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC#C)N=C(S3)NC(=O)C4=CC(=CC=C4)F)(C)CO)O
InChI: InChI=1S/C26H30FN3O4S/c1-4-10-28-21(33)12-17-22-18(13-19-25(17,2)9-8-20(32)26(19,3)14-31)35-24(29-22)30-23(34)15-6-5-7-16(27)11-15/h1,5-7,11,17,19-20,31-32H,8-10,12-14H2,2-3H3,(H,28,33)(H,29,30,34)/t17-,19+,20-,25+,26+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](C[C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)C6=COC(=O)C=C6)C)C
InChI: InChI=1S/C26H34O6/c1-15(27)31-17-6-9-23(2)18-7-10-24(3)20(16-4-5-22(28)30-14-16)12-21-26(24,32-21)19(18)8-11-25(23,29)13-17/h4-5,14,17-21,29H,6-13H2,1-3H3/t17-,18?,19?,20+,21+,23+,24+,25-,26+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2C(=O)CCl)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C
InChI: InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17-,18-,19-,20?,21-,22-,24-,25-/m0/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)O)O)CCCCO)CCCCO)C(=O)NCC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C37H49N3O9/c1-3-14-40(36(44)38-21-23-10-12-31-32(17-23)48-22-47-31)33-20-29(39-46-2)27-18-24(8-4-6-15-41)26(9-5-7-16-42)34-28-19-25(43)11-13-30(28)49-37(33,45)35(27)34/h10-13,17-19,24,26,33-35,41-43,45H,3-9,14-16,20-22H2,1-2H3,(H,38,44)/t24-,26+,33-,34+,35+,37+/m0/s1
SMILES: CCCCCC(=O)[C@H]1C[C@H]1C([Si](C)(C)C)[Se]C2=CC=CC=C2
InChI: InChI=1S/C19H30OSeSi/c1-5-6-8-13-18(20)16-14-17(16)19(22(2,3)4)21-15-11-9-7-10-12-15/h7,9-12,16-17,19H,5-6,8,13-14H2,1-4H3/t16-,17+,19?/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)NNC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C17H18N2O5/c1-24-12-6-4-9(5-7-12)15(20)18-19-16(21)13-10-2-3-11(8-10)14(13)17(22)23/h2-7,10-11,13-14H,8H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t10-,11+,13-,14+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)NC(=S)N2C(=O)NC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C18H19N3OS/c22-17(21-16-11-4-3-9-15(16)20-18(21)23)19-14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,15-16H,3-4,9,11H2,(H,19,22)(H,20,23)/t15-,16-/m0/s1
SMILES: CCCCC(=O)O[C@H]1CC2[C@](CC[C@@H]([C@@]2(C)COC(=O)C)OC(=O)C)(C3[C@@]1(OC4=C([C@@H]3OC(=O)CCCC)C(=O)OC(=C4)C5=CN=CC=C5)C)C
InChI: InChI=1S/C39H51NO11/c1-8-10-14-31(43)49-30-20-28-37(5,17-16-29(47-24(4)42)38(28,6)22-46-23(3)41)35-34(50-32(44)15-11-9-2)33-27(51-39(30,35)7)19-26(48-36(33)45)25-13-12-18-40-21-25/h12-13,18-19,21,28-30,34-35H,8-11,14-17,20,22H2,1-7H3/t28?,29-,30-,34-,35?,37-,38-,39+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)OC)O
