EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)[Si](C)(C)OCCCCN1[C@@H]([C@@H](C2=CC(=C(C=C2C1=O)OC)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C29H39NO8Si/c1-29(2,3)39(6,7)38-13-9-8-12-30-26(18-10-11-21-24(14-18)37-17-36-21)25(28(32)33)19-15-22(34-4)23(35-5)16-20(19)27(30)31/h10-11,14-16,25-26H,8-9,12-13,17H2,1-7H3,(H,32,33)/t25-,26-/m1/s1
SMILES: CC1(OC[C@@H]([C@H](O1)C[NH+]2C[C@H]([C@@H]([C@H]2CO)O)O)OS(=O)(=O)[O-])C
InChI: InChI=1S/C12H23NO9S/c1-12(2)20-6-10(22-23(17,18)19)9(21-12)4-13-3-8(15)11(16)7(13)5-14/h7-11,14-16H,3-6H2,1-2H3,(H,17,18,19)/t7-,8-,9-,10+,11-/m1/s1
SMILES: C[S+](C)[C@H]1C[C@@H]([C@H](C[C@@H]1Br)C2=CC=CC=C2)C(=O)O
InChI: InChI=1S/C15H19BrO2S/c1-19(2)14-9-12(15(17)18)11(8-13(14)16)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/p+1/t11-,12+,13+,14+/m1/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2C([C@H]([C@@H](O2)CO)O)(F)F)Br
InChI: InChI=1S/C9H9BrF2N2O5/c10-3-1-14(8(18)13-6(3)17)7-9(11,12)5(16)4(2-15)19-7/h1,4-5,7,15-16H,2H2,(H,13,17,18)/t4-,5-,7+/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC=CC=C34)C(=O)OC)C5=CC=C(C=C5)Br
InChI: InChI=1S/C27H29BrO3/c1-16(29)23-13-14-24-21-12-7-17-5-3-4-6-20(17)25(21)22(26(30)31-2)15-27(23,24)18-8-10-19(28)11-9-18/h3-6,8-11,21-25H,7,12-15H2,1-2H3/t21-,22+,23+,24-,25+,27-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@]23C(=O)OC(=N3)C4=CC=CC=C4
InChI: InChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)15-11-18(15)17(20)21-16(19-18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3/t15-,18+/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C[C@@H]([C@H]([C@H]([C@@H]2C(=O)OC)O)O)O)OC
InChI: InChI=1S/C16H22O7/c1-21-11-5-4-8(6-12(11)22-2)9-7-10(17)14(18)15(19)13(9)16(20)23-3/h4-6,9-10,13-15,17-19H,7H2,1-3H3/t9-,10+,13-,14-,15+/m1/s1
SMILES: CCSC(=O)O/N=C/C1=CC=C(C=C1)[C@H]2C[C@]3([C@@H](CC[C@]3(C#CCO)OC)[C@H]4C2=C5CCC(=O)C=C5CC4)C
InChI: InChI=1S/C32H37NO5S/c1-4-39-30(36)38-33-20-21-6-8-22(9-7-21)27-19-31(2)28(14-16-32(31,37-3)15-5-17-34)26-12-10-23-18-24(35)11-13-25(23)29(26)27/h6-9,18,20,26-28,34H,4,10-14,16-17,19H2,1-3H3/b33-20+/t26-,27+,28-,31-,32-/m0/s1
SMILES: CC(=O)OC[C@H]([C@@]1(CC[C@H]2[C@H](O1)CC[C@](O2)(C)[C@H](CCC=C)OS(=O)(=O)C)C)OS(=O)(=O)C
InChI: InChI=1S/C21H36O10S2/c1-7-8-9-18(30-32(5,23)24)20(3)12-10-17-16(28-20)11-13-21(4,29-17)19(14-27-15(2)22)31-33(6,25)26/h7,16-19H,1,8-14H2,2-6H3/t16-,17+,18-,19+,20+,21-/m0/s1
SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5[C@H]([C@H]7[C@]4([C@@H]2OC(=O)C)O7)O)COC6=O)C
InChI: InChI=1S/C22H26O8/c1-8(2)20-15(28-20)16-22(30-16)19(4)6-5-10-11(7-26-17(10)25)12(19)13(24)14-21(22,29-14)18(20)27-9(3)23/h8,12-16,18,24H,5-7H2,1-4H3/t12-,13-,14+,15+,16+,18-,19+,20+,21-,22-/m1/s1
SMILES: CN(C)C1=NC2=CC=CC=C2C(=C1)CC3=CC=C(C=C3)C(=O)N[C@@H]4C[C@@]5(CCCO5)C[C@@H]4C(=O)NO
InChI: InChI=1S/C28H32N4O4/c1-32(2)25-15-20(21-6-3-4-7-23(21)29-25)14-18-8-10-19(11-9-18)26(33)30-24-17-28(12-5-13-36-28)16-22(24)27(34)31-35/h3-4,6-11,15,22,24,35H,5,12-14,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,28+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C(C=CC(=C23)C(=O)O)Cl)C4=CC=CC=N4
