EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C=C(C=C1)[C@@H]2C[C@@H]3CC[C@H]([C@H]2C4=NC(=NO4)C)N3C)F
InChI: InChI=1S/C18H22FN3O/c1-10-4-5-12(8-15(10)19)14-9-13-6-7-16(22(13)3)17(14)18-20-11(2)21-23-18/h4-5,8,13-14,16-17H,6-7,9H2,1-3H3/t13-,14-,16+,17-/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@@H]3CC[C@@H](C4)O)C)C
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17+,18+,19-,20+,21+/m0/s1
SMILES: CCCCCC(=O)OC[C@H](CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C15H28O9/c1-2-3-4-5-11(18)22-8-9(6-16)23-15-14(21)13(20)12(19)10(7-17)24-15/h9-10,12-17,19-21H,2-8H2,1H3/t9-,10+,12-,13-,14+,15-/m0/s1
SMILES: CC1(CC(C1)NC2CC(C(C2)(C)C)CC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C
InChI: InChI=1S/C20H37NO5/c1-19(2)7-13(8-19)21-12-5-11(20(3,4)9-12)6-14-16(23)18(25)17(24)15(10-22)26-14/h11-18,21-25H,5-10H2,1-4H3/t11?,12?,14?,15-,16+,17+,18-/m1/s1
SMILES: C1CCCC(CC1)N2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CCC(=O)[O-]
InChI: InChI=1S/C23H27N3O5/c27-17(28)12-11-16-18-19(21(30)26(20(18)29)13-7-3-1-2-4-8-13)23(25-16)14-9-5-6-10-15(14)24-22(23)31/h5-6,9-10,13,16,18-19,25H,1-4,7-8,11-12H2,(H,24,31)(H,27,28)/t16-,18+,19-,23+/m0/s1
SMILES: CN(OC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)N2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C20H28N2O6S/c1-21(27-2)29(25,26)17-11-9-16(10-12-17)20(24)28-14-19(23)22-13-5-7-15-6-3-4-8-18(15)22/h9-12,15,18H,3-8,13-14H2,1-2H3/t15-,18+/m1/s1
SMILES: CC(=O)OCC1([C@H]([C@H](C(O1)OC(=O)C)OC(=O)C)OCC2=CC=CC=C2)COC(=O)C
InChI: InChI=1S/C21H26O10/c1-13(22)27-11-21(12-28-14(2)23)19(26-10-17-8-6-5-7-9-17)18(29-15(3)24)20(31-21)30-16(4)25/h5-9,18-20H,10-12H2,1-4H3/t18-,19+,20?/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)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN(CC=C)C6CCCC6
InChI: InChI=1S/C43H51N3O6S/c1-4-25-46(37-15-8-9-16-37)28-40-31(3)41(34-21-19-33(29-47)20-22-34)52-43(51-40)35-13-10-14-36(27-35)44-42(48)39(26-32-11-6-5-7-12-32)45-53(49,50)38-23-17-30(2)18-24-38/h4-7,10-14,17-24,27,31,37,39-41,43,45,47H,1,8-9,15-16,25-26,28-29H2,2-3H3,(H,44,48)/t31-,39-,40+,41+,43+/m1/s1
SMILES: COC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)OCC=C
InChI: InChI=1S/C14H23NO10/c1-3-4-23-14(21)15-7(12(20)22-2)6-24-13-11(19)10(18)9(17)8(5-16)25-13/h3,7-11,13,16-19H,1,4-6H2,2H3,(H,15,21)/t7?,8-,9+,10+,11-,13-/m1/s1
SMILES: COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C19H21NO9/c1-25-16-8-3-4-10(17(26-2)12(8)20-18-9(16)5-6-27-18)28-19-15(24)14(23)13(22)11(7-21)29-19/h3-6,11,13-15,19,21-24H,7H2,1-2H3/t11-,13-,14+,15-,19-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C(=C/C2=CC=CO2)/C#N
InChI: InChI=1S/C18H22N2O4/c1-12-5-3-7-16(13(12)2)20-17(21)11-24-18(22)14(10-19)9-15-6-4-8-23-15/h4,6,8-9,12-13,16H,3,5,7,11H2,1-2H3,(H,20,21)/b14-9+/t12-,13+,16+/m0/s1
