EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)OC[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C)O
InChI: InChI=1S/C25H36O6/c1-14(26)30-13-21(29)20-8-7-19-18-6-5-16-11-17(28)9-10-24(16,3)23(18)22(31-15(2)27)12-25(19,20)4/h11,18-23,29H,5-10,12-13H2,1-4H3/t18-,19-,20+,21-,22-,23+,24-,25-/m0/s1
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]4[C@@H]5[C@@H]([C@H](OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C(=C7O)O)O)C8=C(C3=C(C(=C8O)O)O)C(=O)O4)C(=O)O5)O)O)O)CO)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI: InChI=1S/C42H32O23/c43-7-17-28(51)39-38-24(19-14(47)6-12(45)9-4-16(49)36(63-37(9)19)8-1-2-11(44)13(46)3-8)23-26(41(60)64-38)22(32(55)35(58)33(23)56)21-25(42(61)65-39)20(30(53)34(57)31(21)54)18-10(40(59)62-17)5-15(48)27(50)29(18)52/h1-3,5-6,16-17,24,28,36,38-39,43-58H,4,7H2/t16-,17+,24+,28+,36+,38-,39-/m0/s1
SMILES: C[C@]12CCCC[C@@H]1[C@H](C[C@H](C2)O[Si](C)(C)C)C#N
InChI: InChI=1S/C15H27NOSi/c1-15-8-6-5-7-14(15)12(11-16)9-13(10-15)17-18(2,3)4/h12-14H,5-10H2,1-4H3/t12-,13-,14-,15-/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@]4(C=C[C@]3(O4)C)C
InChI: InChI=1S/C18H19NO3/c1-11(12-7-5-4-6-8-12)19-15(20)13-14(16(19)21)18(3)10-9-17(13,2)22-18/h4-11,13-14H,1-3H3/t11-,13-,14+,17+,18+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C4CCCCCC4
InChI: InChI=1S/C36H56N2O7/c1-3-4-5-6-7-8-9-10-15-18-31(41)38(26-16-13-11-12-14-17-26)29-23-28(36(43)37-19-20-39)32-27-21-25(24-40)22-30(44-2)34(27)45-35(32)33(29)42/h21-23,26,29,32-33,35,39-40,42H,3-20,24H2,1-2H3,(H,37,43)/t29-,32+,33+,35+/m1/s1
SMILES: CO[C@@H]1C(=O)/C(=C\NC2=CC=CC=C2)/[C@H]3[C@H](O1)CO[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C21H21NO5/c1-24-21-18(23)16(12-22-15-10-6-3-7-11-15)19-17(26-21)13-25-20(27-19)14-8-4-2-5-9-14/h2-12,17,19-22H,13H2,1H3/b16-12+/t17-,19+,20-,21+/m1/s1
SMILES: CC(=O)C1(CC[C@]2([C@H](C1)CCC3C2CC[C@]4(C3CC[C@@H]4OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C25H38O5/c1-15(26)25(30-17(3)28)13-12-23(4)18(14-25)6-7-19-20-8-9-22(29-16(2)27)24(20,5)11-10-21(19)23/h18-22H,6-14H2,1-5H3/t18-,19?,20?,21?,22-,23-,24-,25?/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC=C5)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)C(=O)N(C2=O)C9=CC(=C(C=C9)F)Cl
InChI: InChI=1S/C40H28ClF2N3O6/c1-40-26(37(49)46(39(40)51)21-13-16-28(42)27(41)17-21)18-25-22(33(40)24-5-4-6-29(43)34(24)47)14-15-23-32(25)38(50)45(36(23)48)20-11-9-19(10-12-20)35-44-30-7-2-3-8-31(30)52-35/h2-14,16-17,23,25-26,32-33,47H,15,18H2,1H3/t23-,25+,26-,32-,33+,40+/m0/s1
SMILES: C1C[C@@H]([C@@H]([C@H]1NS(=O)(=O)C2=CC=C(C=C2)Cl)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C18H24ClNO5S/c19-13-7-9-14(10-8-13)26(24,25)20-16-11-12-17(21)15(16)5-3-1-2-4-6-18(22)23/h1,3,7-10,15-17,20-21H,2,4-6,11-12H2,(H,22,23)/b3-1-/t15-,16+,17+/m1/s1