InChI: InChI=1S/C18H15ClN2O2/c19-13-8-7-12(18(22)23)15-10-4-3-5-11(10)16(21-17(13)15)14-6-1-2-9-20-14/h1-4,6-11,16,21H,5H2,(H,22,23)/t10-,11+,16+/m1/s1
SMILES: CCCCCCCCC(=O)O[C@@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI: InChI=1S/C24H30O7/c1-2-3-4-5-6-7-8-23(29)30-22-14-17-19(27)12-16(25)13-21(17)31-24(22)15-9-10-18(26)20(28)11-15/h9-13,22,24-28H,2-8,14H2,1H3/t22-,24-/m1/s1
SMILES: C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)/C(=C/C(=O)OCCC[N@@+]4(CCC5=CC(=C(C=C5[C@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)/Cl.[Cl-].[Cl-]
InChI: InChI=1S/C54H71ClN2O15.2ClH/c1-56(20-17-35-28-46(66-9)52(69-12)53(70-13)48(35)39(56)24-33-25-42(62-5)50(67-10)43(26-33)63-6)18-14-23-72-54(59)38(55)32-47(58)71-22-15-19-57(2)21-16-34-27-40(60-3)41(61-4)31-37(34)49(57)36-29-44(64-7)51(68-11)45(30-36)65-8;;/h25-32,39,49H,14-24H2,1-13H3;2*1H/q+2;;/p-2/b38-32-;;/t39-,49+,56-,57+;;/m0../s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC(=O)C3=CC(=NC4=CC=CC=C43)Cl
InChI: InChI=1S/C21H23ClN2O3/c22-19-12-16(15-8-2-3-9-17(15)23-19)21(26)27-13-20(25)24-11-5-7-14-6-1-4-10-18(14)24/h2-3,8-9,12,14,18H,1,4-7,10-11,13H2/t14-,18-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](C(=O)[O-])N)OP(=O)([O-])[O-])O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O.[Na+].[Na+].[Na+]
InChI: InChI=1S/C20H36NO20P.3Na/c21-5(17(30)31)3-35-20-16(41-42(32,33)34)10(25)8(4-36-20)39-18-14(29)12(27)15(7(2-23)38-18)40-19-13(28)11(26)9(24)6(1-22)37-19;;;/h5-16,18-20,22-29H,1-4,21H2,(H,30,31)(H2,32,33,34);;;/q;3*+1/p-3/t5-,6+,7+,8+,9-,10-,11-,12+,13+,14+,15-,16+,18-,19-,20+;;;/m0.../s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)C(C#C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H29NO2Si/c1-8-16(15-12-10-9-11-13-15)18-17(19(22)21-18)14(2)23-24(6,7)20(3,4)5/h1,9-14,16-18H,2-7H3,(H,21,22)/t14-,16?,17-,18-/m1/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C24H18Cl2N2O3/c25-16-11-12-18(19(26)13-16)21-20-22(31-28(21)17-9-5-2-6-10-17)24(30)27(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21-,22-/m1/s1
SMILES: CCCCOP(=S)(OCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OP(=S)(OCCCC)OCCCC)O)OC2[C@H](O[C@H]([C@@H]2OP(=S)(OCCCC)OCCCC)N3C=NC4=C(N=CN=C43)N)CO)CO
InChI: InChI=1S/C40H74N5O15P3S3/c1-7-13-19-49-61(64,50-20-14-8-2)58-34-30(26-47)56-40(32(48)35(34)59-62(65,51-21-15-9-3)52-22-16-10-4)57-33-29(25-46)55-39(45-28-44-31-37(41)42-27-43-38(31)45)36(33)60-63(66,53-23-17-11-5)54-24-18-12-6/h27-30,32-36,39-40,46-48H,7-26H2,1-6H3,(H2,41,42,43)/t29-,30-,32-,33?,34-,35-,36-,39-,40-/m1/s1
SMILES: CCOC(=O)CC1=NN=C(N1C2CCCCC2)SCC(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C21H34N4O3S/c1-3-28-20(27)13-18-23-24-21(25(18)16-10-5-4-6-11-16)29-14-19(26)22-17-12-8-7-9-15(17)2/h15-17H,3-14H2,1-2H3,(H,22,26)/t15-,17-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=NC=C4
