EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)CC[Se]C4=CC=CC=C4
InChI: InChI=1S/C19H23N3O5Se/c1-12-10-21(19(24)20-18(12)23)17-9-14-15(27-17)11-26-16(22(14)25)7-8-28-13-5-3-2-4-6-13/h2-6,10,14-17,25H,7-9,11H2,1H3,(H,20,23,24)/t14-,15-,16?,17-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@]4(C5=CC=CC=C5NC4=O)N[C@H]3C(C)C
InChI: InChI=1S/C23H23N3O3/c1-12(2)19-17-18(21(28)26(20(17)27)14-10-8-13(3)9-11-14)23(25-19)15-6-4-5-7-16(15)24-22(23)29/h4-12,17-19,25H,1-3H3,(H,24,29)/t17-,18-,19-,23-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4/C=N/OCC(=O)O)O)C)O
InChI: InChI=1S/C22H35NO5/c1-20-8-6-16(24)11-14(20)3-4-18-17(20)7-9-21(2)15(5-10-22(18,21)27)12-23-28-13-19(25)26/h12,14-18,24,27H,3-11,13H2,1-2H3,(H,25,26)/b23-12+/t14-,15-,16+,17+,18-,20+,21-,22+/m1/s1
SMILES: CC1=C(C2=CC=CC=C2N=C1)C(=O)N3CCC(CC3)N4CC[C@@H]([C@@H](C4)CO)CC5=CC(=C(C=C5)Cl)Cl
InChI: InChI=1S/C29H33Cl2N3O2/c1-19-16-32-27-5-3-2-4-24(27)28(19)29(36)33-12-9-23(10-13-33)34-11-8-21(22(17-34)18-35)14-20-6-7-25(30)26(31)15-20/h2-7,15-16,21-23,35H,8-14,17-18H2,1H3/t21-,22+/m1/s1
SMILES: C[N+]1(CC[C@@H]([C@@H](C1)O)O)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]
InChI: InChI=1S/C20H26N6O7S2/c1-26(4-3-11(27)12(28)6-26)5-9-7-34-18-14(17(30)25(18)15(9)19(31)32)23-16(29)13(24-33-2)10-8-35-20(21)22-10/h8,11-12,14,18,27-28H,3-7H2,1-2H3,(H3-,21,22,23,29,31,32)/b24-13-/t11-,12+,14+,18+,26?/m0/s1
SMILES: C1[C@@H]2C[C@H]([C@H]1C=C2)C[NH2+]CCNS(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H21ClN2O2S/c17-15-3-5-16(6-4-15)22(20,21)19-8-7-18-11-14-10-12-1-2-13(14)9-12/h1-6,12-14,18-19H,7-11H2/p+1/t12-,13+,14+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H20Cl3NO10/c1-6(20)25-4-9-11(27-7(2)21)12(28-8(3)22)10(13(23)29-9)19-14(24)26-5-15(16,17)18/h9-13,23H,4-5H2,1-3H3,(H,19,24)/t9-,10-,11-,12-,13?/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C18H27NO3S/c1-13-7-9-16(10-8-13)23(21,22)12-11-18(20)19-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,19,20)/t14-,15-,17+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI: InChI=1S/C23H27NO4/c1-17-10-8-9-15-20(17)24-21(25)16-28-22(26)23(27,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,20,27H,8-10,15-16H2,1H3,(H,24,25)/t17-,20-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C(F)(F)F)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C22H18F3N3O10/c1-11-18(38-20(30)13-4-8-15(9-5-13)28(34)35)16(26-21(31)22(23,24)25)10-17(36-11)37-19(29)12-2-6-14(7-3-12)27(32)33/h2-9,11,16-18H,10H2,1H3,(H,26,31)/t11-,16-,17+,18-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]2[C@H](NC3=CC=CC=C3NC2=C1)C4=CC=C(C=C4)C
InChI: InChI=1S/C21H22N2O/c1-13-7-9-15(10-8-13)21-20-18(11-14(2)12-19(20)24)22-16-5-3-4-6-17(16)23-21/h3-11,14,20-23H,12H2,1-2H3/t14-,20+,21+/m0/s1
