EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN(CC=C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN3C=C(N=N3)C(=O)N
InChI: InChI=1S/C16H24N6O2/c1-3-5-20(2)16(24)13-9-21-6-4-11(13)7-12(21)8-22-10-14(15(17)23)18-19-22/h3,10-13H,1,4-9H2,2H3,(H2,17,23)/t11-,12-,13+/m1/s1
SMILES: CC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3CCC(=O)NC3=O)OC(O2)(C)C
InChI: InChI=1S/C13H20N2O5/c1-4-7-9-10(20-13(2,3)19-9)11(18-7)15-6-5-8(16)14-12(15)17/h7,9-11H,4-6H2,1-3H3,(H,14,16,17)/t7-,9-,10-,11-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CSC3=NC4=CC=CC=C4S3)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(C=C6)C7=CC=CC=C7)C
InChI: InChI=1S/C42H43NO3S2/c1-28-9-8-23-41(2)36(22-24-42(41,46)27-47-40-43-37-12-6-7-13-38(37)48-40)34-21-15-29(25-33(44)20-14-28)26-35(34)39(45)32-18-16-31(17-19-32)30-10-4-3-5-11-30/h3-7,9-13,15-19,21,26,33,36,44,46H,8,14,20,22-25,27H2,1-2H3/t33-,36-,41-,42+/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCC=C)OC(=O)C2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C41H56O7Si/c1-8-9-19-26-43-41-39(48-40(42)35-24-17-12-18-25-35)38(45-28-34-22-15-11-16-23-34)37(44-27-33-20-13-10-14-21-33)36(47-41)29-46-49(30(2)3,31(4)5)32(6)7/h8,10-18,20-25,30-32,36-39,41H,1,9,19,26-29H2,2-7H3/t36-,37-,38+,39+,41+/m1/s1
SMILES: CCCCC[C@@H](/C=C/C1CC2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)S2)O
InChI: InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16?,17-,18?,19+,20-/m0/s1
SMILES: C1CCN([C@H](C1)CO)[C@@H]2[C@H](CC3=CC=CC=C23)NS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H26N2O3S/c24-15-17-9-6-7-13-23(17)21-19-12-5-4-8-16(19)14-20(21)22-27(25,26)18-10-2-1-3-11-18/h1-5,8,10-12,17,20-22,24H,6-7,9,13-15H2/t17-,20+,21+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2[C@H]3C[C@@H]([C@H]2O)[C@H]([C@@H]3OCC4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C39H38N2O5/c1-26-23-41(38(44)40-37(26)43)34-32-22-31(35(34)42)33(36(32)45-24-27-14-6-2-7-15-27)25-46-39(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,23,31-36,42H,22,24-25H2,1H3,(H,40,43,44)/t31-,32-,33-,34-,35-,36-/m1/s1
SMILES: C[C@]12[C@@H](C[C@H]3[C@H](O1)C[C@H]4[C@H](O3)CO[C@H](O4)C5=CC=CC=C5)OC(=O)C[C@@H]2O
InChI: InChI=1S/C20H24O7/c1-20-16(21)9-18(22)26-17(20)8-13-14(27-20)7-12-15(24-13)10-23-19(25-12)11-5-3-2-4-6-11/h2-6,12-17,19,21H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,20-/m0/s1
SMILES: C[C]1[CH][CH][C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C
InChI: InChI=1S/C11H12NO3/c1-5-3-4-6-7-8(9(5)15-6)11(14)12(2)10(7)13/h3-4,6-9H,1-2H3/t6-,7-,8-,9+/m0/s1