InChI: InChI=1S/C22H25N3O2/c26-21(17-11-13-23-14-12-17)24-19-9-7-18(8-10-19)22(27)25-15-3-5-16-4-1-2-6-20(16)25/h7-14,16,20H,1-6,15H2,(H,24,26)/t16-,20+/m1/s1
SMILES: C/C=C\[C@H]1[C@@H](CC[C@@H]2[C@@H]1CC[C@@H](C2)OCOCC3=CC=CC=C3)/C=C/OCC4=CC=CC=C4
InChI: InChI=1S/C30H38O3/c1-2-9-29-26(18-19-31-21-24-10-5-3-6-11-24)14-15-27-20-28(16-17-30(27)29)33-23-32-22-25-12-7-4-8-13-25/h2-13,18-19,26-30H,14-17,20-23H2,1H3/b9-2-,19-18+/t26-,27-,28-,29-,30-/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)C)CSC4=NC=CN4C
InChI: InChI=1S/C25H29N3O4S/c1-16-22(15-33-25-26-11-12-28(25)3)31-24(20-5-4-6-21(13-20)27-17(2)30)32-23(16)19-9-7-18(14-29)8-10-19/h4-13,16,22-24,29H,14-15H2,1-3H3,(H,27,30)/t16-,22+,23+,24+/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OCC2=CC=CC=C2
InChI: InChI=1S/C19H24O7/c1-12(20)24-17-10-9-16(23-11-15-7-5-4-6-8-15)18(25-13(2)21)19(17)26-14(3)22/h4-8,16-19H,9-11H2,1-3H3/t16-,17-,18+,19-/m1/s1
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)C4=CC=CC=C4)O
InChI: InChI=1S/C20H22O5/c1-22-20-17(21)16(13-8-4-2-5-9-13)18-15(24-20)12-23-19(25-18)14-10-6-3-7-11-14/h2-11,15-21H,12H2,1H3/t15-,16+,17+,18-,19-,20+/m1/s1
SMILES: C[C@@H](C[C@H](COCC1=CC=CC=C1)O)C(/C=C/[C@]2([C@@H](CC[C@H](O2)COCC3=CC=C(C=C3)OC)O)C)O
InChI: InChI=1S/C30H42O7/c1-22(17-25(31)20-35-18-23-7-5-4-6-8-23)28(32)15-16-30(2)29(33)14-13-27(37-30)21-36-19-24-9-11-26(34-3)12-10-24/h4-12,15-16,22,25,27-29,31-33H,13-14,17-21H2,1-3H3/b16-15+/t22-,25+,27-,28?,29+,30-/m0/s1
SMILES: COC1=CC=C(C=C1)CNC(=O)[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3
InChI: InChI=1S/C16H19NO5/c1-21-10-4-2-9(3-5-10)8-17-15(18)13-11-6-7-12(22-11)14(13)16(19)20/h2-5,11-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+,14+/m1/s1
SMILES: CC[C@H](C)C(=O)OC1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)O)C)O)C
InChI: InChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3/t14-,18-,19-,20?,22-,23-,24-,27-/m0/s1
SMILES: CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC)O
InChI: InChI=1S/C30H44O10/c1-16-23(33)25(37-3)24(34)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16?,18-,19+,20?,21?,23+,24?,25?,26-,27+,28-,29-,30-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C)CSC5=CC=CC=C5OC
InChI: InChI=1S/C35H37NO5S/c1-23-32(22-42-33-13-5-4-12-31(33)39-3)40-35(41-34(23)27-16-14-25(21-37)15-17-27)30-11-7-10-29(19-30)28-9-6-8-26(18-28)20-36-24(2)38/h4-19,23,32,34-35,37H,20-22H2,1-3H3,(H,36,38)/t23-,32+,34+,35+/m0/s1
SMILES: CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=C(C(=CC=C3)OC)O)(C)C(=O)[O-]
InChI: InChI=1S/C18H22N2O6/c1-8(2)20-15(22)11-12(16(20)23)18(3,17(24)25)19-13(11)9-6-5-7-10(26-4)14(9)21/h5-8,11-13,19,21H,1-4H3,(H,24,25)/t11-,12+,13+,18-/m1/s1
SMILES: C1=CC=C(C=C1)NC(=S)N[C@@H](CO)[C@H]2[C@H]([C@H]([C@H](O2)O)O)O
InChI: InChI=1S/C13H18N2O5S/c16-6-8(11-9(17)10(18)12(19)20-11)15-13(21)14-7-4-2-1-3-5-7/h1-5,8-12,16-19H,6H2,(H2,14,15,21)/t8-,9-,10+,11-,12-/m0/s1
