EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C=CC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C7=CC=CC=C7C=C6)O)Cl)CBr)Cl
InChI: InChI=1S/C33H25BrCl2N2O5/c1-2-17-7-10-19(11-8-17)38-28(40)22-14-13-21-24(25(22)29(38)41)15-32(35)30(42)37(16-34)31(43)33(32,36)26(21)23-12-9-18-5-3-4-6-20(18)27(23)39/h2-13,22,24-26,39H,1,14-16H2/t22-,24+,25-,26+,32+,33-/m0/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1OC(=O)/C=C/C4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/b20-19+/t30-,31?,32-,35-,36+,37-,38-,41+,42-/m0/s1
SMILES: C[C@]12CC[C@H]3C(=CC=C4[C@@]3(CC[C@@H](C4)O)C)[C@@H]1CC[C@@H]2C(=O)CO
InChI: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,14,16-18,22-23H,5-12H2,1-2H3/t14-,16-,17-,18+,20-,21-/m0/s1
SMILES: C[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=CC=C(C=C5)Cl
InChI: InChI=1S/C24H20ClNO/c1-14-21-17-6-2-4-8-19(17)23(20-9-5-3-7-18(20)21)22(14)24(27)26-16-12-10-15(25)11-13-16/h2-14,21-23H,1H3,(H,26,27)/t14-,21?,22-,23?/m0/s1
SMILES: CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)NC(=O)NC(=O)C4=CC=CC=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C33H50N4O10SSi2/c1-21-18-37(30(41)36(8)27(21)39)28-25(46-50(11,12)32(5,6)7)33(24(45-28)19-44-49(9,10)31(2,3)4)23(20-48(42,43)47-33)34-29(40)35-26(38)22-16-14-13-15-17-22/h13-18,20,24-25,28H,19H2,1-12H3,(H2,34,35,38,40)/t24-,25+,28-,33-/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H]3CCCC[C@]3(CC[NH+]2CC(=O)N)O
InChI: InChI=1S/C18H26N2O3/c1-23-15-8-3-2-6-13(15)17-14-7-4-5-9-18(14,22)10-11-20(17)12-16(19)21/h2-3,6,8,14,17,22H,4-5,7,9-12H2,1H3,(H2,19,21)/p+1/t14-,17+,18-/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1)[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1
SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@H]3[C@@H]4C=C(C=CN4[C@@H]([C@H]3C2=O)C(=O)C5=CC=C(C=C5)Cl)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H22ClN3O7/c1-42-24-12-11-21(35(40)41)16-22(24)34-30(38)25-23-15-19(28(36)17-5-3-2-4-6-17)13-14-33(23)27(26(25)31(34)39)29(37)18-7-9-20(32)10-8-18/h2-16,23,25-27H,1H3/t23-,25-,26-,27-/m0/s1
SMILES: C[C@H](CCOCC1=CC=CC=C1)[C@@H]2[C@H](CC[C@@]3([C@@H](O2)C[C@H]([C@](O3)(C)C=C)O)C)OCC4=CC=CC=C4
InChI: InChI=1S/C31H42O5/c1-5-30(3)27(32)20-28-31(4,36-30)18-16-26(34-22-25-14-10-7-11-15-25)29(35-28)23(2)17-19-33-21-24-12-8-6-9-13-24/h5-15,23,26-29,32H,1,16-22H2,2-4H3/t23-,26+,27-,28+,29-,30+,31-/m1/s1
SMILES: CCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)CC)[N+]6(CCCCC6)C)C
InChI: InChI=1S/C36H61N2O4/c1-6-32(39)41-31-22-25-14-15-26-27(36(25,4)24-29(31)37-18-10-8-11-19-37)16-17-35(3)28(26)23-30(34(35)42-33(40)7-2)38(5)20-12-9-13-21-38/h25-31,34H,6-24H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N(C[C@H]([C@@H]3N4CCOCC4)O)C(=O)C)C