SMILES: CCCC[C@H]1[C@@H]([S+]2C3=CC=CC=C3[S+]1C4=CC=CC=C42)CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
InChI: InChI=1S/C20H24S2.2ClHO4/c1-3-5-10-16-15(4-2)21-17-11-6-8-13-19(17)22(16)20-14-9-7-12-18(20)21;2*2-1(3,4)5/h6-9,11-16H,3-5,10H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t15-,16-,21?,22?;;/m0../s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+](CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/p+1/t24-,25-,26-,27-,29-/m1/s1
SMILES: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CCC3C1CC[C@@]25CCCS5)C6=CC=C(C=C6)NC
InChI: InChI=1S/C28H35NOS/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(30)16-19(22)6-10-23(26)25(27)12-14-28(27)13-3-15-31-28/h4-5,7-8,16,23-25,29H,3,6,9-15,17H2,1-2H3/t23?,24-,25?,27+,28+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC(=C(C=C2)O[C@@H](C)C(=O)O)OC
InChI: InChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,14-15H,2,5H2,1,3-4H3,(H,21,22)(H2,19,20,24)/t10-,14+,15-/m0/s1
SMILES: CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CNS(=O)(=O)CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C44H95NO10SSi4/c1-23-25-26-27-28-29-30-48-39-38(55-60(21,22)44(12,13)14)36(53-58(17,18)42(6,7)8)34(51-39)32-49-40-37(54-59(19,20)43(9,10)11)35(52-57(15,16)41(3,4)5)33(50-40)31-45-56(46,47)24-2/h33-40,45H,23-32H2,1-22H3/t33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)[C@H]2C3=C(C4=C(C=C3CC[N@+]2(C)CC5=CC=CC=C5)OCO4)OC
InChI: InChI=1S/C27H28N2O4/c1-18-9-7-8-12-21(18)28-27(30)24-23-20(15-22-25(26(23)31-3)33-17-32-22)13-14-29(24,2)16-19-10-5-4-6-11-19/h4-12,15,24H,13-14,16-17H2,1-3H3/p+1/t24-,29-/m1/s1
SMILES: CC1=CC(=CC(=C1C(=O)O[C@@]2([C@@H](CC3=C(C2=O)COC(=C3)/C=C/CO)O)C)O)O
InChI: InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-7,9,17,22-25H,5,8,10H2,1-2H3/b4-3+/t17-,21-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NOC)O)O
InChI: InChI=1S/C13H16ClN5O6/c1-5(20)24-3-6-8(21)9(22)12(25-6)19-4-15-7-10(18-23-2)16-13(14)17-11(7)19/h4,6,8-9,12,21-22H,3H2,1-2H3,(H,16,17,18)/t6-,8-,9-,12-/m1/s1
SMILES: C/C/1=C\[C@@H]([C@@H]2[C@H](O[C@H](C2(C)C)CC(=O)/C(=C/CC1)/C)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H42O4Si/c1-16-12-11-13-17(2)18(25)15-20-24(6,7)21(22(26-8)27-20)19(14-16)28-29(9,10)23(3,4)5/h13-14,19-22H,11-12,15H2,1-10H3/b16-14+,17-13+/t19-,20-,21+,22-/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]6([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C7=CC=CN7)C(O6)(C)C)C)O)C)O
InChI: InChI=1S/C25H33NO9/c1-12-8-9-20(29)18(4)11-21(30)19(5)24(17(2,3)34-24)16(33-15(28)13-7-6-10-26-13)22(18,31)25(19,32)23(20,35-21)14(12)27/h6-7,10,12,14,16,26-27,29-32H,8-9,11H2,1-5H3/t12-,14+,16-,18-,19+,20-,21-,22+,23+,24-,25+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCCCCNC(=O)C)CN5CCCCCCC5