SMILES: CC1=C(SC2=C1C(=O)NC(=N2)CC(=O)N/N=C\3/C[C@@H]4[C@H]3CC=C4)C
InChI: InChI=1S/C17H18N4O2S/c1-8-9(2)24-17-15(8)16(23)18-13(19-17)7-14(22)21-20-12-6-10-4-3-5-11(10)12/h3-4,10-11H,5-7H2,1-2H3,(H,21,22)(H,18,19,23)/b20-12-/t10-,11-/m1/s1
SMILES: CC(C1=CC=CC=C1)N2C([C@@]34C=C[C@@H](O3)[C@H]([C@H]4C2=O)C(=O)O)CC(=C)C
InChI: InChI=1S/C21H23NO4/c1-12(2)11-16-21-10-9-15(26-21)17(20(24)25)18(21)19(23)22(16)13(3)14-7-5-4-6-8-14/h4-10,13,15-18H,1,11H2,2-3H3,(H,24,25)/t13?,15-,16?,17-,18+,21-/m1/s1
SMILES: C[C@]12CCC(=O)N([C@@H]1CCC3=C4CC[C@@H]([C@]4(CC[C@H]23)C)C(=O)OCCO)C
InChI: InChI=1S/C22H33NO4/c1-21-10-8-16-14(15(21)5-6-17(21)20(26)27-13-12-24)4-7-18-22(16,2)11-9-19(25)23(18)3/h16-18,24H,4-13H2,1-3H3/t16-,17+,18+,21-,22+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@H](C=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C(=O)O)(C)C)O)C
InChI: InChI=1S/C32H50O5/c1-19(33)37-24-10-11-29(6)23(28(24,4)5)9-12-31(8)25(29)22(34)17-20-21-18-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h17,21-25,34H,9-16,18H2,1-8H3,(H,35,36)/t21-,22+,23?,24-,25+,29-,30+,31+,32-/m0/s1
SMILES: CCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-2-19(26)23-15-9-7-14(8-10-15)18(25)13-30-20(27)11-12-24-21(28)16-5-3-4-6-17(16)22(24)29/h7-10,16-17H,2-6,11-13H2,1H3,(H,23,26)/t16-,17-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)NC(=O)C(CCN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
InChI: InChI=1S/C26H50N6O15/c27-3-1-10(34)23(42)31-9-5-8(30)21(46-26-19(40)18(39)16(37)12(6-29)44-26)20(41)22(9)47-25-17(38)14(15(36)13(7-33)45-25)32-24(43)11(35)2-4-28/h8-22,25-26,33-41H,1-7,27-30H2,(H,31,42)(H,32,43)/t8-,9+,10?,11?,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,25+,26+/m0/s1
SMILES: COCCCOC1=C(C=CC(=C1)C(=O)N(CCCC2=CC=CC=C2)C[C@H]3CNC[C@@H]3CC4=CC=CC=C4)OC
InChI: InChI=1S/C33H42N2O4/c1-37-19-10-20-39-32-22-28(16-17-31(32)38-2)33(36)35(18-9-15-26-11-5-3-6-12-26)25-30-24-34-23-29(30)21-27-13-7-4-8-14-27/h3-8,11-14,16-17,22,29-30,34H,9-10,15,18-21,23-25H2,1-2H3/t29-,30+/m0/s1
SMILES: CCCCCC[C@@H]1C[C@@H]([C@@H]([C@@H](O1)CCCCCC)CCCCCCCC(=O)OC)O
InChI: InChI=1S/C26H50O4/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25,27H,4-21H2,1-3H3/t22-,23+,24+,25+/m1/s1
SMILES: C[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@H]4CC3)O
InChI: InChI=1S/C18H24O2/c1-10-8-11-9-12(19)2-3-13(11)15-5-4-14-16(18(10)15)6-7-17(14)20/h2-3,9-10,14-20H,4-8H2,1H3/t10-,14+,15-,16-,17+,18-/m1/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)N(C)C5=C(C=CC(=N5)C(F)(F)F)Cl)C=CC6=CC(=C(C(=C6)OC)O)OC
InChI: InChI=1S/C34H29ClF3N3O7/c1-15-11-23(42)21-14-20-17(18(27(21)29(15)43)6-5-16-12-24(47-3)30(44)25(13-16)48-4)7-8-19-28(20)33(46)41(32(19)45)40(2)31-22(35)9-10-26(39-31)34(36,37)38/h5-7,9-13,18-20,28,44H,8,14H2,1-4H3/t18-,19-,20+,28-/m0/s1