SMILES: C[C@H]1[C@@H](O1)[C@H](C[C@H](CC2=CC=CC=C2)OC)OC(C)OCC3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C24H29F3O4/c1-16-23(30-16)22(14-21(28-3)13-18-7-5-4-6-8-18)31-17(2)29-15-19-9-11-20(12-10-19)24(25,26)27/h4-12,16-17,21-23H,13-15H2,1-3H3/t16-,17?,21-,22-,23+/m0/s1
SMILES: CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)OC(=O)CCC(=O)NCC(=O)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI: InChI=1S/C46H59N9O12S/c1-26-13-12-14-27(2)38(26)65-24-34(57)49-31(19-29-15-10-9-11-16-29)39(43(62)55-25-68-46(7,8)40(55)42(61)51-45(4,5)6)67-36(58)18-17-33(56)48-21-37(59)64-23-32-30(52-53-47)20-35(66-32)54-22-28(3)41(60)50-44(54)63/h9-16,22,30-32,35,39-40H,17-21,23-25H2,1-8H3,(H,48,56)(H,49,57)(H,51,61)(H,50,60,63)/t30-,31-,32+,35+,39-,40+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)/C=C/C2=CC=C(C=C2)SC
InChI: InChI=1S/C20H27NO3S/c1-14-6-4-5-7-18(14)21-20(23)15(2)24-19(22)13-10-16-8-11-17(25-3)12-9-16/h8-15,18H,4-7H2,1-3H3,(H,21,23)/b13-10+/t14-,15-,18-/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC2/C=C\C#C[C@@H]([C@H]([C@@H](C#C2)O)O)O
InChI: InChI=1S/C17H14O5/c18-14-9-5-4-8-13(10-11-15(19)16(14)20)22-17(21)12-6-2-1-3-7-12/h1-4,6-8,13-16,18-20H/b8-4-/t13?,14-,15+,16+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)NCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C17H18N2O3/c1-11(20)12-6-8-13(9-7-12)18-10-19-16(21)14-4-2-3-5-15(14)17(19)22/h2-3,6-9,14-15,18H,4-5,10H2,1H3/t14-,15-/m0/s1
SMILES: CC1(O[C@H]2[C@H](N(C(=O)N([C@@H]([C@@H]2O1)CC3=CC=CC=C3)CC4=CC5=C(C=C4)N(N=C5)COCC[Si](C)(C)C)CC6=CC(=CC=C6)NCC7=NC8=CC=CC=C8S7)CC9=CC=CC=C9)C
InChI: InChI=1S/C51H58N6O4SSi/c1-51(2)60-48-44(29-36-15-8-6-9-16-36)55(33-38-19-14-20-41(28-38)52-32-47-54-42-21-12-13-22-46(42)62-47)50(58)56(45(49(48)61-51)30-37-17-10-7-11-18-37)34-39-23-24-43-40(27-39)31-53-57(43)35-59-25-26-63(3,4)5/h6-24,27-28,31,44-45,48-49,52H,25-26,29-30,32-35H2,1-5H3/t44-,45-,48+,49+/m1/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCSCC4)C
InChI: InChI=1S/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h10,13-15,17H,3-9,11-12H2,1-2H3/t13-,14+,15+,17+,19+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H](O[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)O)O
InChI: InChI=1S/C21H24O6/c1-24-20-17(23)19(16(22)13-8-4-2-5-9-13)26-15-12-25-21(27-18(15)20)14-10-6-3-7-11-14/h2-11,15-23H,12H2,1H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@H]1COC(=O)C[N+]2(CCOCC2)C)C)C
InChI: InChI=1S/C17H30NO3/c1-13-9-14(2)16(15(3)10-13)12-21-17(19)11-18(4)5-7-20-8-6-18/h9,14-16H,5-8,10-12H2,1-4H3/q+1/t14-,15+,16+/m0/s1
SMILES: CC1=C(CC[C@@H]2[C@@H]1[C@H]3[C@H](C(=O)N3CC4=CC=CC=C4)OC2)OS(=O)(=O)C
InChI: InChI=1S/C19H23NO5S/c1-12-15(25-26(2,22)23)9-8-14-11-24-18-17(16(12)14)20(19(18)21)10-13-6-4-3-5-7-13/h3-7,14,16-18H,8-11H2,1-2H3/t14-,16+,17-,18+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N[C@@H]3CCCC4=CC=CC=C34