SMILES: C1CCCN(CCC1)C(=O)[C@H]2[C@@H]3C(=O)O[C@H]([C@H](N3[C@H]([C@@]24C5=C(C=CC(=C5)C#CCN6C7=CC=CC=C7N=N6)NC4=O)C8=CC=C(C=C8)O)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C49H44N6O5/c56-36-25-23-35(24-26-36)45-49(37-31-32(22-27-38(37)50-48(49)59)15-14-30-54-40-21-11-10-20-39(40)51-52-54)41(46(57)53-28-12-2-1-3-13-29-53)43-47(58)60-44(34-18-8-5-9-19-34)42(55(43)45)33-16-6-4-7-17-33/h4-11,16-27,31,41-45,56H,1-3,12-13,28-30H2,(H,50,59)/t41-,42-,43-,44+,45+,49-/m1/s1
SMILES: CN(C)C1=CC=[N+](C=C1)C2=C(N3[C@H](CC2)[C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)C(=O)O
InChI: InChI=1S/C21H23N7O5S/c1-26(2)11-6-8-27(9-7-11)14-5-4-13-16(19(30)28(13)17(14)20(31)32)24-18(29)15(25-33-3)12-10-34-21(22)23-12/h6-10,13,16H,4-5H2,1-3H3,(H3-,22,23,24,29,31,32)/p+1/b25-15-/t13-,16+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H](O[C@H]1N2C(=C(N=C2Br)Cl)Cl)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C24H17BrCl2N4O11/c1-11(32)40-18-17(42-23(34)13-4-8-15(9-5-13)31(37)38)16(41-21(18)29-20(27)19(26)28-24(29)25)10-39-22(33)12-2-6-14(7-3-12)30(35)36/h2-9,16-18,21H,10H2,1H3/t16-,17+,18-,21-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC5=C(C=C4)OCO5)NC(=O)CCC(=O)O
InChI: InChI=1S/C18H19N5O8/c24-14(3-4-15(25)26)19-10-6-27-17-11(7-28-16(10)17)23-18(20-21-22-23)31-9-1-2-12-13(5-9)30-8-29-12/h1-2,5,10-11,16-17H,3-4,6-8H2,(H,19,24)(H,25,26)/t10-,11-,16+,17+/m0/s1
SMILES: COC(=O)[C@H]1[C@H]2[C@@H]([C@H](N1)C3=CC=C(C=C3)Cl)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C20H17ClN2O4/c1-27-20(26)17-15-14(16(22-17)11-7-9-12(21)10-8-11)18(24)23(19(15)25)13-5-3-2-4-6-13/h2-10,14-17,22H,1H3/t14-,15+,16+,17+/m0/s1
SMILES: CC(=O)OC/C=C\[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChI: InChI=1S/C31H39NO4/c1-20(33)36-17-5-15-31(35)16-14-28-26-12-8-22-18-24(34)11-13-25(22)29(26)27(19-30(28,31)2)21-6-9-23(10-7-21)32(3)4/h5-7,9-10,15,18,26-28,35H,8,11-14,16-17,19H2,1-4H3/b15-5-/t26-,27+,28-,30-,31-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](NC2(C)C)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H26N2O3/c1-13-4-10-16-17(12-13)24-18(20-19(16,2)3)11-7-14-5-8-15(9-6-14)21(22)23/h5-9,11,13,16-18,20H,4,10,12H2,1-3H3/b11-7+/t13-,16-,17-,18+/m1/s1
SMILES: CCCCCCCCCC1=C(C2CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)C(=O)C
InChI: InChI=1S/C28H38N2O6/c1-3-4-5-6-7-8-9-10-23-26(20-13-11-19(12-14-20)18(2)32)21-16-30(28(34)29-27(21)36-23)25-15-22(33)24(17-31)35-25/h11-14,21-22,24-25,31,33H,3-10,15-17H2,1-2H3/t21?,22-,24+,25+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O
InChI: InChI=1S/C10H12ClN5O3/c1-3-5(17)6(18)9(19-3)16-2-13-4-7(12)14-10(11)15-8(4)16/h2-3,5-6,9,17-18H,1H3,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