InChI: InChI=1S/C41H55N3O5/c1-30-38(28-44-24-9-4-3-5-10-25-44)48-41(49-40(30)35-17-15-32(29-45)16-18-35)36-21-19-34(20-22-36)37-13-11-12-33(26-37)27-43-39(47)14-7-6-8-23-42-31(2)46/h11-13,15-22,26,30,38,40-41,45H,3-10,14,23-25,27-29H2,1-2H3,(H,42,46)(H,43,47)/t30-,38+,40+,41+/m0/s1
SMILES: CCOC(=O)C1=C([C@H]2C=C(C=C[C@@H]2N=C1)C)OCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H20ClNO3/c1-3-24-20(23)17-11-22-18-9-4-13(2)10-16(18)19(17)25-12-14-5-7-15(21)8-6-14/h4-11,16,18H,3,12H2,1-2H3/t16-,18-/m0/s1
SMILES: C[C@@H]1COC(=O)C[C@H]1[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI: InChI=1S/C18H20O3Si/c1-14-13-21-18(19)12-17(14)22(20,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17,20H,12-13H2,1H3/t14-,17-/m1/s1
SMILES: CC1([C@H]2COC3=CC=CC=C3[C@H]2C4=C(O1)C5=CC=CC=C5NC4=O)C
InChI: InChI=1S/C21H19NO3/c1-21(2)14-11-24-16-10-6-4-8-13(16)17(14)18-19(25-21)12-7-3-5-9-15(12)22-20(18)23/h3-10,14,17H,11H2,1-2H3,(H,22,23)/t14-,17+/m0/s1
SMILES: CC(C)[C@@]12CC[C@@](O1)([C@@H](C2)OC3=C(C(=CC=C3)Cl)CNC(=S)NCC=C)C
InChI: InChI=1S/C21H29ClN2O2S/c1-5-11-23-19(27)24-13-15-16(22)7-6-8-17(15)25-18-12-21(14(2)3)10-9-20(18,4)26-21/h5-8,14,18H,1,9-13H2,2-4H3,(H2,23,24,27)/t18-,20-,21+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)CO[C@H](O4)C5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C55H58O11/c1-56-54-51(60-35-42-26-14-5-15-27-42)49(58-33-40-22-10-3-11-23-40)47(45(63-54)37-57-32-39-20-8-2-9-21-39)66-55-52(61-36-43-28-16-6-17-29-43)50(59-34-41-24-12-4-13-25-41)48-46(64-55)38-62-53(65-48)44-30-18-7-19-31-44/h2-31,45-55H,32-38H2,1H3/t45-,46-,47+,48-,49+,50+,51-,52-,53-,54+,55+/m1/s1
SMILES: CC1(C[C@H]2[C@@H](O1)CN([C@@H]2C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=C(C=C4)Br)C(=O)N(C)C)C(=O)[C@H](C5CCCCC5)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C41H59BrN6O9/c1-40(2,3)57-39(55)46-32(24-11-9-8-10-12-24)38(54)48-22-29-27(20-41(4,5)56-29)33(48)35(51)44-28(19-23-13-14-23)34(50)36(52)43-21-30(49)45-31(37(53)47(6)7)25-15-17-26(42)18-16-25/h15-18,23-24,27-29,31-33H,8-14,19-22H2,1-7H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t27-,28?,29-,31-,32-,33-/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)OC(CC(C)O)OC(C)C(=O)O
InChI: InChI=1S/C34H41NO14/c1-13(36)9-22(47-15(3)33(42)43)49-32-14(2)46-23(10-19(32)35)48-21-12-34(44,16(4)37)11-18-25(21)31(41)27-26(29(18)39)28(38)17-7-6-8-20(45-5)24(17)30(27)40/h6-8,13-15,19,21-23,32,36,39,41,44H,9-12,35H2,1-5H3,(H,42,43)/t13?,14-,15?,19-,21?,22?,23-,32+,34+/m0/s1
SMILES: C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C(=O)C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)(C)C)O
InChI: InChI=1S/C30H48O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h18-23,32-34H,8-16H2,1-7H3/t18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1
SMILES: C1C[N+]2=C(NC([C@H]3[C@]2(C1(O)O)NC(=[NH+]3)N)COC(=O)N)N