InChI: InChI=1S/C21H34O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(9-6-7-10-21(23)24)26-20(18)14-19(17)25-2/h9,11-12,15,17-20,22H,3-8,10,13-14H2,1-2H3,(H,23,24)/b12-11+,16-9-/t15-,17+,18+,19+,20+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO
InChI: InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
SMILES: CC1([C@@H]2CC[C@]13C[S@](=O)N[C@]34[C@]2(C(C(=C4C(=O)C5=CC=CC=C5)C6=CC=CC=C6)(I)I)O)C
InChI: InChI=1S/C26H25I2NO3S/c1-22(2)18-13-14-23(22)15-33(32)29-24(23)20(21(30)17-11-7-4-8-12-17)19(16-9-5-3-6-10-16)26(27,28)25(18,24)31/h3-12,18,29,31H,13-15H2,1-2H3/t18-,23-,24-,25+,33-/m0/s1
SMILES: CC(C)([C@@H](CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O)OC2=CC=C(C=C2)Cl
InChI: InChI=1S/C24H37ClO6/c1-24(2,31-17-11-9-16(25)10-12-17)22(28)14-13-19-18(20(26)15-21(19)27)7-5-3-4-6-8-23(29)30/h9-12,18-22,26-28H,3-8,13-15H2,1-2H3,(H,29,30)/t18-,19-,20+,21-,22-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OCCC[C@H]1[C@@H](C(=O)C2=C(N1)C=CC(=C2)C(=O)OC)CCOS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C23H34F3NO7SSi/c1-22(2,3)36(5,6)34-12-7-8-18-16(11-13-33-35(30,31)23(24,25)26)20(28)17-14-15(21(29)32-4)9-10-19(17)27-18/h9-10,14,16,18,27H,7-8,11-13H2,1-6H3/t16-,18-/m0/s1
SMILES: C[C@@]1(C[C@@H]1[C@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C30H32N2O5/c1-30(28(34)31-25(27(33)36-2)18-21-12-6-3-7-13-21)19-24(30)26(23-16-10-5-11-17-23)32-29(35)37-20-22-14-8-4-9-15-22/h3-17,24-26H,18-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+,30+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=NC(=CC=C4)N5C(=O)[C@@H]6[C@@H]7C[C@H]([C@@H]6C5=O)C=C7
InChI: InChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2/t10-,11+,12-,13+,16+,17-,18+,19-
SMILES: C[C@H]1CCCC(=C)[C@@H]2C[C@H]([C@]3([C@@H]2C(=C(CC1)C[C@@H]3O)C)C)O
InChI: InChI=1S/C20H32O2/c1-12-6-5-7-13(2)16-11-18(22)20(4)17(21)10-15(9-8-12)14(3)19(16)20/h12,16-19,21-22H,2,5-11H2,1,3-4H3/t12-,16-,17-,18+,19+,20-/m0/s1
SMILES: CCCCCCCCCCCCN(C1=CC2=C(C=C1)OCCOCCOCCOCCO2)C(=O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC5=C(C=C4)[C@H]6CC[C@]7([C@H]([C@@H]6CC5)CCC7=O)C)O)O)O
InChI: InChI=1S/C50H73NO12/c1-3-4-5-6-7-8-9-10-11-12-23-51(35-14-19-41-42(33-35)61-31-29-59-27-25-57-24-26-58-28-30-60-41)48(56)47-45(54)44(53)46(55)49(63-47)62-36-15-17-37-34(32-36)13-16-39-38(37)21-22-50(2)40(39)18-20-43(50)52/h14-15,17,19,32-33,38-40,44-47,49,53-55H,3-13,16,18,20-31H2,1-2H3/t38-,39-,40+,44+,45+,46-,47+,49-,50+/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)C(=O)CSC3=NN=NN3C4=CC=CC=C4
InChI: InChI=1S/C18H23N5OS/c24-17(22-11-10-14-6-4-5-7-15(14)12-22)13-25-18-19-20-21-23(18)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2/t14-,15-/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC)OCC8=CC=C(C=C8)OC