SMILES: CN1C2=C([C@H]([C@@H]3C(=N2)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)O)C(=O)N(C1=O)C
InChI: InChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3/t15-,16+/m0/s1
SMILES: C[C@]12[C@@H]([C@@H](C3=CC=CC=C3O1)NC(=S)N2)C(=O)OC
InChI: InChI=1S/C13H14N2O3S/c1-13-9(11(16)17-2)10(14-12(19)15-13)7-5-3-4-6-8(7)18-13/h3-6,9-10H,1-2H3,(H2,14,15,19)/t9-,10+,13+/m0/s1
SMILES: C[C@@]1([C@H](O1)COC2=CC3=C(C=C2)C=CC(=O)O3)C[C@@H]4CC(=C)C(=O)O4
InChI: InChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16+,19-/m0/s1
SMILES: C1CN(CC1C2=CC=NC=C2)C3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)NCC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C33H35N7O4/c41-19-26-28(42)29(43)32(44-26)40-20-36-27-30(35-17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)37-33(38-31(27)40)39-16-13-24(18-39)21-11-14-34-15-12-21/h1-12,14-15,20,24-26,28-29,32,41-43H,13,16-19H2,(H,35,37,38)/t24?,26-,28-,29-,32-/m1/s1
SMILES: CCCCN1[C@@H]([C@H](CCC1=O)C(=O)OCC(=O)NCCOC)C2=CC=C(C=C2)OC
InChI: InChI=1S/C22H32N2O6/c1-4-5-13-24-20(26)11-10-18(21(24)16-6-8-17(29-3)9-7-16)22(27)30-15-19(25)23-12-14-28-2/h6-9,18,21H,4-5,10-15H2,1-3H3,(H,23,25)/t18-,21+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)SC3CCN4C=C[N+](=C4C3)C)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])O
InChI: InChI=1S/C23H25N4O6S2/c1-13(28)18-20(29)26-19(22(30)33-12-14-3-5-15(6-4-14)27(31)32)23(35-21(18)26)34-16-7-8-25-10-9-24(2)17(25)11-16/h3-6,9-10,13,16,18,21,28H,7-8,11-12H2,1-2H3/q+1/t13-,16?,18+,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CCNS(=O)(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-]
InChI: InChI=1S/C17H25N3O6S/c1-12-5-3-4-6-14(12)19-17(21)9-10-18-27(24,25)13-7-8-16(26-2)15(11-13)20(22)23/h7-8,11-12,14,18H,3-6,9-10H2,1-2H3,(H,19,21)/t12-,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)N2CCN(CC2)CC(=O)NC3=C(C=CC=C3C)C
InChI: InChI=1S/C22H34N4OS/c1-16-7-4-5-10-19(16)23-22(28)26-13-11-25(12-14-26)15-20(27)24-21-17(2)8-6-9-18(21)3/h6,8-9,16,19H,4-5,7,10-15H2,1-3H3,(H,23,28)(H,24,27)/t16-,19+/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(C)C(=O)OC)OCC=C
InChI: InChI=1S/C50H72N4O11/c1-5-7-8-9-10-11-12-13-14-17-28-51-48(57)64-39-26-27-44-42(33-39)46-40(21-16-19-30-56)37(20-15-18-29-55)32-41-43(52-63-35-36-22-24-38(25-23-36)54(59)60)34-45(53(3)49(58)61-4)50(65-44,47(41)46)62-31-6-2/h6,22-27,32-33,37,40,45-47,55-56H,2,5,7-21,28-31,34-35H2,1,3-4H3,(H,51,57)/t37-,40+,45-,46+,47+,50+/m0/s1
SMILES: CCN(CC)C1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO[Si](C)(C)C(C)(C)C)OP(=O)(OCC)OCC
InChI: InChI=1S/C24H44N5O6PSi/c1-10-28(11-2)22-21-23(26-16-25-22)29(17-27-21)20-14-18(35-36(30,31-12-3)32-13-4)19(34-20)15-33-37(8,9)24(5,6)7/h16-20H,10-15H2,1-9H3/t18-,19+,20+/m0/s1
SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3C[C@@H]4[C@H](C3)C4NC(=O)COCC5=CC=CC=C5)F