SMILES: CC[C@H](C)C(=O)C1=C(C(=C([C@@](C1=O)(C)CC=C(C)C)O)C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)C)O
InChI: InChI=1S/C27H40O5/c1-9-17(6)22(28)21-23(29)19(14-20-18(16(4)5)11-13-27(20,8)32)24(30)26(7,25(21)31)12-10-15(2)3/h10,17-18,20,29-30,32H,4,9,11-14H2,1-3,5-8H3/t17-,18-,20-,26+,27+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C55H75N3O8/c1-4-6-7-8-9-10-11-12-19-30-51(61)58(3)50-38-48(57-64-40-42-26-17-14-18-27-42)46-36-43(28-20-22-33-59)45(29-21-23-34-60)52-47-37-44(65-54(62)56-39-41-24-15-13-16-25-41)31-32-49(47)66-55(50,53(46)52)63-35-5-2/h5,13-18,24-27,31-32,36-37,43,45,50,52-53,59-60H,2,4,6-12,19-23,28-30,33-35,38-40H2,1,3H3,(H,56,62)/t43-,45+,50-,52+,53+,55+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]2[C@@H]([C@@H]3[C@@H](O1)OC4(O3)CCCCC4)OC5(O2)CCCCC5
InChI: InChI=1S/C20H30O7/c1-13(21)22-12-14-15-16(25-19(24-15)8-4-2-5-9-19)17-18(23-14)27-20(26-17)10-6-3-7-11-20/h14-18H,2-12H2,1H3/t14-,15+,16+,17-,18+/m1/s1
SMILES: CCC[C@H](CC(=O)N1C(=S)O[C@H]2[C@@]13CC[C@H](C2)C3(C)C)O
InChI: InChI=1S/C16H25NO3S/c1-4-5-11(18)9-13(19)17-14(21)20-12-8-10-6-7-16(12,17)15(10,2)3/h10-12,18H,4-9H2,1-3H3/t10-,11-,12-,16-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=C(C8=CC=CC=C8C=C7)O)Cl)C9=C(C(=C(C(=C9F)F)F)F)F)Cl
InChI: InChI=1S/C44H30Cl2F5N5O5/c1-54(2)23-12-8-21(9-13-23)52-53-22-10-14-24(15-11-22)55-39(58)27-18-17-26-29(30(27)40(55)59)19-43(45)41(60)56(37-35(50)33(48)32(47)34(49)36(37)51)42(61)44(43,46)31(26)28-16-7-20-5-3-4-6-25(20)38(28)57/h3-17,27,29-31,57H,18-19H2,1-2H3/t27-,29+,30-,31+,43+,44-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2([C@@]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(CCOC(=O)C)OCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C36H40N2O11S/c1-25-14-16-30(17-15-25)50(43,44)48-24-35(23-45-21-28-10-6-4-7-11-28)36(18-19-46-27(3)39,47-22-29-12-8-5-9-13-29)31(40)33(49-35)38-20-26(2)32(41)37-34(38)42/h4-17,20,31,33,40H,18-19,21-24H2,1-3H3,(H,37,41,42)/t31-,33+,35-,36-/m0/s1
SMILES: CCOC(=O)/C=C\1/[C@H](C(=O)N1)[C@@H](C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C43H47NO9/c1-3-48-37(45)24-35-38(42(46)44-35)30(2)52-43-41(51-28-34-22-14-7-15-23-34)40(50-27-33-20-12-6-13-21-33)39(49-26-32-18-10-5-11-19-32)36(53-43)29-47-25-31-16-8-4-9-17-31/h4-24,30,36,38-41,43H,3,25-29H2,1-2H3,(H,44,46)/b35-24-/t30-,36-,38-,39+,40+,41-,43-/m1/s1
SMILES: C1C[C@@H]2CC3=C(C[C@H]1[C@@]24CN(S(=O)(=O)N4)CC(F)(F)F)C=CC(=C3)/C=C(\C#N)/N5CCC(CC5)C(F)(F)F
InChI: InChI=1S/C25H28F6N4O2S/c26-24(27,28)15-35-14-23(33-38(35,36)37)20-3-4-21(23)12-18-9-16(1-2-17(18)11-20)10-22(13-32)34-7-5-19(6-8-34)25(29,30)31/h1-2,9-10,19-21,33H,3-8,11-12,14-15H2/b22-10+/t20-,21+,23-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C=C[C@H](O1)OCC2=CC=CC=C2)O