InChI: InChI=1S/C57H80O8/c1-37(2)11-10-12-38(3)49-27-28-50-48-26-19-43-33-47(29-31-56(43,5)51(48)30-32-57(49,50)6)65-55-54(63-36-42-17-24-46(60-9)25-18-42)53(62-35-41-15-22-45(59-8)23-16-41)52(39(4)64-55)61-34-40-13-20-44(58-7)21-14-40/h13-25,37-39,47-55H,10-12,26-36H2,1-9H3/t38-,39+,47+,48+,49-,50+,51+,52-,53-,54+,55+,56+,57-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(CCC(=O)OCC[C@@H](C[C@@H](CC(=O)O)O)O)O)C)O
InChI: InChI=1S/C29H44O9/c1-27-9-5-18(30)13-17(27)3-4-21-22-6-10-29(37,28(22,2)16-23(33)26(21)27)11-7-25(36)38-12-8-19(31)14-20(32)15-24(34)35/h13,19-23,26,31-33,37H,3-12,14-16H2,1-2H3,(H,34,35)/t19-,20-,21?,22?,23-,26?,27-,28-,29-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)C)N=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19N3O9/c1-6(18)22-5-10-12(23-7(2)19)13(24-8(3)20)11(16-17-15)14(26-10)25-9(4)21/h10-14H,5H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)C#N
InChI: InChI=1S/C19H24N2O3/c1-12-5-4-6-17(13(12)2)21-18(22)14(3)24-19(23)16-9-7-15(11-20)8-10-16/h7-10,12-14,17H,4-6H2,1-3H3,(H,21,22)/t12-,13-,14-,17+/m1/s1
SMILES: C[C@H]1CCC[C@H]2C[C@H]2CC(OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C
InChI: InChI=1S/C27H41NO5S/c1-15-8-7-9-19-11-20(19)12-22(16(2)10-21-14-34-18(4)28-21)33-24(30)13-23(29)27(5,6)26(32)17(3)25(15)31/h10,14-15,17,19-20,22-23,25,29,31H,7-9,11-13H2,1-6H3/b16-10+/t15-,17+,19-,20-,22?,23-,25-/m0/s1
SMILES: C[C@H]1C[C@@]([C@H](CN1C)C)(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)C)C3=CC=CC=C3
InChI: InChI=1S/C27H38N2O3/c1-20-18-28(4)21(2)17-27(20,24-10-8-7-9-11-24)14-15-29(22(3)30)19-23-12-13-25(31-5)26(16-23)32-6/h7-13,16,20-21H,14-15,17-19H2,1-6H3/t20-,21-,27+/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)C4=CN=CC=C4)CSC5=CC=CC=C5
InChI: InChI=1S/C31H30N2O4S/c1-21-28(20-38-27-10-3-2-4-11-27)36-31(37-29(21)23-14-12-22(19-34)13-15-23)24-7-5-9-26(17-24)33-30(35)25-8-6-16-32-18-25/h2-18,21,28-29,31,34H,19-20H2,1H3,(H,33,35)/t21-,28+,29+,31+/m0/s1
SMILES: C[C@H]1CC[C@H]([C@]2([C@@H]1C(=O)CCC2=O)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H32O5Si/c1-12-8-11-15(24-25(6,7)18(2,3)4)19(17(22)23-5)14(21)10-9-13(20)16(12)19/h12,15-16H,8-11H2,1-7H3/t12-,15+,16-,19+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C(N=CN=C54)N)O
InChI: InChI=1S/C20H26N7O9P/c1-9-4-26(20(31)25-19(9)30)14-2-10(29)13(35-14)6-33-37(32)36-11-3-15(34-12(11)5-28)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28-29,32H,2-3,5-6H2,1H3,(H2,21,22,23)(H,25,30,31)/t10-,11-,12+,13+,14+,15+,37?/m0/s1