InChI: InChI=1S/C18H24N4O3/c1-11-12(2)21-5-4-14-16(20-6-8-25-9-7-20)15(24)10-22(13(3)23)17(14)18(21)19-11/h4-5,15-16,24H,6-10H2,1-3H3/t15-,16-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C/C(=N/N)/C=C[C@]34C
InChI: InChI=1S/C19H24N2O/c1-18-9-7-13(21-20)11-12(18)3-4-14-15-5-6-17(22)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10,20H2,1-2H3/b21-13+/t14-,15-,16-,18-,19-/m0/s1
SMILES: CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C18H29NO9/c1-6-7-8-24-18-15(19-10(2)20)17(27-13(5)23)16(26-12(4)22)14(28-18)9-25-11(3)21/h14-18H,6-9H2,1-5H3,(H,19,20)/t14-,15-,16-,17-,18-/m1/s1
SMILES: C[C@@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=CC=C(C=C4)Cl)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C22H21ClN2O3/c1-12-11-17-19(21(26)18(12)22(27)28-2)20(13-7-9-14(23)10-8-13)25-16-6-4-3-5-15(16)24-17/h3-10,12,18,20,24-25H,11H2,1-2H3/t12-,18-,20+/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4(CCCCCC4)O)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC[C@@H](C1=CC=CC=C1)O
InChI: InChI=1S/C61H60N4O9/c1-40(42-20-8-4-9-21-42)63-59(71)64-48-31-30-41(32-35-60(72)33-18-2-3-19-34-60)38-47(48)61(58(64)70)51(56(68)62-39-49(67)43-22-10-5-11-23-43)53-57(69)74-54(45-26-14-7-15-27-45)52(44-24-12-6-13-25-44)65(53)55(61)46-28-16-17-29-50(46)73-37-36-66/h4-17,20-31,38,40,49,51-55,66-67,72H,2-3,18-19,33-34,36-37,39H2,1H3,(H,62,68)(H,63,71)/t40-,49+,51+,52+,53+,54-,55-,61+/m1/s1
SMILES: C[C@@H]1[C@H]([C@H](C(=O)O1)N(CC2=CC=C(C=C2)I)C(=O)NC3CCCCC3)[C@@H](CO)O
InChI: InChI=1S/C21H29IN2O5/c1-13-18(17(26)12-25)19(20(27)29-13)24(11-14-7-9-15(22)10-8-14)21(28)23-16-5-3-2-4-6-16/h7-10,13,16-19,25-26H,2-6,11-12H2,1H3,(H,23,28)/t13-,17-,18+,19-/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C(=C(C5=O)C)C)C)C(=O)N(C4=O)CCCCCC(=O)O
InChI: InChI=1S/C33H39NO7/c1-16-13-20(14-17(2)28(16)37)27-21-10-11-22-26(32(41)34(31(22)40)12-8-6-7-9-25(35)36)23(21)15-24-29(38)18(3)19(4)30(39)33(24,27)5/h10,13-14,22-24,26-27,37H,6-9,11-12,15H2,1-5H3,(H,35,36)/t22-,23+,24-,26-,27-,33+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C(C)(C)C)[C@]3([NH2+]1)C4=C(C(=CC=C4)Cl)NC3=O
InChI: InChI=1S/C18H20ClN3O3/c1-8-11-12(15(24)22(14(11)23)17(2,3)4)18(21-8)9-6-5-7-10(19)13(9)20-16(18)25/h5-8,11-12,21H,1-4H3,(H,20,25)/p+1/t8-,11-,12+,18-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=NC5=O)N)O
InChI: InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)15-4-10(12(38-15)6-35-40(30,31)32)39-41(33,34)36-5-11-9(28)3-14(37-11)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/t9-,10-,11+,12+,14+,15+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)C(=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)Cl)O)OC