InChI: InChI=1S/C19H30O4Si/c1-19(2,3)24(4,5)22-14-17-16(20)11-12-18(23-17)21-13-15-9-7-6-8-10-15/h6-12,16-18,20H,13-14H2,1-5H3/t16-,17+,18-/m0/s1
SMILES: CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)COC(=O)[C@@H]2C[C@H]2C
InChI: InChI=1S/C18H25NO5S/c1-5-23-18(22)15-12(6-10(2)3)9-25-16(15)19-14(20)8-24-17(21)13-7-11(13)4/h9-11,13H,5-8H2,1-4H3,(H,19,20)/t11-,13-/m1/s1
SMILES: CC1=C(C=NO1)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)O
InChI: InChI=1S/C13H12N2O5/c1-6-7(4-14-20-6)15-5-13-3-2-8(19-13)9(12(17)18)10(13)11(15)16/h2-4,8-10H,5H2,1H3,(H,17,18)/t8-,9+,10+,13-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CI)NC#N)CO)O
InChI: InChI=1S/C12H15IN4O5/c13-2-7(15-5-14)6-3-17(12(21)16-11(6)20)10-1-8(19)9(4-18)22-10/h3,7-10,15,18-19H,1-2,4H2,(H,16,20,21)/t7?,8-,9+,10+/m0/s1
SMILES: COC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@@H]2C=CC3)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C19H17Cl2NO/c1-23-12-6-8-18-16(10-12)13-3-2-4-14(13)19(22-18)15-7-5-11(20)9-17(15)21/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14-,19+/m0/s1
SMILES: CCCCCCCCCS[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C15H30O5S/c1-2-3-4-5-6-7-8-9-21-15-14(19)13(18)12(17)11(10-16)20-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H]([C@@H]([C@H](CCO)O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)OCOC)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C33H53NO7Si/c1-32(2,3)42(7,8)39-23-28-30(41-33(4,5)40-28)31(38-24-37-6)29(27(36)19-20-35)34(21-25-15-11-9-12-16-25)22-26-17-13-10-14-18-26/h9-18,27-31,35-36H,19-24H2,1-8H3/t27-,28-,29+,30+,31+/m0/s1
SMILES: C[C@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)O)C(=O)CNC(=O)OC(C)(C)C)C)O
InChI: InChI=1S/C21H32N2O6/c1-13(24)21(5)12-23(18(26)10-22-19(27)29-20(2,3)4)11-15(21)14-7-8-17(28-6)16(25)9-14/h7-9,13,15,24-25H,10-12H2,1-6H3,(H,22,27)/t13-,15+,21+/m1/s1
SMILES: CC1=CN2[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O[C@H]4C[C@H](N5C=C(C[C@@]1(N(C2=O)C)O)C(=O)NC5=O)O[C@@H]4CO)C)O
InChI: InChI=1S/C22H31N4O11P/c1-11-7-26-17-4-13(28)16(36-17)10-34-38(3,33)37-14-5-18(35-15(14)9-27)25-8-12(19(29)23-20(25)30)6-22(11,32)24(2)21(26)31/h7-8,13-18,27-28,32H,4-6,9-10H2,1-3H3,(H,23,29,30)/t13-,14-,15+,16+,17+,18+,22+,38+/m0/s1
SMILES: CC1(C2CC(CCC(C2CC1O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3/t10?,11?,12?,13-,14?,15-,16+,17-,18+,20?,21?/m1/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@]([C@@]3(C(=N2)N)C#N)(C)C4=C(C=CC(=C4)OC)OC)C#N