InChI: InChI=1S/C21H27N3O3/c1-14-7-4-5-12-21(14)19(26)24(20(27)23-21)13-18(25)22-17-11-6-9-15-8-2-3-10-16(15)17/h2-3,8,10,14,17H,4-7,9,11-13H2,1H3,(H,22,25)(H,23,27)/t14-,17-,21-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)C
InChI: InChI=1S/C21H32N2O5S/c1-13-8-7-9-19(15(13)3)22-20(24)16(4)28-21(25)18-12-17(11-10-14(18)2)29(26,27)23(5)6/h10-13,15-16,19H,7-9H2,1-6H3,(H,22,24)/t13-,15-,16+,19-/m0/s1
SMILES: CCC[C@@]12C3=CC=CC=C3N([C@@]14CCC(=O)C[C@H]4C(=O)O2)C(=O)OC
InChI: InChI=1S/C19H21NO5/c1-3-9-19-13-6-4-5-7-15(13)20(17(23)24-2)18(19)10-8-12(21)11-14(18)16(22)25-19/h4-7,14H,3,8-11H2,1-2H3/t14-,18+,19+/m0/s1
SMILES: C1=CC=C2C3[C@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=NN=C(S6)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C26H16N4O4S/c31-24-21-19-15-8-1-2-9-16(15)20(18-11-4-3-10-17(18)19)22(21)25(32)29(24)26-28-27-23(35-26)13-6-5-7-14(12-13)30(33)34/h1-12,19-22H/t19?,20?,21-,22-/m0/s1
SMILES: COC1=CC=C(C=C1)C2=CN(N=N2)C[C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C(=O)N5CCN(CC5)C6=CC=CC=C6OC
InChI: InChI=1S/C29H36N6O3/c1-37-24-9-7-21(8-10-24)26-20-35(31-30-26)18-23-17-22-11-12-34(23)19-25(22)29(36)33-15-13-32(14-16-33)27-5-3-4-6-28(27)38-2/h3-10,20,22-23,25H,11-19H2,1-2H3/p+1/t22-,23+,25-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC=C(C=C3)C)SC4=CC=C(C=C4)C)CO)O
InChI: InChI=1S/C29H30O7S/c1-17-4-10-20(11-5-17)27(32)35-25-24(31)23(16-30)34-29(37-22-14-8-19(3)9-15-22)26(25)36-28(33)21-12-6-18(2)7-13-21/h4-15,23-26,29-31H,16H2,1-3H3/t23-,24-,25+,26-,29+/m1/s1
SMILES: C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@H]3C(=C(C(=C[C@@]34CC(=NO4)C(=O)OC)Br)OC)Br
InChI: InChI=1S/C21H23Br2NO8/c1-18(2)19(3)6-7-21(18,31-16(19)26)17(27)30-14-12(23)13(28-4)10(22)8-20(14)9-11(24-32-20)15(25)29-5/h8,14H,6-7,9H2,1-5H3/t14-,19-,20+,21+/m0/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)[N+](=O)[O-])CCCCO)CCCCO)OCC=C)N(C)C(=O)CC6=CC(=CC=C6)OC
InChI: InChI=1S/C47H59N3O10/c1-7-24-57-47-42(49(5)43(53)26-31-14-12-17-34(25-31)56-6)30-40(48-60-46(2,3)4)38-27-32(15-8-10-22-51)37(19-9-11-23-52)44(45(38)47)39-29-36(20-21-41(39)59-47)58-35-18-13-16-33(28-35)50(54)55/h7,12-14,16-18,20-21,25,27-29,32,37,42,44-45,51-52H,1,8-11,15,19,22-24,26,30H2,2-6H3/t32-,37+,42-,44+,45+,47+/m0/s1
SMILES: CC1=CC=C(S1)C(=O)C2=C[C@]34CC(CC[C@@]3([C@@H]5[C@]2(C=C4)[C@@H]6CC[C@]([C@]6(CC5)C)(CN(CC7=CC=CC=C7)S(=O)(=O)C8=CC=CS8)O)C)O
InChI: InChI=1S/C39H45NO5S3/c1-26-11-12-30(47-26)34(42)29-23-37-19-20-39(29)31(35(37,2)16-13-28(41)22-37)14-17-36(3)32(39)15-18-38(36,43)25-40(24-27-8-5-4-6-9-27)48(44,45)33-10-7-21-46-33/h4-12,19-21,23,28,31-32,41,43H,13-18,22,24-25H2,1-3H3/t28?,31-,32-,35-,36+,37+,38-,39-/m1/s1
SMILES: C1C[C@@H]2C[C@@H]1C[C@H]2CC(=O)OCC(=O)NC3=C(C=C(C=C3)F)Cl