InChI: InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H7,11,12,13,14,15,16,18)/p+2/t4?,5-,10-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@]2(CC3=C([C@@H]([C@H]2C1)O)OC=C3C)C)C
InChI: InChI=1S/C20H28O4/c1-6-11(2)19(22)24-14-7-13(4)20(5)9-15-12(3)10-23-18(15)17(21)16(20)8-14/h6,10,13-14,16-17,21H,7-9H2,1-5H3/b11-6-/t13-,14+,16+,17+,20+/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C19H18N2O4/c1-10(22)11-3-2-4-14(8-11)20-15(23)9-21-18(24)16-12-5-6-13(7-12)17(16)19(21)25/h2-6,8,12-13,16-17H,7,9H2,1H3,(H,20,23)/t12-,13+,16-,17-/m1/s1
SMILES: CC1=CC(=NC(=C1C#N)SC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC(=C(C=C7)F)F)C)O)C
InChI: InChI=1S/C37H40F2N2O3S/c1-21-15-22(2)41-32(25(21)19-40)45-20-36(44)12-9-30-34(36,4)11-8-29-33(3)10-7-24(42)17-35(33)13-14-37(29,30)26(18-35)31(43)23-5-6-27(38)28(39)16-23/h5-6,13-16,18,24,29-30,42,44H,7-12,17,20H2,1-4H3/t24?,29-,30-,33-,34+,35+,36-,37-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCC4=CC=C(C=C4)C(=O)OC)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C28H35NO3/c1-28-15-14-23-22-11-9-21(31-2)16-20(22)8-10-24(23)25(28)12-13-26(28)29-17-18-4-6-19(7-5-18)27(30)32-3/h4-7,9,11,16,23-26,29H,8,10,12-15,17H2,1-3H3/t23-,24-,25+,26+,28+/m1/s1
SMILES: C1CC(CCC1C2=CC=NC=C2)N3C[C@@H]([C@H](C3)O)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F
InChI: InChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-18(12-19)24(35)30-13-23(34)31-21-14-32(15-22(21)33)20-6-4-16(5-7-20)17-8-10-29-11-9-17/h1-3,8-12,16,20-22,33H,4-7,13-15H2,(H,30,35)(H,31,34)/t16?,20?,21-,22-/m0/s1
SMILES: CC(=O)OC1=NN=C(C=C1)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C#N)(COC)COC)O
InChI: InChI=1S/C20H22N4O6/c1-12(25)29-17-7-6-16(23-24-17)22-18-14-8-13(9-21)4-5-15(14)30-20(10-27-2,11-28-3)19(18)26/h4-8,18-19,26H,10-11H2,1-3H3,(H,22,23)/t18-,19+/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)C4=CC=CC(=C4)CNC(=O)OCC=C)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C
InChI: InChI=1S/C44H57N3O6/c1-6-23-51-43(50)45-26-31-11-9-13-34(24-31)35-14-10-15-36(25-35)42-52-39(29(2)40(53-42)33-19-17-30(28-48)18-20-33)27-47-37-16-8-7-12-32(37)21-22-38(47)41(49)46-44(3,4)5/h6,9-11,13-15,17-20,24-25,29,32,37-40,42,48H,1,7-8,12,16,21-23,26-28H2,2-5H3,(H,45,50)(H,46,49)/t29-,32-,37-,38-,39+,40+,42+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H](CN(C1=O)C([Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C2
InChI: InChI=1S/C20H33NO3Si2/c1-24-19(23)17-16(13-15-11-9-8-10-12-15)14-21(18(17)22)20(25(2,3)4)26(5,6)7/h8-12,16-17,20H,13-14H2,1-7H3/t16-,17+/m0/s1
SMILES: CC12[C@@H]3C[C@@H]3C(O1)([C@H]4[C@@H]2C(=O)N(C4=O)C5=CC(=C(C=C5)C#N)C(F)(F)F)C
InChI: InChI=1S/C19H15F3N2O3/c1-17-11-6-12(11)18(2,27-17)14-13(17)15(25)24(16(14)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-14H,6H2,1-2H3/t11-,12+,13-,14+,17?,18?