SMILES: CC[C@@H](C)N1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C22H31N3O2S/c1-5-15(3)25-21(27)17-10-6-7-11-19(17)24-22(25)28-13-20(26)23-18-12-8-9-14(2)16(18)4/h6-7,10-11,14-16,18H,5,8-9,12-13H2,1-4H3,(H,23,26)/t14-,15+,16-,18-/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23?,24-,27+,28-,29-,30+/m1/s1
SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O
InChI: InChI=1S/C19H20N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-3,6-11,15-16H,4-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/t15-,16-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](C=C[C@H](O1)CC=C)OC(=N)C(Cl)(Cl)Cl
InChI: InChI=1S/C17H28Cl3NO3Si/c1-7-8-12-9-10-13(24-15(21)17(18,19)20)14(23-12)11-22-25(5,6)16(2,3)4/h7,9-10,12-14,21H,1,8,11H2,2-6H3/t12-,13-,14-/m1/s1
SMILES: C1C[C@H]2C[C@H]3C[C@@H]1C[C@@]2(C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O
InChI: InChI=1S/C22H26N2O3/c25-20(26)19(9-15-12-23-18-4-2-1-3-17(15)18)24-21(27)22-10-13-5-6-16(22)8-14(7-13)11-22/h1-4,12-14,16,19,23H,5-11H2,(H,24,27)(H,25,26)/t13-,14-,16+,19+,22+/m1/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=C(C=C6)O)Cl)Cl)CBr)Cl
InChI: InChI=1S/C28H20BrCl4F3N4O5/c1-38(21-16(30)6-7-18(37-21)28(34,35)36)40-22(42)14-5-4-12-15(19(14)23(40)43)9-26(32)24(44)39(10-29)25(45)27(26,33)20(12)13-3-2-11(41)8-17(13)31/h2-4,6-8,14-15,19-20,41H,5,9-10H2,1H3/t14-,15+,19-,20+,26+,27-/m0/s1
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl
InChI: InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@]12[C@@H]3C[C@@H]4C1[C@H]([C@@H]([C@@H]2O)O)O[C@@H]4C3Br
InChI: InChI=1S/C17H29BrO4Si/c1-16(2,3)23(4,5)21-7-17-9-6-8-10(17)14(12(19)15(17)20)22-13(8)11(9)18/h8-15,19-20H,6-7H2,1-5H3/t8-,9-,10?,11?,12+,13+,14-,15+,17+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)C(F)(F)Br
InChI: InChI=1S/C22H23BrF2O5/c1-15(26)29-21-19(22(23,24)25)20(28-13-17-10-6-3-7-11-17)18(30-21)14-27-12-16-8-4-2-5-9-16/h2-11,18-21H,12-14H2,1H3/t18-,19+,20-,21+/m1/s1
SMILES: C[C@]12CCC(=O)N(C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C(=O)N(C)N)C)C
InChI: InChI=1S/C21H33N3O2/c1-20-11-9-15-13(14(20)6-7-16(20)19(26)24(4)22)5-8-17-21(15,2)12-10-18(25)23(17)3/h7,13-15,17H,5-6,8-12,22H2,1-4H3/t13-,14-,15-,17?,20-,21+/m0/s1
SMILES: CCC(C)C1C=C2CN(C[C@]34[C@]2([C@]([C@H]1O)([C@H](O3)C=C4)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C35H63NO6Si2/c1-16-24(2)26-19-25-20-36(29(38)42-30(3,4)5)21-33-18-17-27(41-33)34(28(26)37,22-39-43(12,13)31(6,7)8)35(25,33)23-40-44(14,15)32(9,10)11/h17-19,24,26-28,37H,16,20-23H2,1-15H3/t24?,26?,27-,28+,33-,34+,35+/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]([C@H]1C3=CC=CC=C23)OC(=S)SC