InChI: InChI=1S/C17H19ClFNO3/c18-14-8-13(19)3-4-15(14)20-16(21)9-23-17(22)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,20,21)/t10-,11-,12+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)N[C@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C21H24N2O3S/c1-14-6-10-17(11-7-14)27(25,26)23-19-5-3-2-4-18(19)21(24)22-20-13-15-8-9-16(20)12-15/h2-7,10-11,15-16,20,23H,8-9,12-13H2,1H3,(H,22,24)/t15-,16+,20-/m0/s1
SMILES: C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)C5=CC=C(C=C5)C6=CC=CC=C6
InChI: InChI=1S/C29H32N6O4/c36-15-22-25(37)23(34-28(38)20-13-11-19(12-14-20)18-7-3-1-4-8-18)29(39-22)35-17-32-24-26(30-16-31-27(24)35)33-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,16-17,21-23,25,29,36-37H,2,5-6,9-10,15H2,(H,34,38)(H,30,31,33)/t22-,23-,25-,29-/m1/s1
SMILES: CC(=O)NC1=C(C=C(C=C1)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Cl
InChI: InChI=1S/C16H17ClN2O3/c1-9(20)18-14-7-6-10(8-13(14)17)19-15(21)11-4-2-3-5-12(11)16(19)22/h6-8,11-12H,2-5H2,1H3,(H,18,20)/t11-,12-/m1/s1
SMILES: C[C@H]1CO[C@H](O[C@H]1[C@@H](C)C#C)C2=CC=C(C=C2)OC
InChI: InChI=1S/C16H20O3/c1-5-11(2)15-12(3)10-18-16(19-15)13-6-8-14(17-4)9-7-13/h1,6-9,11-12,15-16H,10H2,2-4H3/t11-,12-,15-,16+/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7CCCCC7)O
InChI: InChI=1S/C33H27Cl2F5N2O5/c1-13-6-5-9-17(27(13)43)20-15-10-11-16-19(29(45)41(28(16)44)14-7-3-2-4-8-14)18(15)12-32(34)30(46)42(31(47)33(20,32)35)26-24(39)22(37)21(36)23(38)25(26)40/h5-6,9-10,14,16,18-20,43H,2-4,7-8,11-12H2,1H3/t16-,18+,19-,20+,32+,33-/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)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CSC6=NC7=CC=CC=C7S6
InChI: InChI=1S/C42H41N3O6S3/c1-27-12-22-34(23-13-27)54(48,49)45-36(24-29-8-4-3-5-9-29)40(47)43-33-20-18-32(19-21-33)41-50-37(26-52-42-44-35-10-6-7-11-38(35)53-42)28(2)39(51-41)31-16-14-30(25-46)15-17-31/h3-23,28,36-37,39,41,45-46H,24-26H2,1-2H3,(H,43,47)/t28-,36+,37+,39+,41+/m0/s1
SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(=C)CC5)C)C)C)C)O
InChI: InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23?,25-,26+,27-,28+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C(=CC=C4)F)Br)OC
InChI: InChI=1S/C20H19BrFNO2/c1-24-17-10-11(9-15(21)20(17)25-2)18-13-6-3-5-12(13)14-7-4-8-16(22)19(14)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3/t12-,13+,18+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6C/C=C/I
InChI: InChI=1S/C29H29IN2O3/c30-11-3-12-32-21-5-2-1-4-19(21)20-15-29(34)23-14-18-8-9-22(33)26-24(18)28(29,27(35-26)25(20)32)10-13-31(23)16-17-6-7-17/h1-5,8-9,11,17,23,27,33-34H,6-7,10,12-16H2/b11-3+/t23?,27-,28-,29+/m0/s1
SMILES: CC1(CCCC23[C@@H]1[C@@H]([C@@](C45[C@H]2[C@H](CC([C@H]4O)C(=C)[C@H]5O)O)(OC3)O)O)C
InChI: InChI=1S/C20H30O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,14+,15+,16-,18?,19?,20-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC2=CC=C(C=C2)C3=NN=CO3