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C21H26N2O3/c1-3-12-6-5-7-13(4-2)19(12)22-16(24)11-23-20(25)17-14-8-9-15(10-14)18(17)21(23)26/h5-7,14-15,17-18H,3-4,8-11H2,1-2H3,(H,22,24)/t14-,15-,17-,18-/m0/s1
SMILES: C[C@H]1[C@H](C(C(=O)O1)(Cl)Cl)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C12H9Cl2NO6/c1-6-9(12(13,14)11(17)20-6)21-10(16)7-2-4-8(5-3-7)15(18)19/h2-6,9H,1H3/t6-,9+/m0/s1
SMILES: CC(=O)NCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)C(=O)NCC(=O)NC
InChI: InChI=1S/C18H31N5O9S/c1-8(25)20-5-13(28)23-10(17(31)21-4-12(27)19-3)7-33-18-14(22-9(2)26)16(30)15(29)11(6-24)32-18/h10-11,14-16,18,24,29-30H,4-7H2,1-3H3,(H,19,27)(H,20,25)(H,21,31)(H,22,26)(H,23,28)/t10-,11+,14+,15-,16+,18+/m0/s1
SMILES: C1C[C@H]2CC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@H]2C=C1
InChI: InChI=1S/C15H20O/c16-13-8-9-3-1-2-4-12(9)14-10-5-6-11(7-10)15(13)14/h2,4,9-12,14-15H,1,3,5-8H2/t9-,10-,11+,12-,14-,15+/m0/s1
SMILES: CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@@H](C4(C)C)O)C
InChI: InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17+,20+/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)NCC(=O)N)NC(=O)CC2=CC=CS2)O)O
InChI: InChI=1S/C15H19N3O5S/c16-12(20)7-17-15(23)8-4-10(14(22)11(19)5-8)18-13(21)6-9-2-1-3-24-9/h1-4,10-11,14,19,22H,5-7H2,(H2,16,20)(H,17,23)(H,18,21)/t10-,11-,14-/m1/s1
SMILES: CCNC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CSC5=CC=CC=C5
InChI: InChI=1S/C35H38N2O4S/c1-3-36-35(39)37-21-26-9-7-10-28(19-26)29-11-8-12-30(20-29)34-40-32(23-42-31-13-5-4-6-14-31)24(2)33(41-34)27-17-15-25(22-38)16-18-27/h4-20,24,32-34,38H,3,21-23H2,1-2H3,(H2,36,37,39)/t24-,32+,33+,34+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]([C@H]2CC(=O)N3CCOCC3)O)(C)CO)OC(=O)NC4=CC(=CC(=C4)OC)OC
InChI: InChI=1S/C28H42N2O8/c1-27-8-7-24(38-26(34)29-18-13-19(35-3)15-20(14-18)36-4)28(2,17-31)23(27)6-5-22(32)21(27)16-25(33)30-9-11-37-12-10-30/h13-15,21-24,31-32H,5-12,16-17H2,1-4H3,(H,29,34)/t21-,22-,23-,24-,27+,28+/m1/s1
SMILES: CCC/C=C/C1=CC=C(C=C1)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
InChI: InChI=1S/C25H32O10/c1-6-7-8-9-19-10-12-20(13-11-19)34-25-24(33-18(5)29)23(32-17(4)28)22(31-16(3)27)21(35-25)14-30-15(2)26/h8-13,21-25H,6-7,14H2,1-5H3/b9-8+/t21-,22-,23+,24-,25-/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@@](=O)[C@]34[C@@H]5C[C@H]([C@H]3C(=O)NC4=O)C=C5)C
InChI: InChI=1S/C19H25NO4S/c1-17(2)11-5-6-18(17,13(21)8-11)9-25(24)19-12-4-3-10(7-12)14(19)15(22)20-16(19)23/h3-4,10-14,21H,5-9H2,1-2H3,(H,20,22,23)/t10-,11-,12+,13-,14+,18-,19-,25-/m1/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