InChI: InChI=1S/C19H20N4O4/c1-11-8-26-19(27-11)18(10-21)16(2,17(18,9-20)15(22)23-19)13-7-12(24-3)5-6-14(13)25-4/h5-7,11H,8H2,1-4H3,(H2,22,23)/t11-,16-,17-,18+,19-/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)NC(=O)C1=CC=CC=C1)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H22N2O6/c1-12(22-18(25)14-9-5-6-10-15(14)19(22)26)20(27)28-11-16(23)21-17(24)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,21,23,24)/t12-,14-,15+/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=CC(=C4C)C
InChI: InChI=1S/C24H25NO4/c1-14-10-11-19-20(12-14)23(27)25(22(19)26)18-8-5-7-17(13-18)24(28)29-21-9-4-6-15(2)16(21)3/h4-9,13-14,19-20H,10-12H2,1-3H3/t14-,19-,20-/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)CNC(=O)CC34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C23H36N2O2/c26-21(13-23-10-16-7-17(11-23)9-18(8-16)12-23)24-14-22(27)25-6-5-19-3-1-2-4-20(19)15-25/h16-20H,1-15H2,(H,24,26)/t16?,17?,18?,19-,20+,23?/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CCC)C(=O)CCC5CCCC5)OCC=C
InChI: InChI=1S/C53H85N3O8/c1-5-9-10-11-12-13-14-15-16-21-32-54-52(60)63-42-29-30-47-45(38-42)50-43(27-20-23-35-58)41(26-19-22-34-57)37-44-46(55-62-8-4)39-48(53(64-47,51(44)50)61-36-7-3)56(33-6-2)49(59)31-28-40-24-17-18-25-40/h7,29-30,37-38,40-41,43,48,50-51,57-58H,3,5-6,8-28,31-36,39H2,1-2,4H3,(H,54,60)/t41-,43+,48-,50+,51+,53+/m0/s1
SMILES: CCN1CC2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)(C5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC
InChI: InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24?,25?,26?,27?/m1/s1
SMILES: CN(CC1=C(C=CC=C1Cl)F)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C17H20ClFN2O2/c1-20(9-13-14(18)7-4-8-15(13)19)10-21-16(22)11-5-2-3-6-12(11)17(21)23/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3/t11-,12-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)CN2CCN(CC2)[C@@H]3C[C@@H]4CC[C@H]3C4
InChI: InChI=1S/C20H30N2O2/c1-23-18-5-6-20(24-2)17(13-18)14-21-7-9-22(10-8-21)19-12-15-3-4-16(19)11-15/h5-6,13,15-16,19H,3-4,7-12,14H2,1-2H3/t15-,16+,19-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CSC4=C[N+](=CC=C4)C)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C21H27N3O4S2/c1-11-17-16(12(2)25)20(26)24(17)18(21(27)28)19(11)30-15-7-13(22-8-15)10-29-14-5-4-6-23(3)9-14/h4-6,9,11-13,15-17,22,25H,7-8,10H2,1-3H3/p+1/t11-,12-,13+,15+,16-,17-/m1/s1
SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@H](C[C@H]2CO2)C(=O)N3[C@@H]4[C@@H](CC5=CC=CC=C45)OC3(C)C)[2H])[2H]
InChI: InChI=1S/C24H27NO3/c1-24(2)25(22-20-11-7-6-10-17(20)14-21(22)28-24)23(26)18(13-19-15-27-19)12-16-8-4-3-5-9-16/h3-11,18-19,21-22H,12-15H2,1-2H3/t18-,19+,21-,22+/m1/s1/i3D,4D,5D,8D,9D
SMILES: CCOC(=O)[C@H]1[C@@H](C(=C(C=C1C)NC2=CC=C(C=C2)C)C(=O)OCC)C3=CC=CO3