InChI: InChI=1S/C37H28ClNO7/c1-18-14-28(40)26-17-25-23(30(32(26)33(18)41)21-15-27(38)35(43)29(16-21)46-2)12-13-24-31(25)37(45)39(36(24)44)22-10-8-20(9-11-22)34(42)19-6-4-3-5-7-19/h3-12,14-16,24-25,30-31,43H,13,17H2,1-2H3/t24-,25+,30-,31-/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=C4CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN(C)C[C@H](C6=CC(=CC=C6)O)O
InChI: InChI=1S/C42H39F5N2O6/c1-23-33(21-49(2)20-32(52)28-7-5-8-30(51)18-28)54-42(55-40(23)26-12-10-24(22-50)11-13-26)27-16-14-25(15-17-27)31-9-4-3-6-29(31)19-48-41(53)34-35(43)37(45)39(47)38(46)36(34)44/h3-18,23,32-33,40,42,50-52H,19-22H2,1-2H3,(H,48,53)/t23-,32-,33+,40+,42+/m1/s1
SMILES: C[C@H](CC[C@H](C(C)(C)O)OC1CCCCO1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
InChI: InChI=1S/C34H56O5/c1-22(10-15-30(32(3,4)36)39-31-9-7-8-20-37-31)27-13-14-28-26-12-11-24-21-25(38-23(2)35)16-18-33(24,5)29(26)17-19-34(27,28)6/h11,22,25-31,36H,7-10,12-21H2,1-6H3/t22-,25+,26+,27-,28+,29+,30-,31?,33+,34-/m1/s1
SMILES: C[C@]1([C@@H]2CC[C@@H](C2)C1(C)C)NC(=S)N/N=C\C=C\C3=CC=CC=C3
InChI: InChI=1S/C20H27N3S/c1-19(2)16-11-12-17(14-16)20(19,3)22-18(24)23-21-13-7-10-15-8-5-4-6-9-15/h4-10,13,16-17H,11-12,14H2,1-3H3,(H2,22,23,24)/b10-7+,21-13-/t16-,17+,20+/m0/s1
SMILES: CCSC1=NN=C(S1)NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O
InChI: InChI=1S/C13H17N3O3S2/c1-2-20-13-16-15-12(21-13)14-10(17)8-6-3-4-7(5-6)9(8)11(18)19/h6-9H,2-5H2,1H3,(H,18,19)(H,14,15,17)/t6-,7+,8-,9+/m1/s1
SMILES: CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C
InChI: InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27?,28-,29-,30+,31+,32-,33-,34+,35-,36-,38-,39+,40+,41+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](C[C@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3)[C@@H](CC(=O)C(C)(C)C)O
InChI: InChI=1S/C27H35NO6S/c1-6-34-26(31)25-21(23(29)17-24(30)27(3,4)5)16-22(19-10-8-7-9-11-19)28(25)35(32,33)20-14-12-18(2)13-15-20/h7-15,21-23,25,29H,6,16-17H2,1-5H3/t21-,22-,23+,25+/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C(=CC5=O)C)C(=O)N(C4=O)CC6=CC=CC=C6
InChI: InChI=1S/C32H29NO6/c1-3-39-25-11-7-10-20(30(25)36)26-19-12-13-21-27(22(19)15-23-24(34)14-17(2)29(35)28(23)26)32(38)33(31(21)37)16-18-8-5-4-6-9-18/h4-12,14,21-22,26-27,36H,3,13,15-16H2,1-2H3/t21-,22+,26+,27-/m0/s1
SMILES: COC(=O)COC1=CC=C(C=C1)[C@@H]2[C@H]3CC=C[C@@H]3C4=C(C=CC(=C4N2)Cl)C(=O)[O-]
InChI: InChI=1S/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)/p-1/t14-,15-,20+/m0/s1
SMILES: CC(=O)O[C@H]1C/C=C\[C@@H]2[C@](C[C@@H]3[C@@H](O2)C[C@@H]4[C@@H](O3)[C@H](C[C@H](O4)CCCO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)OCC7=CC=CC=C7)(O[C@@H]1CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C52H74O9Si2/c1-37(53)57-42-29-20-30-48-52(8,61-47(42)36-56-62(9,10)50(2,3)4)34-46-43(59-48)33-45-49(60-46)44(54-35-38-22-14-11-15-23-38)32-39(58-45)24-21-31-55-63(51(5,6)7,40-25-16-12-17-26-40)41-27-18-13-19-28-41/h11-20,22-23,25-28,30,39,42-49H,21,24,29,31-36H2,1-10H3/b30-20-/t39-,42+,43+,44+,45-,46-,47-,48-,49+,52+/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(C4CCCCC4)C(=O)CCC5CCCC5)C(=O)NCCO)C=O