InChI: InChI=1S/C18H23N3O3/c1-12-4-3-5-16(13(12)2)20-17(22)10-23-15-8-6-14(7-9-15)18-21-19-11-24-18/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,20,22)/t12-,13+,16-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N([C@@H]2[C@@H]([C@@H]3[C@@H](C2)CCCC3)/C=C/[Sn](C)(C)C)CCCN(S(=O)(=O)C4=CC=C(C=C4)C)[C@@H]5[C@@H]([C@@H]6[C@@H](C5)CCCC6)/C=C/[Sn](C)(C)C
InChI: InChI=1S/C39H52N2O4S2.6CH3.2Sn/c1-5-34-36-14-9-7-12-30(36)26-38(34)40(46(42,43)32-20-16-28(3)17-21-32)24-11-25-41(47(44,45)33-22-18-29(4)19-23-33)39-27-31-13-8-10-15-37(31)35(39)6-2;;;;;;;;/h1-2,5-6,16-23,30-31,34-39H,7-15,24-27H2,3-4H3;6*1H3;;/t30-,31-,34-,35-,36+,37+,38+,39+;;;;;;;;/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)C5=CC=C(C=C5)C=C)C6=CC=CC=C6OCCO
InChI: InChI=1S/C33H29NO6/c1-3-19-8-10-20(11-9-19)34-32(38)23-13-12-21-24(29(23)33(34)39)17-25-26(36)16-18(2)31(37)30(25)28(21)22-6-4-5-7-27(22)40-15-14-35/h3-12,16,23-24,28-29,35H,1,13-15,17H2,2H3/t23-,24+,28+,29-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(\CCOC(/C=C/C=C\C(=O)O[C@H]4C3([C@]5(CO5)C(C4)O2)C)C(C)OC(=O)C)/C
InChI: InChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3/b8-6+,9-7-,20-15-/t21?,23?,24-,25-,26?,29?,30-,31+/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(=C(C(=C5)Br)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)NC7=CC=CC=C7)Cl
InChI: InChI=1S/C34H28BrCl2N3O6/c1-39-31(44)33(36)16-23-21(27(34(33,37)32(39)45)17-14-24(35)28(41)25(15-17)46-2)12-13-22-26(23)30(43)40(29(22)42)20-10-8-19(9-11-20)38-18-6-4-3-5-7-18/h3-12,14-15,22-23,26-27,38,41H,13,16H2,1-2H3/t22-,23+,26-,27-,33+,34-/m0/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@@H]1C(C(=O)OC)S(=O)(=O)C2=CC=CC=C2)C=C
InChI: InChI=1S/C16H18O6S/c1-4-11-12(13(11)15(17)21-2)14(16(18)22-3)23(19,20)10-8-6-5-7-9-10/h4-9,11-14H,1H2,2-3H3/t11-,12+,13+,14?/m1/s1
SMILES: C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H40N2O15/c1-16(29(40)43-14-23-11-9-8-10-12-23)32-30(41)31(47-22(7)39)13-24(44-19(4)36)26(33-17(2)34)28(48-31)27(46-21(6)38)25(45-20(5)37)15-42-18(3)35/h8-12,16,24-28H,13-15H2,1-7H3,(H,32,41)(H,33,34)/t16-,24-,25+,26+,27+,28+,31-/m0/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]4[C@@]3(C[C@@H]([C@H]4[C@H](CCCC(C)C)C(=O)NCCCN(CCCN)CCCN)OC(=O)C)C)O)C
InChI: InChI=1S/C40H74N4O5/c1-26(2)12-8-13-29(37(48)43-20-11-23-44(21-9-18-41)22-10-19-42)35-31-24-33(47)36-38(5)16-15-32(46)27(3)30(38)14-17-39(36,6)40(31,7)25-34(35)49-28(4)45/h26-27,29-36,46-47H,8-25,41-42H2,1-7H3,(H,43,48)/t27-,29-,30-,31-,32+,33+,34-,35-,36-,38-,39-,40-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)N4C(=O)C5=CC=CC=C5C4=O)CN(C)CCC6=CC=CC=N6
InChI: InChI=1S/C35H35N3O5/c1-23-31(21-37(2)20-18-27-7-5-6-19-36-27)42-35(43-32(23)25-12-10-24(22-39)11-13-25)26-14-16-28(17-15-26)38-33(40)29-8-3-4-9-30(29)34(38)41/h3-17,19,23,31-32,35,39H,18,20-22H2,1-2H3/t23-,31+,32+,35+/m0/s1