InChI: InChI=1S/C24H27NO5/c1-5-28-23(26)20-16(4)14-18(25-17-11-9-15(3)10-12-17)21(24(27)29-6-2)22(20)19-8-7-13-30-19/h7-14,20,22,25H,5-6H2,1-4H3/t20-,22+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@@H](C=C[C@@H]2[C@H]1CC[C@@H]2OCOCCOC)SC3=CC=CC=C3
InChI: InChI=1S/C22H30O5S/c1-16(23)27-22-14-18(28-17-6-4-3-5-7-17)8-9-19-20(22)10-11-21(19)26-15-25-13-12-24-2/h3-9,18-22H,10-15H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1
SMILES: C[C@]1([C@@](O[C@H]2[C@H](O1)C[C@@H](C3(C2=O)CCCC3)C(=O)OC)(C)OC)OC
InChI: InChI=1S/C18H28O7/c1-16(22-4)17(2,23-5)25-13-12(24-16)10-11(15(20)21-3)18(14(13)19)8-6-7-9-18/h11-13H,6-10H2,1-5H3/t11-,12-,13+,16+,17+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)NNC(=S)NC3=CC(=CC=C3)Cl
InChI: InChI=1S/C16H20ClN3OS/c17-13-2-1-3-14(9-13)18-16(22)20-19-15(21)8-12-7-10-4-5-11(12)6-10/h1-3,9-12H,4-8H2,(H,19,21)(H2,18,20,22)/t10-,11+,12+/m0/s1
SMILES: CC1=C(C=CC(=C1)Br)NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H](C4)C5=CC=CC=C5
InChI: InChI=1S/C24H23BrN2O3/c1-13-9-16(25)7-8-19(13)26-20(28)12-27-23(29)21-15-10-17(14-5-3-2-4-6-14)18(11-15)22(21)24(27)30/h2-9,15,17-18,21-22H,10-12H2,1H3,(H,26,28)/t15-,17+,18-,21-,22+/m0/s1
SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
InChI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41-,42+/m0/s1
SMILES: CCCN1C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)C=C5C(=O)CC7=C(C=CC=C7Cl)F)C)OC1=O
InChI: InChI=1S/C34H41ClFNO4/c1-4-16-37-20-33(41-29(37)40)13-10-28-31(33,3)12-9-27-30(2)11-8-21(38)18-32(30)14-15-34(27,28)23(19-32)26(39)17-22-24(35)6-5-7-25(22)36/h5-7,14-15,19,21,27-28,38H,4,8-13,16-18,20H2,1-3H3/t21-,27+,28+,30+,31-,32-,33+,34+/m0/s1
SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)C(CC)CC
InChI: InChI=1S/C38H59N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t26-,27+,29-,30+,32+/m1/s1
SMILES: C[C@]12CC(=O)[C@](C1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)[O-])C
InChI: InChI=1S/C18H17NO5/c1-17-7-11(20)18(2,8-17)13-12(17)14(21)19(15(13)22)10-5-3-9(4-6-10)16(23)24/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/p-1/t12-,13-,17+,18+/m1/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@@H]([C@H]1C(=O)OC(C)(C)C)/C=C/C2=CC=CC=C2)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C25H34O6/c1-23(2,3)30-21(27)19-17(14-13-16-11-9-8-10-12-16)20(22(28)31-24(4,5)6)25(7,29)15-18(19)26/h8-14,17,19-20,29H,15H2,1-7H3/b14-13+/t17-,19-,20-,25-/m0/s1
SMILES: CC1C2C3C(O[C@H]4C5=C[C@@H]6[C@@H](O6)C(=O)C35C(O1)C7=C2C(=O)[C@H]8[C@@H]([C@H]7O4)O8)C