InChI: InChI=1S/C17H21NO3S2/c1-17(2,3)21-15(19)18-12-9-13(20-16(22)23-4)14(18)11-8-6-5-7-10(11)12/h5-8,12-14H,9H2,1-4H3/t12-,13+,14-/m1/s1
SMILES: CCOC(=O)C(C)C1=CC2=C(C=C1)C(=O)[C@@H]3CCCC[C@H]3CS2
InChI: InChI=1S/C19H24O3S/c1-3-22-19(21)12(2)13-8-9-16-17(10-13)23-11-14-6-4-5-7-15(14)18(16)20/h8-10,12,14-15H,3-7,11H2,1-2H3/t12?,14-,15+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C17H15NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h2-7,10-11,13-14H,8H2,1H3/t10-,11+,13-,14+
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CNC(=O)C2=CC(=CC=C2)OC
InChI: InChI=1S/C20H28N2O5/c1-13-6-4-9-17(14(13)2)22-18(23)12-27-19(24)11-21-20(25)15-7-5-8-16(10-15)26-3/h5,7-8,10,13-14,17H,4,6,9,11-12H2,1-3H3,(H,21,25)(H,22,23)/t13-,14+,17-/m0/s1
SMILES: C[C@@H]1CC[C@H](C[C@@H]1C)OC(=O)C2=C(NC(=O)N[C@@H]2C3=CC=C(C=C3)Cl)C
InChI: InChI=1S/C20H25ClN2O3/c1-11-4-9-16(10-12(11)2)26-19(24)17-13(3)22-20(25)23-18(17)14-5-7-15(21)8-6-14/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H2,22,23,25)/t11-,12+,16-,18-/m1/s1
SMILES: CC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H18N2O2/c1-12-5-10-18-17(11-12)15-3-2-4-16(15)19(20-18)13-6-8-14(9-7-13)21(22)23/h2-3,5-11,15-16,19-20H,4H2,1H3/t15-,16-,19-/m1/s1
SMILES: COCCCOC1=C(C=CC(=C1)C(=O)N(C[C@H]2CNC[C@@H]2CC3=CC=CC=C3)CC4CC4)OC
InChI: InChI=1S/C28H38N2O4/c1-32-13-6-14-34-27-16-23(11-12-26(27)33-2)28(31)30(19-22-9-10-22)20-25-18-29-17-24(25)15-21-7-4-3-5-8-21/h3-5,7-8,11-12,16,22,24-25,29H,6,9-10,13-15,17-20H2,1-2H3/t24-,25+/m0/s1
SMILES: C1CCC2(CC1)OC(=C(C(=O)O2)[C@@H]3[C@H](C=C(C3=O)Br)N4CCN(CC4)C5=CC=CC=C5)O
InChI: InChI=1S/C24H27BrN2O5/c25-17-15-18(27-13-11-26(12-14-27)16-7-3-1-4-8-16)19(21(17)28)20-22(29)31-24(32-23(20)30)9-5-2-6-10-24/h1,3-4,7-8,15,18-19,29H,2,5-6,9-14H2/t18-,19-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)N=[N+]=[N-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H35N3O16/c1-10(29)36-8-16-19(38-12(3)31)21(18(27-28-26)24(35-7)42-16)44-25-23(41-15(6)34)22(40-14(5)33)20(39-13(4)32)17(43-25)9-37-11(2)30/h16-25H,8-9H2,1-7H3/t16-,17-,18-,19+,20+,21-,22+,23-,24-,25+/m1/s1
SMILES: CCNCC(=O)N1[C@@H]([C@@H]2CCC/C(=C\C3=CC=CC=C3)/C2=N1)C4=CC=CC=C4
InChI: InChI=1S/C24H27N3O/c1-2-25-17-22(28)27-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)26-27)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24-25H,2,9,14-15,17H2,1H3/b20-16+/t21-,24-/m1/s1
SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16+,17+,18-,19+,20+,21+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CN(C5=C(C4=O)C=C(C=C5)F)CCO)C(=O)O)C
InChI: InChI=1S/C28H27FN4O7S/c1-28(2)22(27(39)40)33-25(38)20(26(33)41-28)31-24(37)19(14-6-4-3-5-7-14)30-23(36)17-13-32(10-11-34)18-9-8-15(29)12-16(18)21(17)35/h3-9,12-13,19-20,22,26,34H,10-11H2,1-2H3,(H,30,36)(H,31,37)(H,39,40)/t19-,20-,22+,26-/m1/s1