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C4NC[C@@H]([C@H](N4C3=O)O)Br)CO)O
InChI: InChI=1S/C13H16BrN5O5/c14-5-2-15-13-17-10-9(12(23)19(13)11(5)22)16-4-18(10)8-1-6(21)7(3-20)24-8/h4-8,11,20-22H,1-3H2,(H,15,17)/t5-,6-,7+,8+,11+/m0/s1
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)F.C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
InChI: InChI=1S/C29H32FNO2.C4H13NO7P2/c30-24-9-4-21(5-10-24)27-14-8-23-20-25(32)11-15-28(23)29(27)22-6-12-26(13-7-22)33-19-18-31-16-2-1-3-17-31;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h4-7,9-13,15,20,27,29,32H,1-3,8,14,16-19H2;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/t27-,29+;/m1./s1
SMILES: C[C@@]1(CC[C@@H](C[C@@H]1CO)O)C2CC[C@@]3(C([C@H]2CNC)CCC3=C)C
InChI: InChI=1S/C21H37NO2/c1-14-5-6-18-17(12-22-4)19(8-10-20(14,18)2)21(3)9-7-16(24)11-15(21)13-23/h15-19,22-24H,1,5-13H2,2-4H3/t15-,16+,17-,18?,19?,20+,21+/m1/s1
SMILES: C[C@]1(C[C@H]2[C@@H](C2(C)C)C[C@H]1SC3=NN(N=N3)C4=CC=CC=C4)Cl
InChI: InChI=1S/C17H21ClN4S/c1-16(2)12-9-14(17(3,18)10-13(12)16)23-15-19-21-22(20-15)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14+,17+/m0/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC5=CC=CC=C5)OCC=C)CCCCO)CCCCO)S(=O)(=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C46H54N4O9S/c1-4-26-57-46-41(50(2)60(54,55)40-20-12-17-32-18-13-23-47-44(32)40)29-38(49-56-3)36-27-33(16-8-10-24-51)35(19-9-11-25-52)42(43(36)46)37-28-34(21-22-39(37)59-46)58-45(53)48-30-31-14-6-5-7-15-31/h4-7,12-15,17-18,20-23,27-28,33,35,41-43,51-52H,1,8-11,16,19,24-26,29-30H2,2-3H3,(H,48,53)/t33-,35+,41-,42+,43+,46+/m0/s1
SMILES: CC(=O)O[C@@H]1CO[C@H]2[C@@H]1O[C@H]3[C@@H]2OC(O3)(C)C
InChI: InChI=1S/C11H16O6/c1-5(12)14-6-4-13-8-7(6)15-10-9(8)16-11(2,3)17-10/h6-10H,4H2,1-3H3/t6-,7-,8+,9-,10-/m1/s1
SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2[Se][C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI: InChI=1S/C19H19NO7Se/c21-13-14(22)16(18(25)26)27-19(15(13)23)28-12-9-5-4-8-11(12)17(24)20-10-6-2-1-3-7-10/h1-9,13-16,19,21-23H,(H,20,24)(H,25,26)/t13-,14-,15+,16-,19-/m0/s1
SMILES: C[C@@H]1CC2=C([C@H](CC(=O)N2)C3=CC=CC(=C3)C)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C19H21NO4/c1-10-5-4-6-12(7-10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)/t11-,13-,16+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CC[C@@H]([C@@]2(C)CO)O)C
InChI: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14+,15+,17+,18+,19-,20-/m1/s1
SMILES: C1C[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC5=CC=CC=C5C=C4)[C@]6([NH+]2C1)C7=CC=CC=C7NC6=O
InChI: InChI=1S/C26H21N3O3/c30-23-21-20-10-5-13-28(20)26(18-8-3-4-9-19(18)27-25(26)32)22(21)24(31)29(23)17-12-11-15-6-1-2-7-16(15)14-17/h1-4,6-9,11-12,14,20-22H,5,10,13H2,(H,27,32)/p+1/t20-,21+,22+,26-/m1/s1
SMILES: CC(=O)OC[C@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H22O11/c1-7(17)22-6-12(23-8(2)18)13-14(24-9(3)19)15(25-10(4)20)16(27-13)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