InChI: InChI=1S/C17H22N4O4S/c22-15(18-9-11-5-7-12(8-6-11)21(24)25)4-2-1-3-14-16-13(10-26-14)19-17(23)20-16/h5-8,13-14,16H,1-4,9-10H2,(H,18,22)(H2,19,20,23)/t13-,14-,16-/m0/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=C(C=C8OC)OC)O)C(=O)N(C7=O)C9=CC=C(C=C9)N1CCOCC1)C
InChI: InChI=1S/C46H44ClN5O8S/c1-23-30-18-24(47)6-13-36(30)61-41(23)33-22-37(49(3)48-33)52-43(55)32-21-31-28(40(46(32,2)45(52)57)39-34(53)19-27(58-4)20-35(39)59-5)11-12-29-38(31)44(56)51(42(29)54)26-9-7-25(8-10-26)50-14-16-60-17-15-50/h6-11,13,18-20,22,29,31-32,38,40,53H,12,14-17,21H2,1-5H3/t29-,31+,32-,38-,40+,46+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CCC[C@@](O3)(OO4)C)C5=CN(C6=CC=CC=C65)C)C
InChI: InChI=1S/C25H33NO4/c1-15-11-12-20-16(2)22(18-14-26(4)21-10-6-5-8-17(18)21)27-23-25(20)19(15)9-7-13-24(3,28-23)29-30-25/h5-6,8,10,14-16,19-20,22-23H,7,9,11-13H2,1-4H3/t15-,16-,19+,20+,22-,23-,24+,25-/m1/s1
SMILES: CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H](CO1)O)O)O
InChI: InChI=1S/C14H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)14-13(18)10(15)8-20-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11-,13-,14-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C=C/C2=CN(N=N2)CC3=CC=CC=C3
InChI: InChI=1S/C19H24N4O/c1-15-7-5-6-10-18(15)20-19(24)12-11-17-14-23(22-21-17)13-16-8-3-2-4-9-16/h2-4,8-9,11-12,14-15,18H,5-7,10,13H2,1H3,(H,20,24)/b12-11+/t15-,18-/m0/s1
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]34[C@@](CCO3)(C5=CC=CC=C5N4)O
InChI: InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17-,18+,19-/m0/s1
SMILES: CC[C@@H]1[C@@](/C=C(/C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OC)C)\C)(C)OO
InChI: InChI=1S/C37H55NO11/c1-12-28-36(7,49-43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/b21-19+/t22-,23-,24+,25-,27+,28-,31-,32-,35+,36+,37-/m1/s1
SMILES: CC(=CCC1=CC2=C(C=C1)NC3=C2C[C@H]4[C@]3([C@]5(CCC6C(=CC(=O)[C@H](O6)C(C)(C)O)[C@@]5(CC4)O)C)C)C
InChI: InChI=1S/C32H41NO4/c1-18(2)7-8-19-9-10-24-21(15-19)22-16-20-11-14-32(36)23-17-25(34)28(29(3,4)35)37-26(23)12-13-30(32,5)31(20,6)27(22)33-24/h7,9-10,15,17,20,26,28,33,35-36H,8,11-14,16H2,1-6H3/t20-,26?,28-,30+,31+,32+/m0/s1
SMILES: C[C@@]12[C@@H]3C=C[C@H](C1=C([C@@]4([C@@H]5C=C[C@H](C4=C2O)C5(OC)OC)C)O)C3(OC)OC
InChI: InChI=1S/C22H28O6/c1-19-13-9-7-11(21(13,25-3)26-4)15(19)18(24)20(2)14-10-8-12(16(20)17(19)23)22(14,27-5)28-6/h7-14,23-24H,1-6H3/t11-,12-,13+,14+,19-,20-/m1/s1
SMILES: C1COCCC1NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CF)O)O
InChI: InChI=1S/C15H19ClFN5O4/c16-15-20-12(19-7-1-3-25-4-2-7)9-13(21-15)22(6-18-9)14-11(24)10(23)8(5-17)26-14/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1
SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O[C@@H]3CC(=C)[C@@H]4[C@H]3CCCC4