SMILES: CC1=CC2=C(O1)C(=O)[C@@H]([C@H]([C@@H]2C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OC)CCl
InChI: InChI=1S/C21H23ClO7/c1-10-6-12-16(11-7-14(25-2)20(27-4)15(8-11)26-3)17(21(24)28-5)13(9-22)18(23)19(12)29-10/h6-8,13,16-17H,9H2,1-5H3/t13-,16-,17-/m1/s1
SMILES: C[C@H]1[C@H](N([C@H]([C@H]1O)CC(C)C)C(=O)OC(C)(C)C)CS(=N[C@@H](CO)C(C)C)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C27H46N2O5S/c1-17(2)14-23-25(31)20(6)24(29(23)26(32)34-27(7,8)9)16-35(33,28-22(15-30)18(3)4)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-25,30-31H,14-16H2,1-9H3/t20-,22-,23-,24+,25-,35?/m0/s1
SMILES: CC(=O)[C@@H]1[C@@H]([C@@]2([C@@H]3N1C4=C(C=C3)C=C(C=C4)OC)C5=CC=CC=C5NC2=O)C(=O)C6=CC=CS6
InChI: InChI=1S/C27H22N2O4S/c1-15(30)24-23(25(31)21-8-5-13-34-21)27(18-6-3-4-7-19(18)28-26(27)32)22-12-9-16-14-17(33-2)10-11-20(16)29(22)24/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23-,24-,27+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)OC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C23H24N6O6/c1-28(2)14-5-3-13(4-6-14)22(30)24-16-10-31-21-17(11-32-20(16)21)29-23(25-26-27-29)35-15-7-8-18-19(9-15)34-12-33-18/h3-9,16-17,20-21H,10-12H2,1-2H3,(H,24,30)/t16-,17-,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=C(C=C5)C[N+]6=CN(N=C6)C)O
InChI: InChI=1S/C26H22N4O5/c1-13(31)22-21-9-18(23(26(34)35)30(21)25(22)33)15-4-6-17-20(8-15)19-7-14(3-5-16(19)24(17)32)10-29-11-27-28(2)12-29/h3-8,11-13,21-22,31H,9-10H2,1-2H3/p+1/t13-,21-,22-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2OC4=CC=CC=C4)CC=C5[C@@]3(CC[C@@H](C5)OC(C)(C)C)C
InChI: InChI=1S/C29H42O2/c1-27(2,3)31-22-15-17-28(4)20(19-22)11-12-23-24-13-14-26(29(24,5)18-16-25(23)28)30-21-9-7-6-8-10-21/h6-11,22-26H,12-19H2,1-5H3/t22-,23+,24-,25-,26-,28-,29+/m0/s1
SMILES: C1CCC(CC1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)[N+](=O)[O-]
InChI: InChI=1S/C24H22N2O4/c27-22-20-19-15-10-4-6-12-17(15)24(26(29)30,18-13-7-5-11-16(18)19)21(20)23(28)25(22)14-8-2-1-3-9-14/h4-7,10-14,19-21H,1-3,8-9H2/t19?,20-,21-,24?/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)Br)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)N(C)C)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C42H36BrClFN5O6/c1-42-30(39(53)50(41(42)55)26-13-16-33(45)32(44)19-26)20-29-27(36(42)21-17-31(43)37(51)34(18-21)56-4)14-15-28-35(29)40(54)49(38(28)52)25-11-7-23(8-12-25)47-46-22-5-9-24(10-6-22)48(2)3/h5-14,16-19,28-30,35-36,51H,15,20H2,1-4H3/t28-,29+,30-,35-,36-,42+/m0/s1