InChI: InChI=1S/C31H42N2O7/c1-39-25-16-20(18-35)15-22-27-23(31(38)32-13-14-34)17-24(28(37)30(27)40-29(22)25)33(21-9-3-2-4-10-21)26(36)12-11-19-7-5-6-8-19/h15-19,21,24,27-28,30,34,37H,2-14H2,1H3,(H,32,38)/t24-,27+,28+,30+/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCN(C)CCCCCCCC(C(C(F)(F)F)(F)F)(F)F)F
InChI: InChI=1S/C34H49F8NO2/c1-31-21-27(35)30-25-13-12-24(44)20-23(25)19-22(29(30)26(31)14-15-28(31)45)11-7-6-10-18-43(2)17-9-5-3-4-8-16-32(36,37)33(38,39)34(40,41)42/h12-13,20,22,26-30,44-45H,3-11,14-19,21H2,1-2H3/t22-,26+,27+,28+,29+,30+,31+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2O)CC=C4C3[C@@H](C[C@@H](C4)O)C#CF
InChI: InChI=1S/C20H27FO2/c1-20-8-6-16-15(17(20)4-5-18(20)23)3-2-12-10-14(22)11-13(7-9-21)19(12)16/h2,13-19,22-23H,3-6,8,10-11H2,1H3/t13-,14-,15?,16?,17?,18+,19?,20+/m1/s1
SMILES: CC1=CC(=CC=C1)N2C(=O)[C@@H]3[C@H](CC[C@@H]([C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H25NO2/c1-18-9-8-14-21(17-18)28-26(29)24-22(19-10-4-2-5-11-19)15-16-23(25(24)27(28)30)20-12-6-3-7-13-20/h2-14,17,22-25H,15-16H2,1H3/t22-,23-,24-,25-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2C(=O)C3(CCCCC3)N(C2=O)C
InChI: InChI=1S/C18H29N3O3/c1-13-8-4-5-9-14(13)19-15(22)12-21-16(23)18(20(2)17(21)24)10-6-3-7-11-18/h13-14H,3-12H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
SMILES: C[C@H]1[C@H](OC2=CC=CC=C2O1)C(=O)NC3=C(C(=C(S3)C)C)C(=O)OC
InChI: InChI=1S/C18H19NO5S/c1-9-11(3)25-17(14(9)18(21)22-4)19-16(20)15-10(2)23-12-7-5-6-8-13(12)24-15/h5-8,10,15H,1-4H3,(H,19,20)/t10-,15-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@H]1CC[C@@H]2C(=O)OC)CCC4=CC(=O)CC[C@@]34C
InChI: InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17+,18-,20-,21-/m1/s1
SMILES: C1=CC=C2[C@@H]3[C@H]4[C@H]([C@@H](N3C=CC2=C1)C#N)C(=O)N(C4=O)C5=CC=CC6=CC=CC=C65
InChI: InChI=1S/C25H17N3O2/c26-14-20-21-22(23-18-10-4-2-7-16(18)12-13-27(20)23)25(30)28(24(21)29)19-11-5-8-15-6-1-3-9-17(15)19/h1-13,20-23H/t20-,21-,22+,23+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CN=CC=C5)CC6=CC=CC=C6)O)O
InChI: InChI=1S/C36H35N3O3/c40-34-32(21-26-10-3-1-4-11-26)38(24-28-17-18-30-15-7-8-16-31(30)20-28)36(42)39(25-29-14-9-19-37-23-29)33(35(34)41)22-27-12-5-2-6-13-27/h1-20,23,32-35,40-41H,21-22,24-25H2/t32-,33-,34+,35+/m1/s1
SMILES: CCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C)C.CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
InChI: InChI=1S/C24H34O3.C17H26N4O/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4;1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3;4-5,7-8H,3,6,9-14H2,1-2H3/t14-,17+,18+,19+,21-,22+,23+,24-;/m1./s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O)F