SMILES: CC(=O)O[C@@H]1CCN([C@@H]([C@H]1OC(=O)C)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C20H34N2O8/c1-12(23)27-15-9-10-22(18(26)30-20(6,7)8)14(16(15)28-13(2)24)11-21-17(25)29-19(3,4)5/h14-16H,9-11H2,1-8H3,(H,21,25)/t14-,15-,16-/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O
InChI: InChI=1S/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3/t11-,12-,13-,15+,16-/m0/s1
SMILES: CCCCCCC(=O)CCCCCCCCC[C@@H]1[C@@H]([C@](C(=O)O1)(CO)N)O
InChI: InChI=1S/C21H39NO5/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18-19(25)21(22,16-23)20(26)27-18/h18-19,23,25H,2-16,22H2,1H3/t18-,19+,21+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
SMILES: CC1(O[C@H]([C@H](O1)[C@H]([C@@H](/C=N/N2C[C@H]2C3=CC=CC=C3)OCC4=CC5=C(C=C4I)OCO5)O[Si](C)(C)C(C)(C)C)/C=N/OCC6=CC=CC=C6)C
InChI: InChI=1S/C38H48IN3O7Si/c1-37(2,3)50(6,7)49-36(35-34(47-38(4,5)48-35)21-41-46-23-26-14-10-8-11-15-26)33(20-40-42-22-30(42)27-16-12-9-13-17-27)43-24-28-18-31-32(19-29(28)39)45-25-44-31/h8-21,30,33-36H,22-25H2,1-7H3/b40-20+,41-21+/t30-,33+,34-,35-,36-,42?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(O2)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C20H27N3O4S/c1-12-6-5-7-16(13(12)2)21-18(24)11-28-20-23-22-19(27-20)15-9-8-14(25-3)10-17(15)26-4/h8-10,12-13,16H,5-7,11H2,1-4H3,(H,21,24)/t12-,13-,16+/m1/s1
SMILES: CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@@]5(CC[C@H](C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)CCC(=O)NN
InChI: InChI=1S/C36H58N2O5/c1-22(2)24-13-18-36(21-42-30(41)12-11-29(40)38-37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(43-23(3)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21,37H2,2-8H3,(H,38,40)/t24-,25-,26+,27-,28-,31+,33-,34+,35+,36-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NC(=O)COC)CC[C@@H]4[C@@]3(C=CC(=O)N4C)C
InChI: InChI=1S/C22H34N2O3/c1-21-11-9-16-14(15(21)6-7-17(21)23-19(25)13-27-4)5-8-18-22(16,2)12-10-20(26)24(18)3/h10,12,14-18H,5-9,11,13H2,1-4H3,(H,23,25)/t14-,15-,16-,17-,18+,21-,22+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](N1C)C2=C(C(=CC=C2)[S@](=O)C)C(=O)N(C(C)C)C(C)C)C3=CC=CC=C3
InChI: InChI=1S/C25H34N2O3S/c1-16(2)27(17(3)4)24(28)22-20(14-11-15-21(22)31(7)29)25-26(6)18(5)23(30-25)19-12-9-8-10-13-19/h8-18,23,25H,1-7H3/t18-,23-,25-,31-/m1/s1
SMILES: C1C=C[C@@H]([C@H]2[C@@H]1C[NH+](C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=NC=CS5)C(=O)O)F)N.[Cl-]