SMILES: CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@@]3(O2)C=CC(=O)[C@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)C)C)O)C)C(=O)O
InChI: InChI=1S/C42H68O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-31,33-34,36-37,44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,33+,34+,36+,37-,39-,40+,41+,42+/m0/s1
SMILES: C[C@]1([C@H](C1(Br)Br)C(CC=C)(CC=C)O)C(CC=C)(CC=C)O
InChI: InChI=1S/C18H26Br2O2/c1-6-10-16(21,11-7-2)14-15(5,18(14,19)20)17(22,12-8-3)13-9-4/h6-9,14,21-22H,1-4,10-13H2,5H3/t14-,15-/m0/s1
SMILES: C[C@H](CCC=O)[C@H]1CCC2[C@@]1(CCC[C@@H]2OC(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C22H30O3/c1-16(8-7-15-23)18-12-13-19-20(11-6-14-22(18,19)2)25-21(24)17-9-4-3-5-10-17/h3-5,9-10,15-16,18-20H,6-8,11-14H2,1-2H3/t16-,18-,19?,20+,22-/m1/s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@H]3CCCC[C@]3(CC[NH+]2C/C=C/C4=CC=CC=C4)O
InChI: InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/p+1/b13-10+/t23-,25+,26-/m1/s1
SMILES: C1C[C@@H]([C@@H](C1)N2C(=O)C3=CC=CC=C3C2=O)C4=CC(=C(C=C4)F)F
InChI: InChI=1S/C19H15F2NO2/c20-15-9-8-11(10-16(15)21)12-6-3-7-17(12)22-18(23)13-4-1-2-5-14(13)19(22)24/h1-2,4-5,8-10,12,17H,3,6-7H2/t12-,17-/m1/s1
SMILES: CC(C)(C)N1[C@H]([C@@H]2C=CC3=CC=CC=C3[C@@]2(C1=O)C(C4=CC=CC=C4)O)C=C
InChI: InChI=1S/C25H27NO2/c1-5-21-20-16-15-17-11-9-10-14-19(17)25(20,23(28)26(21)24(2,3)4)22(27)18-12-7-6-8-13-18/h5-16,20-22,27H,1H2,2-4H3/t20-,21-,22?,25-/m0/s1
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C#N
InChI: InChI=1S/C22H37N3O5/c1-9-15(10-2)28-17-12-14(13-23)11-16(24-19(26)29-21(3,4)5)18(17)25-20(27)30-22(6,7)8/h12,15-18H,9-11H2,1-8H3,(H,24,26)(H,25,27)/t16-,17+,18+/m0/s1
SMILES: CC(=O)C1=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=CC(=C(C(=C6Br)Br)O)OC)Cl)CBr)Cl
InChI: InChI=1S/C30H23Br3Cl2N2O7/c1-12(38)13-3-5-14(6-4-13)37-25(40)16-8-7-15-18(20(16)26(37)41)10-29(34)27(42)36(11-31)28(43)30(29,35)21(15)17-9-19(44-2)24(39)23(33)22(17)32/h3-7,9,16,18,20-21,39H,8,10-11H2,1-2H3/t16-,18+,20-,21+,29+,30-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@@H]2[C@H]([C@H](O1)CO)OC(=O)[C@@H](CC=CC[C@H](C(=O)O2)CC3=CC=CC=C3)CC4=CC=CC=C4)OC(=O)NC5=CC=CC=C5
InChI: InChI=1S/C36H39NO9/c1-42-35-32(46-36(41)37-28-19-9-4-10-20-28)31-30(29(23-38)43-35)44-33(39)26(21-24-13-5-2-6-14-24)17-11-12-18-27(34(40)45-31)22-25-15-7-3-8-16-25/h2-16,19-20,26-27,29-32,35,38H,17-18,21-23H2,1H3,(H,37,41)/t26-,27-,29+,30-,31-,32+,35-/m0/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C
InChI: InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](C3([C@@H]4N2C5=C(C=C4)C=C(C=C5)F)C(=O)C6=CC=CC=C6C3=O)C7=CC=CC=C7F
InChI: InChI=1S/C34H23F2NO3/c1-19-10-12-20(13-11-19)31(38)30-29(25-8-4-5-9-26(25)36)34(32(39)23-6-2-3-7-24(23)33(34)40)28-17-14-21-18-22(35)15-16-27(21)37(28)30/h2-18,28-30H,1H3/t28-,29-,30+/m1/s1
SMILES: CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)N(C)C)C3=CC(=CC=C3)Br)C4=C(C=C(C=C4)Br)NC2=O