SMILES: CC1=C(C(=NN1[C@@H]2CCS(=O)(=O)C2)C)C[NH+](C)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C20H28N4O4S/c1-13-18(14(2)24(21-13)15-8-9-29(27,28)11-15)10-22(3)12-23-19(25)16-6-4-5-7-17(16)20(23)26/h4-5,15-17H,6-12H2,1-3H3/p+1/t15-,16-,17+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC1=CC=C(C=C1)C(=O)N)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C20H21N3O6/c1-11(23-18(26)14-4-2-3-5-15(14)19(23)27)20(28)29-10-16(24)22-13-8-6-12(7-9-13)17(21)25/h2-3,6-9,11,14-15H,4-5,10H2,1H3,(H2,21,25)(H,22,24)/t11-,14+,15+/m0/s1
SMILES: C[C@@H]1CO[C@H]([C@]23[C@H]1CC(=O)C2=C4CC[C@H]5[C@]([C@@]4(CC3)C)(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)CO)C)O
InChI: InChI=1S/C38H58O12/c1-18-16-47-33(46)38-12-11-35(5)20(27(38)22(42)13-21(18)38)7-8-26-36(35,6)10-9-25-34(3,4)31(23(48-19(2)41)14-37(25,26)17-40)50-32-30(45)29(44)28(43)24(15-39)49-32/h18,21,23-26,28-33,39-40,43-46H,7-17H2,1-6H3/t18-,21+,23-,24-,25+,26+,28-,29+,30-,31+,32+,33-,35-,36-,37-,38-/m1/s1
SMILES: C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\C3=CC(=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])OC
InChI: InChI=1S/C24H27N3O5/c1-24-12-4-3-5-19(24)22(24)23(28)26-25-14-17-8-11-20(21(13-17)31-2)32-15-16-6-9-18(10-7-16)27(29)30/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3,(H,26,28)/b25-14-/t19-,22+,24-/m0/s1
SMILES: C[C@@H](CCC1OCCO1)[C@H]2CC(=O)C3=C[C@@H]4[C@@H](CC[C@@H]4OCOCCOC)[C@H](C[C@H]23)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H52O7Si/c1-20(8-11-29-34-14-15-35-29)22-17-26(31)24-16-25-21(9-10-27(25)36-19-33-13-12-32-5)28(18-23(22)24)37-38(6,7)30(2,3)4/h16,20-23,25,27-29H,8-15,17-19H2,1-7H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1
SMILES: CCOC1=C(C=C(C(=C1)[C@@H]2[C@H](C(=C)NC(=S)N2)C(=O)NCC3=CC=CC=C3)Br)OCC#C
InChI: InChI=1S/C24H24BrN3O3S/c1-4-11-31-20-13-18(25)17(12-19(20)30-5-2)22-21(15(3)27-24(32)28-22)23(29)26-14-16-9-7-6-8-10-16/h1,6-10,12-13,21-22H,3,5,11,14H2,2H3,(H,26,29)(H2,27,28,32)/t21-,22+/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC[C@@H](C9=CC=CC=C9)O
InChI: InChI=1S/C56H57N3O11/c1-67-33-34-69-54(65)58-44-26-21-37(27-30-55(66)28-13-2-3-14-29-55)35-43(44)56(53(58)64)46(51(62)57-36-45(61)38-15-7-4-8-16-38)48-52(63)70-49(40-19-11-6-12-20-40)47(39-17-9-5-10-18-39)59(48)50(56)41-22-24-42(25-23-41)68-32-31-60/h4-12,15-26,35,45-50,60-61,66H,2-3,13-14,28-29,31-34,36H2,1H3,(H,57,62)/t45-,46-,47-,48-,49+,50+,56-/m0/s1
SMILES: CN1C(=C(N=C1C(=O)N[C@@H]2CCCC[C@H]2O)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C23H22Cl3N3O2/c1-29-21(13-6-8-14(24)9-7-13)20(16-11-10-15(25)12-17(16)26)28-22(29)23(31)27-18-4-2-3-5-19(18)30/h6-12,18-19,30H,2-5H2,1H3,(H,27,31)/t18-,19-/m1/s1