InChI: InChI=1S/C20H18FN5O3S.ClH/c21-14-6-11-16(27)13(19(28)29)9-26(20-23-4-5-30-20)17(11)24-18(14)25-7-10-2-1-3-15(22)12(10)8-25;/h1,3-6,9-10,12,15H,2,7-8,22H2,(H,28,29);1H/t10-,12+,15-;/m0./s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)OC(=O)N(C)CC#C)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C26H43N3O8Si2/c1-11-13-28(10)26(32)35-23-22-20(34-24(23)29-14-12-21(30)27-25(29)31)15-33-38(16(2)3,17(4)5)37-39(36-22,18(6)7)19(8)9/h1,12,14,16-20,22-24H,13,15H2,2-10H3,(H,27,30,31)/t20-,22-,23-,24-/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H](C=C/C(=C/C(=[Cr])N)/O1)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C26H51NO3Si2.Cr/c1-18(2)31(19(3)4,20(5)6)28-17-26-25(14-13-24(29-26)15-16-27)30-32(21(7)8,22(9)10)23(11)12;/h13-15,18-23,25-26H,17,27H2,1-12H3;/b24-15-;/t25-,26+;/m0./s1
SMILES: C1CCC(CC1)CC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)OC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl
InChI: InChI=1S/C28H42Cl2N2O7/c29-13-15-32(16-14-30)21-11-9-19(10-12-21)7-4-8-24(35)39-27-25(28(37)38-22(18-33)26(27)36)31-23(34)17-20-5-2-1-3-6-20/h9-12,20,22,25-28,33,36-37H,1-8,13-18H2,(H,31,34)/t22-,25-,26-,27-,28-/m1/s1
SMILES: CC1=C(C[S@@](=O)[C@@]2(C1)C(=NN(C2=O)C3=CC=CC(=C3)C(F)(F)F)C)C
InChI: InChI=1S/C17H17F3N2O2S/c1-10-8-16(25(24)9-11(10)2)12(3)21-22(15(16)23)14-6-4-5-13(7-14)17(18,19)20/h4-7H,8-9H2,1-3H3/t16-,25+/m0/s1
SMILES: C1[C@@H]2C[C@H]([C@H]1C=C2)NC(=S)NC3=CC=CC=C3SCC4=CC(=CC(=C4)F)F
InChI: InChI=1S/C21H20F2N2S2/c22-16-8-14(9-17(23)11-16)12-27-20-4-2-1-3-18(20)24-21(26)25-19-10-13-5-6-15(19)7-13/h1-6,8-9,11,13,15,19H,7,10,12H2,(H2,24,25,26)/t13-,15+,19-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OC3=CC4=C(C=C3)C=CC(=O)O4
InChI: InChI=1S/C20H19NO6/c22-17-8-6-12-5-7-13(11-16(12)27-17)26-18(23)9-10-21-19(24)14-3-1-2-4-15(14)20(21)25/h5-8,11,14-15H,1-4,9-10H2/t14-,15-/m1/s1
SMILES: CCOC(=O)CC[C@H]1C[C@]2([C@@H](CCC2OCC3=CC=CC=C3)[C@H]4[C@H]1C5=C(CC4)C=C(C=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C37H44O4/c1-3-39-35(38)21-15-29-23-37(2)33(19-20-34(37)41-25-27-12-8-5-9-13-27)32-17-14-28-22-30(16-18-31(28)36(29)32)40-24-26-10-6-4-7-11-26/h4-13,16,18,22,29,32-34,36H,3,14-15,17,19-21,23-25H2,1-2H3/t29-,32-,33-,34?,36+,37-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N2[C@@H]([C@@H](C2=O)O)CC3=CC=CC=C3
InChI: InChI=1S/C18H19NO2/c1-13(15-10-6-3-7-11-15)19-16(17(20)18(19)21)12-14-8-4-2-5-9-14/h2-11,13,16-17,20H,12H2,1H3/t13-,16-,17+/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=CC(=C(C=C8)OC)O)C(=O)N(C7=O)N(C)C9=C(C=CC(=N9)C(F)(F)F)Cl)C
InChI: InChI=1S/C42H35Cl2F3N6O6S/c1-18-23-15-20(43)7-12-30(23)60-35(18)27-17-32(50(3)49-27)52-38(56)25-16-24-21(34(41(25,2)40(52)58)19-6-11-29(59-5)28(54)14-19)8-9-22-33(24)39(57)53(37(22)55)51(4)36-26(44)10-13-31(48-36)42(45,46)47/h6-8,10-15,17,22,24-25,33-34,54H,9,16H2,1-5H3/t22-,24+,25-,33-,34-,41+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)OC4=CC(=C(C=C4)C)C
InChI: InChI=1S/C24H25NO4/c1-14-7-10-20-21(11-14)23(27)25(22(20)26)18-6-4-5-17(13-18)24(28)29-19-9-8-15(2)16(3)12-19/h4-6,8-9,12-14,20-21H,7,10-11H2,1-3H3/t14-,20-,21+/m1/s1
SMILES: COC1=CC2=C(C[C@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)C(=C1)OC
InChI: InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]45[C@@]3(C=CC(=O)[C@@H]4O5)C)C