InChI: InChI=1S/C20H28O4/c1-12-11-15(14-8-6-5-7-13(12)14)23-17(22)20-10-9-19(4,16(21)24-20)18(20,2)3/h13-15H,1,5-11H2,2-4H3/t13-,14-,15-,19-,20+/m1/s1
SMILES: COC1=C(C(=C(C(=C1)[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)CC8=CC=CS8)Br)Br)O
InChI: InChI=1S/C38H29Br2ClN2O6S/c1-49-28-17-26(31(39)32(40)33(28)44)30-23-12-13-24-29(36(47)42(34(24)45)18-22-11-6-14-50-22)25(23)16-27-35(46)43(21-10-5-9-20(41)15-21)37(48)38(27,30)19-7-3-2-4-8-19/h2-12,14-15,17,24-25,27,29-30,44H,13,16,18H2,1H3/t24-,25+,27-,29-,30+,38+/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC7=CC8=CC=CC=C8C=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C63H80N2O8/c1-4-7-8-9-10-11-12-13-14-23-40-69-62(68)65(45-50-30-24-29-47-26-17-18-31-53(47)50)59-44-57(64-71-6-3)55-42-49(28-19-21-37-66)54(32-20-22-38-67)60-56-43-52(72-51-34-33-46-25-15-16-27-48(46)41-51)35-36-58(56)73-63(59,61(55)60)70-39-5-2/h5,15-18,24-27,29-31,33-36,41-43,49,54,59-61,66-67H,2,4,6-14,19-23,28,32,37-40,44-45H2,1,3H3/t49-,54+,59-,60+,61+,63+/m0/s1
SMILES: C[C@@]12C(C[C@]34N1C5=C([C@@]36CC(=O)N6C=C(C7=C4N(C2=O)C=N7)Br)C(=CC(=C5)Br)Br)Br
InChI: InChI=1S/C20H12Br4N4O2/c1-18-12(24)4-20-16-15(25-7-26(16)17(18)30)10(23)6-27-13(29)5-19(20,27)14-9(22)2-8(21)3-11(14)28(18)20/h2-3,6-7,12H,4-5H2,1H3/t12?,18-,19-,20+/m0/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CC5=CC=C(C=C5)O
InChI: InChI=1S/C24H25N3O4/c1-2-3-12-27-21(29)19-18(13-14-8-10-15(28)11-9-14)26-24(20(19)22(27)30)16-6-4-5-7-17(16)25-23(24)31/h4-11,18-20,26,28H,2-3,12-13H2,1H3,(H,25,31)/t18-,19-,20+,24-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)O
InChI: InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)27)9-15(10-31-13(3)25)8-16-18-21(5,6)24(18,32-14(4)26)20(28)12(2)23(16,17)30/h7-8,12,16-18,20,28-30H,9-10H2,1-6H3/t12-,16+,17-,18-,20-,22-,23-,24-/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C15H26O6/c1-13(2,3)20-11(16)9-10(19-15(7,8)18-9)12(17)21-14(4,5)6/h9-10H,1-8H3/t9-,10-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=CC=C8)O
InChI: InChI=1S/C40H33ClFN3O6/c1-2-51-33-20-22(8-19-32(33)46)35-28-17-18-29-34(38(49)44(36(29)47)27-6-4-3-5-7-27)30(28)21-31-37(48)45(43-26-15-13-25(42)14-16-26)39(50)40(31,35)23-9-11-24(41)12-10-23/h3-17,19-20,29-31,34-35,43,46H,2,18,21H2,1H3/t29-,30+,31-,34-,35-,40+/m0/s1
SMILES: COP(=O)(O)OC[C@@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC)[Se]C4=CC=CC=C4
InChI: InChI=1S/C18H23N5O9P2Se/c1-28-33(24,25)30-9-18(35-12-6-4-3-5-7-12)13(32-34(26,27)29-2)8-14(31-18)23-11-22-15-16(19)20-10-21-17(15)23/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,24,25)(H,26,27)(H2,19,20,21)/t13-,14+,18-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[32P](=O)(O)O)O)O)N
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/i23+1
SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