InChI: InChI=1S/C26H29FN4O5/c1-16(32)28-10-19-11-31(26(34)36-19)18-7-8-23(22(27)9-18)30-12-20-21(13-30)25(20)29-24(33)15-35-14-17-5-3-2-4-6-17/h2-9,19-21,25H,10-15H2,1H3,(H,28,32)(H,29,33)/t19-,20-,21+,25?/m0/s1
SMILES: CCC1=NC2=CC=CC=C2C(=O)N1N3[C@H]([C@@H]3C(=O)N4[C@H]5C[C@H]6CC[C@@]5(C6(C)C)CS4(=O)=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI: InChI=1S/C33H45N5O8S/c1-8-25-34-21-12-10-9-11-20(21)27(39)37(25)36-23(14-13-22(29(41)45-7)35-30(42)46-31(2,3)4)26(36)28(40)38-24-17-19-15-16-33(24,32(19,5)6)18-47(38,43)44/h9-12,19,22-24,26H,8,13-18H2,1-7H3,(H,35,42)/t19-,22+,23+,24+,26-,33-,36?/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)[C@@H]3[C@@H]([C@@H]([C@H]([C@@H]4N3C(=O)[C@@H]4OC)O)C5=CC=CC=C5)O)C
InChI: InChI=1S/C24H33NO8/c1-23(2)30-11-13(31-23)19-20(33-24(3,4)32-19)15-17(26)14(12-9-7-6-8-10-12)18(27)16-21(29-5)22(28)25(15)16/h6-10,13-21,26-27H,11H2,1-5H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m1/s1
SMILES: CC(=O)C1=C(C[C@H]2[C@@H]1C2(C)C)NC(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C17H18FNO2/c1-9(20)14-13(8-12-15(14)17(12,2)3)19-16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)/t12-,15-/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCC(CC2)N3CCCCC3)C4=COC5=CC=CC=C5C4=O)CCOCCOCCO
InChI: InChI=1S/C33H46N2O8/c1-2-41-33-25(12-18-39-20-21-40-19-17-36)27(28-23-42-29-9-5-4-8-26(29)31(28)37)22-30(43-33)32(38)35-15-10-24(11-16-35)34-13-6-3-7-14-34/h4-5,8-9,22-25,27,33,36H,2-3,6-7,10-21H2,1H3/t25-,27+,33-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CCNC(=O)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C20H27ClN2O4/c1-13-4-3-5-17(14(13)2)23-18(24)12-27-19(25)10-11-22-20(26)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,26)(H,23,24)/t13-,14-,17+/m1/s1
SMILES: CN1CCC2=CC(=C(C(=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)Br)N)Cl
InChI: InChI=1S/C19H20BrClN2/c1-23-9-8-12-10-14(21)19(22)18(20)16(12)17-13-5-3-2-4-11(13)6-7-15(17)23/h2-5,10,15,17H,6-9,22H2,1H3/t15-,17-/m0/s1
SMILES: C1[C@@H]([C@@H](C2=CC=CC=C21)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
InChI: InChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)25-16(28)26-15-13-4-2-1-3-9(13)5-14(15)27/h1-4,6-8,14-15,27H,5H2,(H2,25,26,28)/t14-,15+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](C([C@@H]3N2C4=C(C=C3)C=C(C=C4)Cl)(C#N)C#N)C5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C30H24ClN3O3/c1-18-4-6-19(7-5-18)29(35)28-27(21-8-12-24(36-2)25(15-21)37-3)30(16-32,17-33)26-13-9-20-14-22(31)10-11-23(20)34(26)28/h4-15,26-28H,1-3H3/t26-,27-,28+/m1/s1
SMILES: CC(C)[Si](C#C/C=C\[C@@H]1[C@@H]2CCC[C@]13CCC[C@H](N3O2)C/C=C\I)(C(C)C)C(C)C
InChI: InChI=1S/C26H42INOSi/c1-20(2)30(21(3)4,22(5)6)19-8-7-14-24-25-15-10-17-26(24)16-9-12-23(13-11-18-27)28(26)29-25/h7,11,14,18,20-25H,9-10,12-13,15-17H2,1-6H3/b14-7-,18-11-/t23-,24+,25-,26+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4O)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=CC=C8)[N+](=O)[O-]