InChI: InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6-,8+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)/N=C\C4=CC=C(O4)C5=CC=C(C=C5)F
InChI: InChI=1S/C20H15FN2O3/c21-14-5-3-11(4-6-14)16-8-7-15(26-16)10-22-23-19(24)17-12-1-2-13(9-12)18(17)20(23)25/h1-8,10,12-13,17-18H,9H2/b22-10-/t12-,13+,17-,18+
SMILES: C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\[C@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2OCC6=CC7=CC=CC=C7C=C6
InChI: InChI=1S/C33H38O8/c34-18-30-23(35)8-5-10-24-25(39-30)13-14-26-28(38-24)17-29-32(41-26)33(31-27(40-29)9-3-4-15-36-31)37-19-20-11-12-21-6-1-2-7-22(21)16-20/h1-8,11-14,16,23-35H,9-10,15,17-19H2/b8-5-/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-/m1/s1
SMILES: C[C@@H]1CC(=CC[C@H]1[C@@H]2OC[C@@H](O2)C[N+]3(CCCCC3)C)CCC=C(C)C
InChI: InChI=1S/C23H40NO2/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3/q+1/t19-,21+,22-,23-/m1/s1
SMILES: CC1=C(C2=C(C=C1)[C@]3([C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=CC=C(C=C6)Br)C(=O)N2)C
InChI: InChI=1S/C24H22BrN3O3/c1-12-5-10-16-20(13(12)2)26-23(31)24(16)19-18(17-4-3-11-27(17)24)21(29)28(22(19)30)15-8-6-14(25)7-9-15/h5-10,17-19H,3-4,11H2,1-2H3,(H,26,31)/t17-,18+,19-,24-/m0/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)NC9=CC=CC=C9)O
InChI: InChI=1S/C46H38ClN3O7/c1-56-32-23-37(51)40(38(24-32)57-2)41-33-20-21-34-39(44(54)49(42(34)52)30-18-16-29(17-19-30)48-28-13-7-4-8-14-28)35(33)25-36-43(53)50(31-15-9-12-27(47)22-31)45(55)46(36,41)26-10-5-3-6-11-26/h3-20,22-24,34-36,39,41,48,51H,21,25H2,1-2H3/t34-,35+,36-,39-,41+,46+/m0/s1
SMILES: CC(CCC(=O)[O-])[C@H]1CCC2[C@@]1([C@H](CC3C2CCC4[C@@]3(CCC(C4)NC(=O)CCC(C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])C)O)C.[Na+].[Na+].[Na+].[Gd+3]
InChI: InChI=1S/C41H66N4O14.Gd.3Na/c1-24(4-11-34(48)49)28-7-8-29-27-6-5-25-18-26(12-13-40(25,2)30(27)19-32(46)41(28,29)3)42-33(47)10-9-31(39(58)59)45(16-14-43(20-35(50)51)21-36(52)53)17-15-44(22-37(54)55)23-38(56)57;;;;/h24-32,46H,4-23H2,1-3H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59);;;;/q;+3;3*+1/p-6/t24?,25?,26?,27?,28-,29?,30?,31?,32+,40+,41-;;;;/m1..../s1
SMILES: C[C@@H]1C2=C(CCN1CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)SC=C2
InChI: InChI=1S/C17H22N2O2S/c1-11-12-7-9-22-15(12)6-8-18(11)10-19-16(20)13-4-2-3-5-14(13)17(19)21/h7,9,11,13-14H,2-6,8,10H2,1H3/t11-,13-,14+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2CCO)C3=C4C=C(C=CC4=NC=C3)OC
InChI: InChI=1S/C26H40N2O3Si/c1-26(2,3)32(5,6)31-25(24-15-18-10-13-28(24)17-19(18)11-14-29)21-9-12-27-23-8-7-20(30-4)16-22(21)23/h7-9,12,16,18-19,24-25,29H,10-11,13-15,17H2,1-6H3/t18-,19-,24+,25-/m0/s1
SMILES: C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)/C=C/Br