InChI: InChI=1S/C27H42O3/c1-17(7-6-13-24(2,3)29)19-8-9-20-18-10-16-27-23(30-27)22(28)12-15-26(27,5)21(18)11-14-25(19,20)4/h12,15,17-21,23,29H,6-11,13-14,16H2,1-5H3/t17-,18+,19-,20+,21+,23+,25-,26-,27+/m1/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=N\N3C=NN=C3N4C(=CC(=N4)C)C
InChI: InChI=1S/C16H18N6O/c1-10-6-14(10)15-5-4-13(23-15)8-18-21-9-17-19-16(21)22-12(3)7-11(2)20-22/h4-5,7-10,14H,6H2,1-3H3/b18-8-/t10-,14-/m1/s1
SMILES: C[C@H]1[C@H]([C@@]1(C#N)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCC3)C(=O)OC
InChI: InChI=1S/C19H23N3O5S/c1-13-16(17(23)27-2)19(13,12-20)18(24)21-14-7-6-8-15(11-14)28(25,26)22-9-4-3-5-10-22/h6-8,11,13,16H,3-5,9-10H2,1-2H3,(H,21,24)/t13-,16-,19-/m0/s1
SMILES: C[C@H]1CC=C([C@H](C1(C)C)/C=C/C(=C\CC[C@]2([C@@H](/C(=C(/C)\C=O)/CCC2(C)O)CCCO)CO)/C)C
InChI: InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12-13,15,20,25,27-28,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/b15-12+,22-10-,26-24-/t25-,27+,28+,30?,31+/m0/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C=CC(=C6)OC(F)(F)F)O)C(=O)C=C(C5=O)C)(O)O
InChI: InChI=1S/C30H23BF3NO8/c1-13-9-23(37)26-21(27(13)38)12-19-17(24(26)20-11-16(5-8-22(20)36)43-30(32,33)34)6-7-18-25(19)29(40)35(28(18)39)15-4-2-3-14(10-15)31(41)42/h2-6,8-11,18-19,24-25,36,41-42H,7,12H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: C[C@@H]1/C/2=C/N(CCC34[C@H]([C@@H]([C@H]2CC3=O)CO1)N(C5=CC=CC=C45)C(=O)[C]6[CH][CH][CH][CH]6)C
InChI: InChI=1S/C26H27N2O3/c1-16-19-14-27(2)12-11-26-21-9-5-6-10-22(21)28(25(30)17-7-3-4-8-17)24(26)20(15-31-16)18(19)13-23(26)29/h3-10,14,16,18,20,24H,11-13,15H2,1-2H3/b19-14-/t16-,18+,20-,24+,26?/m1/s1
SMILES: CN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=CC(=C5)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCCCl
InChI: InChI=1S/C39H49ClN2O9/c1-4-19-49-39-35(42(2)38(46)48-20-16-40)24-33(41-47-3)31-22-27(11-5-7-17-43)30(13-6-8-18-44)36(37(31)39)32-23-29(14-15-34(32)51-39)50-28-12-9-10-26(21-28)25-45/h4,9-10,12,14-15,21-23,25,27,30,35-37,43-44H,1,5-8,11,13,16-20,24H2,2-3H3/t27-,30+,35-,36+,37+,39+/m0/s1
SMILES: CC(=O)OC1=C(C=CC(=C1OC)[N+](=O)[O-])[C@@H]2OC[C@@H]3[C@@H](O2)CCC4[C@]3(CCCC4(C)C)C
InChI: InChI=1S/C24H33NO7/c1-14(26)31-20-15(7-8-17(25(27)28)21(20)29-5)22-30-13-16-18(32-22)9-10-19-23(2,3)11-6-12-24(16,19)4/h7-8,16,18-19,22H,6,9-13H2,1-5H3/t16-,18+,19?,22-,24+/m1/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C27H18N2O2/c30-26-23-21-16-9-1-2-10-17(16)22(19-12-4-3-11-18(19)21)24(23)27(31)29(26)20-13-5-7-15-8-6-14-28-25(15)20/h1-14,21-24H/t21?,22?,23-,24+
SMILES: C([C@@]1([C@H]([C@@H]([C@H](O1)[C@H](C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)O)O)O)O)OP(=O)(O)O
InChI: InChI=1S/C12H12ClF12O9P/c13-12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(14,15)5(28)3-2(26)4(27)6(29,34-3)1-33-35(30,31)32/h2-5,26-29H,1H2,(H2,30,31,32)/t2-,3+,4+,5-,6-/m1/s1