InChI: InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16?/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)N=[N+]=[N-])OCC3=CC=CC=C3)O[C@@H]4[C@H]([C@H]([C@H]5[C@H](O4)CO[C@H](O5)C6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-]
InChI: InChI=1S/C33H34N6O8/c34-38-36-25-29(40-16-20-10-4-1-5-11-20)28(23-19-43-32(25)44-23)47-33-26(37-39-35)30(41-17-21-12-6-2-7-13-21)27-24(45-33)18-42-31(46-27)22-14-8-3-9-15-22/h1-15,23-33H,16-19H2/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-/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)Br)OC)O)C(=O)N(C7=O)C9=CC=C(C=C9)Cl)C
InChI: InChI=1S/C41H33BrCl2N4O6S/c1-18-25-15-21(44)7-12-31(25)55-36(18)29-17-32(46(3)45-29)48-38(51)28-16-26-23(34(41(28,2)40(48)53)27-13-19(42)14-30(54-4)35(27)49)10-11-24-33(26)39(52)47(37(24)50)22-8-5-20(43)6-9-22/h5-10,12-15,17,24,26,28,33-34,49H,11,16H2,1-4H3/t24-,26+,28-,33-,34+,41+/m0/s1
SMILES: C=C[C@@H]1[C@@H]2C[C@@H]3[C@]4(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O
InChI: InChI=1S/C26H30N2O9/c1-2-12-13-9-18-26(15-5-3-4-6-16(15)27-25(26)34)7-8-28(18)22(33)14(13)11-35-23(12)37-24-21(32)20(31)19(30)17(10-29)36-24/h2-6,11-13,17-21,23-24,29-32H,1,7-10H2,(H,27,34)/t12-,13+,17-,18-,19-,20+,21-,23+,24+,26+/m1/s1
SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
InChI: InChI=1S/C21H22O10/c22-12-4-1-11(2-5-12)3-6-17(25)29-10-16-18(26)19(27)20(28)21(31-16)30-15-8-13(23)7-14(24)9-15/h1-9,16,18-24,26-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H](C([C@H]([C@H](O3)CO)O)O)O)CO
InChI: InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14+,15-,16?,17+,18-,19-,20+/m1/s1
SMILES: CC[N+](CC)(CC=C)COC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C.[I-]
InChI: InChI=1S/C28H44NO4.HI/c1-6-17-29(7-2,8-3)19-32-26(31)33-21-13-15-27(4)20(18-21)9-10-22-23-11-12-25(30)28(23,5)16-14-24(22)27;/h6,9,21-24H,1,7-8,10-19H2,2-5H3;1H/q+1;/p-1/t21-,22-,23-,24-,27-,28-;/m0./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]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
InChI: InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=C(C=C2)NC(=O)CCCC(=O)NC3=CC=C(C=C3)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C45H54N2O20S2/c1-22(48)58-20-34-38(60-24(3)50)40(62-26(5)52)42(64-28(7)54)44(66-34)68-32-16-12-30(13-17-32)46-36(56)10-9-11-37(57)47-31-14-18-33(19-15-31)69-45-43(65-29(8)55)41(63-27(6)53)39(61-25(4)51)35(67-45)21-59-23(2)49/h12-19,34-35,38-45H,9-11,20-21H2,1-8H3,(H,46,56)(H,47,57)/t34-,35-,38-,39-,40+,41+,42-,43-,44+,45+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI: InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20?/m1/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)CCC3=CC(=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C25H25NO3/c27-23-16-20-10-4-5-12-22(20)25(23)26-24(28)14-13-18-9-6-11-21(15-18)29-17-19-7-2-1-3-8-19/h1-12,15,23,25,27H,13-14,16-17H2,(H,26,28)/t23-,25+/m1/s1