InChI: InChI=1S/C38H28ClFN4O7/c39-21-10-8-20(9-11-21)38-30(35(47)43(37(38)49)41-23-14-12-22(40)13-15-23)19-29-26(33(38)27-6-1-2-7-31(27)45)16-17-28-32(29)36(48)42(34(28)46)24-4-3-5-25(18-24)44(50)51/h1-16,18,28-30,32-33,41,45H,17,19H2/t28-,29+,30-,32-,33+,38+/m0/s1
SMILES: COC(=O)[C@@H]1C[C@]2([C@@H](N1C(=O)OC)N(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C20H20N2O7S/c1-28-17(23)16-12-20(25)14-10-6-7-11-15(14)22(18(20)21(16)19(24)29-2)30(26,27)13-8-4-3-5-9-13/h3-11,16,18,25H,12H2,1-2H3/t16-,18-,20-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)COC2=CC=CC=C2C(=O)N
InChI: InChI=1S/C18H26N4O3S/c1-11-6-5-8-14(12(11)2)20-18(26)22-21-16(23)10-25-15-9-4-3-7-13(15)17(19)24/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H2,19,24)(H,21,23)(H2,20,22,26)/t11-,12+,14+/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)C3=C(N(C(=C3)C)C)C
InChI: InChI=1S/C18H25N3O3/c1-11-7-5-6-8-18(11)16(23)21(17(24)19-18)10-15(22)14-9-12(2)20(4)13(14)3/h9,11H,5-8,10H2,1-4H3,(H,19,24)/t11-,18-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N3C=NC=N3)/C=C/Br)CO)O
InChI: InChI=1S/C13H14BrN5O4/c14-2-1-8-4-18(11-3-9(21)10(5-20)23-11)13(22)17-12(8)19-7-15-6-16-19/h1-2,4,6-7,9-11,20-21H,3,5H2/b2-1+/t9-,10+,11+/m0/s1
SMILES: CC1=C(C(=CC=C1)C)OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C19H23NO4/c1-12-6-5-7-13(2)17(12)24-16(21)10-11-20-18(22)14-8-3-4-9-15(14)19(20)23/h5-7,14-15H,3-4,8-11H2,1-2H3/t14-,15-/m1/s1
SMILES: CC1([C@H]([C@@H]1C(=O)N/N=C\C2=CC3=C(C=C2)OCO3)C=C(Cl)Cl)C
InChI: InChI=1S/C16H16Cl2N2O3/c1-16(2)10(6-13(17)18)14(16)15(21)20-19-7-9-3-4-11-12(5-9)23-8-22-11/h3-7,10,14H,8H2,1-2H3,(H,20,21)/b19-7-/t10-,14+/m0/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O)Cl)O
InChI: InChI=1S/C30H21BrClNO8/c1-41-22-9-13(8-20(32)27(22)36)23-15-5-6-16-24(17(15)10-18-25(23)21(34)11-19(31)26(18)35)29(38)33(28(16)37)14-4-2-3-12(7-14)30(39)40/h2-5,7-9,11,16-17,23-24,36H,6,10H2,1H3,(H,39,40)/t16-,17+,23-,24-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)NCC3=CC=CC=C3C[NH+]4CCOCC4
InChI: InChI=1S/C21H30N2O2/c24-21(13-20-12-16-5-6-17(20)11-16)22-14-18-3-1-2-4-19(18)15-23-7-9-25-10-8-23/h1-4,16-17,20H,5-15H2,(H,22,24)/p+1/t16-,17+,20-/m0/s1
SMILES: C[C@H]1[C@H](OC2=CC=CC=C2O1)C(=O)NC3=C(C=C(C=C3)C)C
InChI: InChI=1S/C18H19NO3/c1-11-8-9-14(12(2)10-11)19-18(20)17-13(3)21-15-6-4-5-7-16(15)22-17/h4-10,13,17H,1-3H3,(H,19,20)/t13-,17-/m0/s1
SMILES: COC(=O)[C@H]1CN(C(=O)C[C@H]1C2=CC=C(C=C2)F)CC3=CC=CC=C3
InChI: InChI=1S/C20H20FNO3/c1-25-20(24)18-13-22(12-14-5-3-2-4-6-14)19(23)11-17(18)15-7-9-16(21)10-8-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
SMILES: CC1=CS[C@@H]2[C@H](C(=O)N2C1(C(=O)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)OC)OC
InChI: InChI=1S/C24H23NO6S/c1-15-14-32-22-19(30-3)21(27)25(22)24(15,20(26)17-7-5-4-6-8-17)23(28)31-13-16-9-11-18(29-2)12-10-16/h4-12,14,19,22H,13H2,1-3H3/t19-,22+,24?/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@]2(C1)O[C@H]([C@@H](C(=O)O2)[C@H](C3=CC=CC=C3)O)CCC4=CC=CC=C4)C(C)C