InChI: InChI=1S/C25H29Br2N3O2/c1-24(2,3)13-19-25(17-10-9-16(27)12-18(17)28-23(25)32)20(14-7-6-8-15(26)11-14)21(29-19)22(31)30(4)5/h6-12,19-21,29H,13H2,1-5H3,(H,28,32)/t19-,20+,21-,25+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@H](C[C@@H]([C@@H]3COC2=O)O[Si](C)(C)C(C)(C)C)I
InChI: InChI=1S/C20H30INO5SSi/c1-13-7-9-14(10-8-13)28(24,25)22-18-15(12-26-19(22)23)17(11-16(18)21)27-29(5,6)20(2,3)4/h7-10,15-18H,11-12H2,1-6H3/t15-,16-,17-,18-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)NC6=CC(=C(C=C6)Cl)[N+](=O)[O-]
InChI: InChI=1S/C28H21ClN4O5/c29-20-11-10-18(14-21(20)33(37)38)30-26(34)25-23-22(24-19-9-5-4-8-17(19)12-13-31(24)25)27(35)32(28(23)36)15-16-6-2-1-3-7-16/h1-14,22-25H,15H2,(H,30,34)/t22-,23-,24-,25+/m1/s1
SMILES: CC(C)[C@H](C(=O)OCC(=O)C1=CC=C(C=C1)OC)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C23H27NO6/c1-12(2)20(23(28)30-11-17(25)13-6-8-16(29-3)9-7-13)24-21(26)18-14-4-5-15(10-14)19(18)22(24)27/h6-9,12,14-15,18-20H,4-5,10-11H2,1-3H3/t14-,15+,18-,19-,20+/m0/s1
SMILES: CC1=C(C(CCC1)(C)C)[C@@H]2CC=C(CN2[C@@H]3[C@@H](CC4=CC=CC=C34)O)C(=O)OC
InChI: InChI=1S/C25H33NO3/c1-16-8-7-13-25(2,3)22(16)20-12-11-18(24(28)29-4)15-26(20)23-19-10-6-5-9-17(19)14-21(23)27/h5-6,9-11,20-21,23,27H,7-8,12-15H2,1-4H3/t20-,21+,23-/m0/s1
SMILES: C[C@H]1CC(=O)C/C(=C\C[C@@H]2CCC3=C(C2(C)C)C(=O)[C@@H]1[C@H]3O)/C
InChI: InChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h5,12-13,16,18,22H,6-10H2,1-4H3/b11-5-/t12-,13+,16-,18-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O5/c1-12-8-7-9-13(2)18(12)23-19(25)15(4)29-22(28)14(3)24-20(26)16-10-5-6-11-17(16)21(24)27/h5-9,14-17H,10-11H2,1-4H3,(H,23,25)/t14-,15-,16-,17-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC6=CC=CC(=N6)C)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C47H60N4O10/c1-5-23-50(46(54)57-7-3)43-29-41(49-60-30-33-17-19-36(20-18-33)51(55)56)39-27-34(14-8-10-24-52)38(16-9-11-25-53)44-40-28-37(58-31-35-15-12-13-32(4)48-35)21-22-42(40)61-47(43,45(39)44)59-26-6-2/h6,12-13,15,17-22,27-28,34,38,43-45,52-53H,2,5,7-11,14,16,23-26,29-31H2,1,3-4H3/t34-,38+,43-,44+,45+,47+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N3C=NC=N3)CO)O
InChI: InChI=1S/C11H13N5O4/c17-4-8-7(18)3-10(20-8)15-2-1-9(14-11(15)19)16-6-12-5-13-16/h1-2,5-8,10,17-18H,3-4H2/t7-,8+,10+/m0/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=C(C=C(C=C3C)C)C
InChI: InChI=1S/C21H22N2O2/c1-12-7-14(3)20(15(4)8-12)23-21(24)16(11-22)10-17-5-6-19(25-17)18-9-13(18)2/h5-8,10,13,18H,9H2,1-4H3,(H,23,24)/b16-10+/t13-,18+/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=C(C(=CC=C5)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)Cl
InChI: InChI=1S/C27H20Cl3FN2O5/c1-32-24(37)26(29)11-17-14(20(27(26,30)25(32)38)16-3-2-4-18(31)21(16)34)9-10-15-19(17)23(36)33(22(15)35)13-7-5-12(28)6-8-13/h2-9,15,17,19-20,34H,10-11H2,1H3/t15-,17+,19-,20+,26+,27-/m0/s1