InChI: InChI=1S/C13H15BrN4O4/c14-2-1-6-3-18(12-8(6)11(15)16-5-17-12)13-10(21)9(20)7(4-19)22-13/h1-3,5,7,9-10,13,19-21H,4H2,(H2,15,16,17)/b2-1+/t7-,9-,10-,13-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C(=O)OC)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C60H67NO13/c1-43(62)61-53-57(71-40-49-32-20-9-21-33-49)55(70-39-48-30-18-8-19-31-48)52(73-58(53)64-2)42-72-60(59(63)65-3)34-50(67-36-45-24-12-5-13-25-45)54(69-38-47-28-16-7-17-29-47)56(74-60)51(68-37-46-26-14-6-15-27-46)41-66-35-44-22-10-4-11-23-44/h4-33,50-58H,34-42H2,1-3H3,(H,61,62)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,60-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](N1CC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H18N2O4/c1-2-24-18(21)17-16(14-8-10-15(11-9-14)20(22)23)19(17)12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17+,19?/m0/s1
SMILES: C[C@H](CCC1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI: InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h19-20,23-25,31H,9-18H2,1-8H3/t19-,20-,23?,24+,25?,28-,29-,30+/m1/s1
SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27?,28?/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CC3CCOC3=O)C(=O)O)O
InChI: InChI=1S/C13H15NO6S/c1-5(15)8-10(16)14-9(12(17)18)7(21-11(8)14)4-6-2-3-20-13(6)19/h5-6,8,11,15H,2-4H2,1H3,(H,17,18)/t5-,6?,8+,11-/m1/s1
SMILES: COC1=CC=CC=C1CCN([C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO)C(=O)CC4CC5CCC4C5
InChI: InChI=1S/C35H43IN2O8/c1-44-29-6-4-3-5-23(29)9-11-38(32(41)19-25-14-21-7-8-24(25)13-21)28-17-26(35(43)37-10-12-39)18-30(33(28)42)46-34-27(36)15-22(20-40)16-31(34)45-2/h3-6,15-16,18,20-21,24-25,28,30,33,39,42H,7-14,17,19H2,1-2H3,(H,37,43)/t21?,24?,25?,28-,30+,33+/m1/s1
SMILES: C[C@@]1([C@H]([C@@H]([C@H](N1)C(=O)O)C2=CC=CC=C2)CO)C(=O)O
InChI: InChI=1S/C14H17NO5/c1-14(13(19)20)9(7-16)10(11(15-14)12(17)18)8-5-3-2-4-6-8/h2-6,9-11,15-16H,7H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11-,14+/m0/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@@H]2[C@H]([C@H]1COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC6=NC7=C(N=CN=C7N26)NCC(=O)OC8=CC=CC=C8C(C)(C)C
InChI: InChI=1S/C53H62N7O8P/c1-34(2)60(35(3)4)69(65-29-15-28-54)68-45-30-43-48(67-51-58-47-49(56-33-57-50(47)59(43)51)55-31-46(61)66-44-19-14-13-18-42(44)52(5,6)7)41(45)32-64-53(36-16-11-10-12-17-36,37-20-24-39(62-8)25-21-37)38-22-26-40(63-9)27-23-38/h10-14,16-27,33-35,41,43,45,48H,15,29-32H2,1-9H3,(H,55,56,57)/t41-,43+,45+,48-,69?/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C3=N[C@](C(=O)O[C@@H]23)(C)CC4=CC=CC=C4
InChI: InChI=1S/C20H25NO2/c1-18(2)14-10-11-19(18,3)16-15(14)21-20(4,17(22)23-16)12-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+,20-/m1/s1
SMILES: CC1=CC[C@H](O[C@@]12COC(=O)[C@@]2(C)CCC(=O)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C21H26O6/c1-15-9-10-18(25-13-16-7-5-4-6-8-16)27-21(15)14-26-19(23)20(21,2)12-11-17(22)24-3/h4-9,18H,10-14H2,1-3H3/t18-,20+,21-/m0/s1