SMILES: CCCC(=O)O[C@H]1[C@H]2CO[C@H](O2)[C@@H]([C@H]1OC(=O)CCC)O
InChI: InChI=1S/C14H22O7/c1-3-5-9(15)20-12-8-7-18-14(19-8)11(17)13(12)21-10(16)6-4-2/h8,11-14,17H,3-7H2,1-2H3/t8-,11-,12+,13-,14-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)OC(=O)C)C(=O)O)OC(=O)C
InChI: InChI=1S/C14H18O11/c1-5(15)21-9-10(22-6(2)16)12(23-7(3)17)14(24-8(4)18)25-11(9)13(19)20/h9-12,14H,1-4H3,(H,19,20)/t9-,10-,11-,12+,14-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)NC(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)CO
InChI: InChI=1S/C39H37N5O7/c1-46-28-15-9-24(10-16-28)38-50-33-31(21-45)49-37(34(33)51-38)44-23-42-32-35(40-22-41-36(32)44)43-39(25-7-5-4-6-8-25,26-11-17-29(47-2)18-12-26)27-13-19-30(48-3)20-14-27/h4-20,22-23,31,33-34,37-38,45H,21H2,1-3H3,(H,40,41,43)/t31-,33-,34-,37-,38-/m1/s1
SMILES: CCOC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)C8=CC=C(C=C8)OC)C)O
InChI: InChI=1S/C43H59NO6/c1-7-50-37(47)44(25-28-8-11-29-22-32(28)38(29,2)3)26-42(48)19-16-35-40(42,5)18-15-34-39(4)17-14-30(45)23-41(39)20-21-43(34,35)33(24-41)36(46)27-9-12-31(49-6)13-10-27/h9-10,12-13,20-21,24,28-30,32,34-35,45,48H,7-8,11,14-19,22-23,25-26H2,1-6H3/t28-,29-,30?,32-,34+,35+,39+,40-,41-,42+,43+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
InChI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14+,16+,17-,22-,27+/m1/s1
SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20+,21-,22+,24-,25+,28+,29+/m1/s1
SMILES: CC(=O)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CCC(=O)O4)C)C
InChI: InChI=1S/C20H28O3/c1-12(21)14-5-6-15-13-4-7-17-20(3,11-9-18(22)23-17)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14-,15+,16+,19+,20+/m0/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CCC=C3NC2=N1)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C19H20N4OS/c1-2-25-19-21-18-20-14-9-6-10-16(24)17(14)15(23(18)22-19)12-11-13-7-4-3-5-8-13/h3-5,7-9,11-12,15,17H,2,6,10H2,1H3,(H,20,21,22)/b12-11+/t15-,17+/m0/s1
SMILES: CCO[P@@]1N([C@H]2[C@H]3CC[C@@]([C@H]2O1)(C3(C)C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C20H24F6NO2P/c1-5-28-30-27(15-14-6-7-18(4,16(15)29-30)17(14,2)3)13-9-11(19(21,22)23)8-12(10-13)20(24,25)26/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,18+,30+/m1/s1
SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]3(CCC4=C([C@]3([C@]5([C@@H]([C@]2([C@@]16CO6)CO5)O)O)C)OC=C4)C
InChI: InChI=1S/C22H28O7/c1-12(23)29-15-5-4-14-18(2)8-6-13-7-9-26-16(13)19(18,3)22(25)17(24)20(14,10-28-22)21(15)11-27-21/h7,9,14-15,17,24-25H,4-6,8,10-11H2,1-3H3/t14-,15-,17-,18-,19-,20+,21-,22-/m1/s1