SMILES: CCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N=C(C3=CC=C(C=C3)F)N)N=C(N)NC4=CC=CC(=C4)C(F)(F)F)CO
InChI: InChI=1S/C38H54F4N6O8/c1-2-3-4-5-6-7-8-9-13-29(51)47-30-27(19-49)54-21-26(46-37(44)45-25-12-10-11-23(18-25)38(40,41)42)34(30)56-36-31(33(53)32(52)28(20-50)55-36)48-35(43)22-14-16-24(39)17-15-22/h10-12,14-18,26-28,30-34,36,49-50,52-53H,2-9,13,19-21H2,1H3,(H2,43,48)(H,47,51)(H3,44,45,46)/t26-,27+,28+,30-,31+,32+,33+,34+,36-/m0/s1
SMILES: CC(C)(C)ON=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=CC8=C(C=C7)OCO8)C(=O)OCCC=C
InChI: InChI=1S/C54H64N2O10/c1-6-8-28-60-52(59)56(34-36-19-23-47-48(29-36)62-35-61-47)49-33-45(55-66-53(3,4)5)43-31-39(17-11-13-25-57)42(18-12-14-26-58)50-44-32-41(64-40-21-20-37-15-9-10-16-38(37)30-40)22-24-46(44)65-54(49,51(43)50)63-27-7-2/h6-7,9-10,15-16,19-24,29-32,39,42,49-51,57-58H,1-2,8,11-14,17-18,25-28,33-35H2,3-5H3/t39-,42+,49-,50+,51+,54+/m0/s1
SMILES: CCCC(=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OC)O)O)O)O
InChI: InChI=1S/C11H20O7/c1-3-4-5(12)18-11-9(16)7(14)6(13)8(15)10(11)17-2/h6-11,13-16H,3-4H2,1-2H3/t6-,7-,8+,9+,10-,11+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC[NH+]4CCOCC4)N=C(S3)NC(=O)C5=CC=CO5)(C)CO)O
InChI: InChI=1S/C27H38N4O6S/c1-26-6-5-21(33)27(2,16-32)20(26)15-19-23(29-25(38-19)30-24(35)18-4-3-11-37-18)17(26)14-22(34)28-7-8-31-9-12-36-13-10-31/h3-4,11,17,20-21,32-33H,5-10,12-16H2,1-2H3,(H,28,34)(H,29,30,35)/p+1/t17-,20+,21-,26+,27+/m1/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC3=C(C=C2)OCO3)C(=O)NC4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C20H16F3N3O4/c1-10-16(18(27)25-13-5-3-2-4-12(13)20(21,22)23)17(26-19(28)24-10)11-6-7-14-15(8-11)30-9-29-14/h2-8,16-17H,1,9H2,(H,25,27)(H2,24,26,28)/t16-,17+/m1/s1
SMILES: CC1=CC(=S)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C10H14N2O5S/c1-4-2-6(18)11-10(16)12(4)9-8(15)7(14)5(3-13)17-9/h2,5,7-9,13-15H,3H2,1H3,(H,11,16,18)/t5-,7-,8-,9-/m1/s1
SMILES: CC(C)[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=NC=C3
InChI: InChI=1S/C20H20N6/c1-13(2)26-8-5-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-26)14-3-6-25-7-4-14/h3-7,13,16-18,24H,8,10H2,1-2H3/p+1/t16?,17-,18-/m1/s1
SMILES: CCOC(=O)C1(C[C@H]2C[C@H]3C=CC(=O)[C@@]2(C1)O3)C(=O)OCC
InChI: InChI=1S/C16H20O6/c1-3-20-13(18)15(14(19)21-4-2)8-10-7-11-5-6-12(17)16(10,9-15)22-11/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11-,16+/m1/s1
SMILES: C[C@@H]1CC(=O)N(C2=CCC3(C[C@@]12C)OCCO3)[C@H](C)C4=CC=CC=C4
InChI: InChI=1S/C21H27NO3/c1-15-13-19(23)22(16(2)17-7-5-4-6-8-17)18-9-10-21(14-20(15,18)3)24-11-12-25-21/h4-9,15-16H,10-14H2,1-3H3/t15-,16-,20+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)OC
InChI: InChI=1S/C17H28N2O7Si/c1-17(2,3)27(5,6)23-9-10-12-13(26-16(22-4)25-12)14(24-10)19-8-7-11(20)18-15(19)21/h7-8,10,12-14,16H,9H2,1-6H3,(H,18,20,21)/t10-,12-,13-,14-,16?/m1/s1