InChI: InChI=1S/C28H36O4/c1-19(2)23-16-14-20(3)18-28(23)31-24(17-15-21-10-6-4-7-11-21)25(27(30)32-28)26(29)22-12-8-5-9-13-22/h4-13,19-20,23-26,29H,14-18H2,1-3H3/t20-,23+,24+,25-,26+,28+/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)CO)C[C@H]2[C@H]([C@H]([C@@H]([C@H](N2)CO)O)O)O)O)O
InChI: InChI=1S/C14H27NO9/c1-23-14-13(22)9(18)5(8(4-17)24-14)2-6-10(19)12(21)11(20)7(3-16)15-6/h5-22H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11+,12+,13-,14-/m0/s1
SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C(=O)OC1=O)COC(=O)C)C)C)(C)C)OC(=O)C)C
InChI: InChI=1S/C34H50O7/c1-19(2)26-27-22-10-11-24-31(7)14-13-25(40-21(4)36)30(5,6)23(31)12-15-33(24,9)32(22,8)16-17-34(27,18-39-20(3)35)29(38)41-28(26)37/h19,22-25H,10-18H2,1-9H3/t22-,23+,24-,25+,31+,32-,33-,34+/m1/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)OCOCC6=CC=CC=C6[N+](=O)[O-])O
InChI: InChI=1S/C38H38N4O10/c1-47-29-16-12-27(13-17-29)38(26-9-4-3-5-10-26,28-14-18-30(48-2)19-15-28)51-23-32-34(43)35(36(52-32)41-21-20-33(39)40-37(41)44)50-24-49-22-25-8-6-7-11-31(25)42(45)46/h3-21,32,34-36,43H,22-24H2,1-2H3,(H2,39,40,44)/t32-,34-,35-,36-/m1/s1
SMILES: CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H]([C@]3(C2CC(C4=CC(=O)C=CC43C)(F)F)F)O)C)O)C
InChI: InChI=1S/C24H29F3O6/c1-12(28)33-11-19(32)22(4)17(30)8-14-15-9-23(25,26)16-7-13(29)5-6-20(16,2)24(15,27)18(31)10-21(14,22)3/h5-7,14-15,17-18,30-31H,8-11H2,1-4H3/t14-,15?,17+,18-,20?,21?,22+,24-/m0/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(O5)CO)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)Cl
InChI: InChI=1S/C33H25Cl2N3O7/c1-37-30(42)32(34)14-21-19(26(33(32,35)31(37)43)24-13-10-18(15-39)44-24)11-12-20-25(21)29(41)38(28(20)40)17-8-6-16(7-9-17)27-36-22-4-2-3-5-23(22)45-27/h2-11,13,20-21,25-26,39H,12,14-15H2,1H3/t20-,21+,25-,26+,32+,33-/m0/s1
SMILES: COCO[C@@H]1C=C[C@H]([C@@H]1OCOC)OCC#C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChI: InChI=1S/C12H18O5.6CO.2Co/c1-4-7-15-10-5-6-11(16-8-13-2)12(10)17-9-14-3;6*1-2;;/h1,5-6,10-12H,7-9H2,2-3H3;;;;;;;;/t10-,11-,12+;;;;;;;;/m1......../s1
SMILES: C[C@]12C[C@@H](C3C4=C(CC[C@]3(C1CC[C@@H]2O)C=C)C=C(C=C4)O)C5=CC=C(C=C5)OCCN6CCCCC6
InChI: InChI=1S/C33H43NO3/c1-3-33-16-15-24-21-25(35)9-12-27(24)31(33)28(22-32(2)29(33)13-14-30(32)36)23-7-10-26(11-8-23)37-20-19-34-17-5-4-6-18-34/h3,7-12,21,28-31,35-36H,1,4-6,13-20,22H2,2H3/t28-,29?,30+,31?,32+,33+/m1/s1
SMILES: C[C@H]1C[C@H](C2(C3=C4[C@]5(C[C@H]([C@@H](O4)[C@@H]([C@H]5/C=C/C1=O)O)C)OC3=O)SCCS2)C
InChI: InChI=1S/C21H26O5S2/c1-10-8-12(3)21(27-6-7-28-21)15-18-20(26-19(15)24)9-11(2)17(25-18)16(23)13(20)4-5-14(10)22/h4-5,10-13,16-17,23H,6-9H2,1-3H3/b5-4+/t10-,11+,12+,13+,16+,17+,20+/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)OCC=C)CSC4=NC=CC=N4
InChI: InChI=1S/C27H29N3O5S/c1-3-15-33-27(32)30-22-11-9-21(10-12-22)25-34-23(17-36-26-28-13-4-14-29-26)18(2)24(35-25)20-7-5-19(16-31)6-8-20/h3-14,18,23-25,31H,1,15-17H2,2H3,(H,30,32)/t18-,23+,24+,25+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=[N+](CN(N3C(=O)O2)CCCN4C=CC5=CC=CC=C54)[O-])[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)OC)C)C)C