SMILES: CC(=O)N(CCC1=CC=CC=C1)CC(=O)NCCO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1S/C20H30N2O20S4/c1-13(23)22(9-7-14-5-3-2-4-6-14)11-16(24)21-8-10-37-20-19(42-46(34,35)36)18(41-45(31,32)33)17(40-44(28,29)30)15(39-20)12-38-43(25,26)27/h2-6,15,17-20H,7-12H2,1H3,(H,21,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t15-,17-,18+,19+,20-/m1/s1
SMILES: CCCCCCCCCCCCC[C@@H]([C@H]1CN([C@H]([C@@H]1O)C)C(=O)OCC2=CC=CC=C2)O
InChI: InChI=1S/C27H45NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-25(29)24-20-28(22(2)26(24)30)27(31)32-21-23-17-14-13-15-18-23/h13-15,17-18,22,24-26,29-30H,3-12,16,19-21H2,1-2H3/t22-,24+,25-,26-/m0/s1
SMILES: COC(=O)[C@H]1[C@@H]2CN([C@H]([C@@H](O2)O1)CO)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI: InChI=1S/C23H23NO7/c1-28-21(26)20-19-10-24(18(11-25)22(30-19)31-20)23(27)29-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-20,22,25H,10-12H2,1H3/t18-,19-,20+,22-/m0/s1
SMILES: CC(=O)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C
InChI: InChI=1S/C20H26O3/c1-13(21)14-6-8-16-15(12-14)7-9-17-19(16,2)10-5-11-20(17,3)18(22)23-4/h6,8,12,17H,5,7,9-11H2,1-4H3/t17-,19-,20-/m1/s1
SMILES: C[C@H]1CCC[C@]2([C@]13[C@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4CNCCC5=CC=CC=C5)C
InChI: InChI=1S/C23H31NO3/c1-15-7-6-11-22(2)13-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24-12-10-16-8-4-3-5-9-16/h3-5,8-9,15,17-20,24H,6-7,10-14H2,1-2H3/t15-,17+,18+,19+,20+,22+,23+/m0/s1
SMILES: C[Si](C)(C)C#CC1=CN(C2=NC(=NC(=C12)N)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C16H23N5O4Si/c1-26(2,3)5-4-8-6-21(14-10(8)13(17)19-16(18)20-14)15-12(24)11(23)9(7-22)25-15/h6,9,11-12,15,22-24H,7H2,1-3H3,(H4,17,18,19,20)/t9-,11-,12-,15-/m1/s1
SMILES: CN1[C@@H]([C@H]2[C@@H](O1)C(=O)N(C2=O)C)C3=CC=C(C=C3)[C@@H]4[C@H]5[C@H](C(=O)N(C5=O)C)ON4C
InChI: InChI=1S/C20H22N4O6/c1-21-17(25)11-13(23(3)29-15(11)19(21)27)9-5-7-10(8-6-9)14-12-16(30-24(14)4)20(28)22(2)18(12)26/h5-8,11-16H,1-4H3/t11-,12-,13+,14+,15+,16+/m0/s1
SMILES: C[C@@]12CCC3[C@]4(C=C[C@H](C(C4CC(=O)OC3(C1=CC(=O)O[C@H]2C5=COC=C5)C)(C)C)O)C
InChI: InChI=1S/C26H32O6/c1-23(2)17-12-21(29)32-26(5)16(24(17,3)10-7-19(23)27)6-9-25(4)18(26)13-20(28)31-22(25)15-8-11-30-14-15/h7-8,10-11,13-14,16-17,19,22,27H,6,9,12H2,1-5H3/t16?,17?,19-,22+,24-,25-,26?/m1/s1
SMILES: C1[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]1P(C3=CC=CC=C3)C4=CC=CC=C4)N2P(C5=CC=CC=C5)C6=CC=CC=C6)O)O
InChI: InChI=1S/C30H29NO2P2/c32-29-26-21-27(34(22-13-5-1-6-14-22)23-15-7-2-8-16-23)28(30(29)33)31(26)35(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-30,32-33H,21H2/t26-,27+,28+,29-,30+/m0/s1
SMILES: C1[C@@H](O[C@H]2[C@@H]1C3=CC=CC=C3CC4=C2C=C(C=C4)F)CO
InChI: InChI=1S/C18H17FO2/c19-13-6-5-12-7-11-3-1-2-4-15(11)17-9-14(10-20)21-18(17)16(12)8-13/h1-6,8,14,17-18,20H,7,9-10H2/t14-,17+,18-/m1/s1