SMILES: CC1([C@H]2CC[C@@]13CS(=O)(=O)N([C@H]3C2)C(=O)[C@@H]4[C@H](C(N=N4)[Si](C)(C)C)C(=O)OC)C
InChI: InChI=1S/C19H31N3O5SSi/c1-18(2)11-7-8-19(18)10-28(25,26)22(12(19)9-11)16(23)14-13(17(24)27-3)15(21-20-14)29(4,5)6/h11-15H,7-10H2,1-6H3/t11-,12-,13+,14-,15?,19-/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CCN4CCOCC4)C(=O)C5=CC=C(C=C5)C(F)(F)F)C(=O)NCCO)C=O
InChI: InChI=1S/C31H34F3N3O8/c1-43-24-15-18(17-39)14-21-25-22(29(41)35-6-11-38)16-23(26(40)28(25)45-27(21)24)37(8-7-36-9-12-44-13-10-36)30(42)19-2-4-20(5-3-19)31(32,33)34/h2-5,14-17,23,25-26,28,38,40H,6-13H2,1H3,(H,35,41)/t23-,25+,26+,28+/m1/s1
SMILES: C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(/C=C/I)O
InChI: InChI=1S/C21H29IO2/c1-13-11-14-12-15(23)3-4-16(14)17-5-7-20(2)18(19(13)17)6-8-21(20,24)9-10-22/h9-10,12-13,16-19,24H,3-8,11H2,1-2H3/b10-9+/t13-,16+,17-,18+,19-,20+,21-/m1/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C(=CC=C5)OC)O)C6=CC=C(C=C6)OC)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C33H29Cl2N5O7/c1-37-31(44)38-14-13-20-25(40(38)32(37)45)16-22-29(42)39(36-24-12-9-18(34)15-23(24)35)30(43)33(22,17-7-10-19(46-2)11-8-17)27(20)21-5-4-6-26(47-3)28(21)41/h4-13,15,22,25,27,36,41H,14,16H2,1-3H3/t22-,25+,27+,33+/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=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9
InChI: InChI=1S/C55H61N3O10/c1-65-35-36-67-53(63)57-43-26-25-38(27-30-54(64)28-15-3-4-16-29-54)37-42(43)55(52(57)62)45(50(60)56-31-17-5-2-6-18-32-56)47-51(61)68-48(40-21-11-8-12-22-40)46(39-19-9-7-10-20-39)58(47)49(55)41-23-13-14-24-44(41)66-34-33-59/h7-14,19-26,37,45-49,59,64H,2-6,15-18,28-29,31-36H2,1H3/t45-,46-,47-,48+,49+,55-/m1/s1
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(CC(=O)NCCCN[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O)NC(=O)CC([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI: InChI=1S/C43H82N7O16P/c1-21(2)15-27(29(51)18-32(53)44-13-12-14-45-43-39(58)38(57)37(56)31(66-43)20-65-67(62,63)64)47-40(59)26(11)46-34(55)19-30(52)28(16-22(3)4)48-41(60)36(25(9)10)50-42(61)35(24(7)8)49-33(54)17-23(5)6/h21-31,35-39,43,45,51-52,56-58H,12-20H2,1-11H3,(H,44,53)(H,46,55)(H,47,59)(H,48,60)(H,49,54)(H,50,61)(H2,62,63,64)/t26-,27-,28-,29?,30?,31+,35-,36-,37+,38-,39-,43-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O[C@H]6C=CC(=O)[C@@H](O6)C
InChI: InChI=1S/C31H32O12/c1-13-18(32)6-7-22(42-13)43-28-14(2)41-20(10-19(28)33)15-4-5-16-23(25(15)35)26(36)17-8-9-30(39)12-29(3,38)11-21(34)31(30,40)24(17)27(16)37/h4-9,13-14,19-20,22,28,33,35,38-40H,10-12H2,1-3H3/t13-,14+,19+,20+,22-,28+,29-,30-,31-/m0/s1
SMILES: CC(C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O
InChI: InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8?,9?,11-,12-,14-,15-,16-,17-,18-,20-,22?/m1/s1