InChI: InChI=1S/C43H65N5O10/c1-12-33-43(8)37-27(4)34(47(53)24-46(48(37)41(52)58-43)20-15-19-45-21-18-30-16-13-14-17-31(30)45)25(2)23-42(7,54-11)38(28(5)35(49)29(6)39(51)56-33)57-40-36(50)32(44(9)10)22-26(3)55-40/h13-14,16-18,21,25-29,32-33,36-38,40,50H,12,15,19-20,22-24H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42+,43-/m1/s1
SMILES: C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)OC(=O)COC(=O)C4=CC=C(C=C4)CN(C)C)O)(C)C)O)C)O)C=C
InChI: InChI=1S/C32H45NO9/c1-9-29(4)16-22(35)32(39)30(5)21(34)14-15-28(2,3)25(30)24(37)26(31(32,6)42-29)41-23(36)18-40-27(38)20-12-10-19(11-13-20)17-33(7)8/h9-13,21,24-26,34,37,39H,1,14-18H2,2-8H3/t21-,24-,25-,26-,29-,30-,31+,32-/m0/s1
SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C18H17NO5/c20-14(11-5-6-15-16(9-11)24-8-7-23-15)10-19-17(21)12-3-1-2-4-13(12)18(19)22/h1-2,5-6,9,12-13H,3-4,7-8,10H2/t12-,13-/m0/s1
SMILES: COC1=CC(=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)CC8=CC=CS8)OC)O
InChI: InChI=1S/C39H33ClFN3O7S/c1-50-30-16-24(45)17-31(51-2)33(30)34-26-13-14-27-32(37(48)43(35(27)46)19-25-4-3-15-52-25)28(26)18-29-36(47)44(42-23-11-9-22(41)10-12-23)38(49)39(29,34)20-5-7-21(40)8-6-20/h3-13,15-17,27-29,32,34,42,45H,14,18-19H2,1-2H3/t27-,28+,29-,32-,34+,39+/m0/s1
SMILES: COC1([C@@]2([C@H]([C@@]2(C(=N1)N)C#N)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)C#N)OC
InChI: InChI=1S/C15H12ClN5O4/c1-24-15(25-2)14(7-18)11(13(14,6-17)12(19)20-15)9-4-3-8(21(22)23)5-10(9)16/h3-5,11H,1-2H3,(H2,19,20)/t11-,13+,14+/m0/s1
SMILES: C1=CSC(=C1)CC(=O)OC[C@@H]2[C@H](C2(Cl)Cl)COC(=O)CC3=CC=CS3
InChI: InChI=1S/C17H16Cl2O4S2/c18-17(19)13(9-22-15(20)7-11-3-1-5-24-11)14(17)10-23-16(21)8-12-4-2-6-25-12/h1-6,13-14H,7-10H2/t13-,14-/m1/s1
SMILES: C1[C@@H]2[C@@H](C3=CC4=CC=CC=C4N=C3[C@H]1[C@@H](C5=CC6=CC=CC=C6N=C25)Br)Br
InChI: InChI=1S/C23H16Br2N2/c24-20-14-9-12-5-1-3-7-18(12)26-22(14)17-11-16(20)23-15(21(17)25)10-13-6-2-4-8-19(13)27-23/h1-10,16-17,20-21H,11H2/t16-,17-,20-,21-/m1/s1
SMILES: CC(=O)[C@]1(C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O)OC(=O)C
InChI: InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13-,14-,15+,16+,20-,21-,22+,23+,24+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)C
InChI: InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27-,29-,30+,31+,33+,34-/m1/s1
SMILES: CCO[C@@]12CC3=C([C@]4([C@@]15CCN([C@@H]2CC6=C5C(=C(C=C6)O)O4)CC7CCC7)C)NC8=CC=CC=C38
InChI: InChI=1S/C30H34N2O3/c1-3-34-30-16-21-20-9-4-5-10-22(20)31-27(21)28(2)29(30)13-14-32(17-18-7-6-8-18)24(30)15-19-11-12-23(33)26(35-28)25(19)29/h4-5,9-12,18,24,31,33H,3,6-8,13-17H2,1-2H3/t24-,28+,29+,30-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2C=C(N=N[C@H]2C3=CC=CS3)C4=C(C5=CC=CC=C5C4=O)O
InChI: InChI=1S/C23H16N2O2S/c26-22-15-9-4-5-10-16(15)23(27)20(22)18-13-17(14-7-2-1-3-8-14)21(25-24-18)19-11-6-12-28-19/h1-13,17,21,26H/t17-,21+/m0/s1