SMILES: CC1=CC=CC=C1C2=CN(C3=NC=NC(=C23)NC4=CC5=C(C=C4)OCCO5)[C@H]6[C@H]7[C@@H](CO6)OC(O7)(C)C
InChI: InChI=1S/C28H28N4O5/c1-16-6-4-5-7-18(16)19-13-32(27-24-22(14-35-27)36-28(2,3)37-24)26-23(19)25(29-15-30-26)31-17-8-9-20-21(12-17)34-11-10-33-20/h4-9,12-13,15,22,24,27H,10-11,14H2,1-3H3,(H,29,30,31)/t22-,24-,27-/m1/s1
SMILES: C1=CC=C(C=C1)C2=NN(C(=O)[C@@H]3[C@H]2C=CC=C3)CC4=CC=C(C=C4)F
InChI: InChI=1S/C21H17FN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13,18-19H,14H2/t18-,19+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCCC5=CC=CC=C5
InChI: InChI=1S/C31H39N3O3/c1-29(2)23-14-16-30(29,3)26(18-23)37-28(36)34-31(4,19-22-20-33-25-13-9-8-12-24(22)25)27(35)32-17-15-21-10-6-5-7-11-21/h5-13,20,23,26,33H,14-19H2,1-4H3,(H,32,35)(H,34,36)/t23-,26-,30+,31?/m1/s1
SMILES: C1=CC2=C(C=C1O)[C@@H]3[C@@H]([C@H](SC4=C3SC(=O)N4)C(=O)O)C(=O)O2
InChI: InChI=1S/C14H9NO6S2/c16-4-1-2-6-5(3-4)7-8(13(19)21-6)10(12(17)18)22-11-9(7)23-14(20)15-11/h1-3,7-8,10,16H,(H,15,20)(H,17,18)/t7-,8+,10+/m1/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)NCCN)N)O)O
InChI: InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1
SMILES: C1C[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)F)Cl)[C@]5([NH+]2C1)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)/p+1/t16-,17+,18+,22-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)NC(=S)N[C@@H]3[C@@H]([C@H]([C@@H]([C@@]3(CO)O)O)O)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H44N2O10S/c1-43-33-30(46-19-24-15-9-4-10-16-24)29(45-18-23-13-7-3-8-14-23)26(25(47-33)20-44-17-22-11-5-2-6-12-22)36-34(48)37-31-27(39)28(40)32(41)35(31,42)21-38/h2-16,25-33,38-42H,17-21H2,1H3,(H2,36,37,48)/t25-,26+,27-,28-,29+,30-,31-,32+,33+,35+/m1/s1
SMILES: CCOC1=CC=CC=C1NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C18H25N3O3/c1-2-24-16-10-6-5-9-14(16)20-17(22)11-15-18(23)21-13-8-4-3-7-12(13)19-15/h5-6,9-10,12-13,15,19H,2-4,7-8,11H2,1H3,(H,20,22)(H,21,23)/p+1/t12-,13+,15+/m0/s1
SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)CC(=O)N3CCC[C@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C23H35N3O/c1-18-7-5-11-21(19(18)2)25-15-13-24(14-16-25)17-23(27)26-12-6-9-20-8-3-4-10-22(20)26/h5,7,11,20,22H,3-4,6,8-10,12-17H2,1-2H3/t20-,22+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C22H33FN4O2/c1-16-4-3-5-20(17(16)2)25-22(29)15-27-12-10-26(11-13-27)14-21(28)24-19-8-6-18(23)7-9-19/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17-,20-/m1/s1
SMILES: CC(C)C#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChI: InChI=1S/C31H39NO2/c1-20(2)14-16-31(34)17-15-28-26-12-8-22-18-24(33)11-13-25(22)29(26)27(19-30(28,31)3)21-6-9-23(10-7-21)32(4)5/h6-7,9-10,18,20,26-28,34H,8,11-13,15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1