InChI: InChI=1S/C20H18O7/c1-4-8-9-10-14(16-15(26-16)12(9)21)27-19-6-3-7-13(25-7)17(22)20(6,18(10)23-4)11(8)5(2)24-19/h3-5,7-8,11,13-16,18-19H,1-2H3/t4?,5?,7-,8?,11?,13-,14+,15+,16-,18?,19-,20?/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CCC4[C@@]3(C[C@@H](CC4)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C
InChI: InChI=1S/C33H58N2O2/c1-24(36)37-31-30(35(5)20-10-7-11-21-35)22-29-27-15-13-25-12-14-26(34(4)18-8-6-9-19-34)23-33(25,3)28(27)16-17-32(29,31)2/h25-31H,6-23H2,1-5H3/q+2/t25?,26-,27?,28?,29?,30+,31+,32+,33+/m1/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC=C(C=C2)N3CCOCC3)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H23N3O3/c1-15-19(21(26)17-5-3-2-4-6-17)20(24-22(27)23-15)16-7-9-18(10-8-16)25-11-13-28-14-12-25/h2-10,19-20H,1,11-14H2,(H2,23,24,27)/t19-,20+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3Cl)COP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C10H13ClN4O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(24-26(19,20)21)6(23-7)2-22-25(16,17)18/h3-7H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
SMILES: CC(=O)O[C@@H]([C@@H]1CC[C@@H]2[C@H]1N([C@@H](C2)C(=O)OC)C(=O)OC(C)(C)C)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C24H31NO8/c1-13(26)32-21(15-7-9-18-19(11-15)31-12-30-18)16-8-6-14-10-17(22(27)29-5)25(20(14)16)23(28)33-24(2,3)4/h7,9,11,14,16-17,20-21H,6,8,10,12H2,1-5H3/t14-,16+,17-,20+,21+/m0/s1
SMILES: C[C@H]1[C@@H](COC(=O)C[C@@H]2[C@H](O2)[C@H]([C@@H](COC(=O)C[C@@H]3[C@@H]1O3)OC)C)OC
InChI: InChI=1S/C18H28O8/c1-9-13(21-3)7-23-16(20)6-12-18(26-12)10(2)14(22-4)8-24-15(19)5-11-17(9)25-11/h9-14,17-18H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+,17+,18+/m0/s1
SMILES: COC(=O)C1=C(SN=C1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
InChI: InChI=1S/C11H14N2O7S/c1-19-11(18)4-5(13-21-9(4)10(12)17)8-7(16)6(15)3(2-14)20-8/h3,6-8,14-16H,2H2,1H3,(H2,12,17)/t3-,6-,7-,8+/m1/s1
SMILES: CN(C)C(=O)C1=CC=C(C=C1)NC(=O)CN2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C20H29N3O2/c1-22(2)20(25)16-9-11-17(12-10-16)21-19(24)14-23-13-5-7-15-6-3-4-8-18(15)23/h9-12,15,18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3C(COC3=O)[C@@H](C4=CC(=C(C=C24)O)O)Br
InChI: InChI=1S/C21H21BrO7/c1-26-15-4-9(5-16(27-2)20(15)28-3)17-10-6-13(23)14(24)7-11(10)19(22)12-8-29-21(25)18(12)17/h4-7,12,17-19,23-24H,8H2,1-3H3/t12?,17-,18+,19-/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC=N4)C(=O)O
InChI: InChI=1S/C21H19N3O4/c25-19(24-16-3-1-2-10-22-16)12-6-8-15(9-7-12)23-20(26)17-13-4-5-14(11-13)18(17)21(27)28/h1-10,13-14,17-18H,11H2,(H,23,26)(H,27,28)(H,22,24,25)/t13-,14+,17-,18+/m1/s1
SMILES: CCN1C(=O)[C@]2(CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@@H]2CCCC4)C(=O)N(C1=S)C
InChI: InChI=1S/C19H22N4O4S/c1-3-21-17(25)19(16(24)20(2)18(21)28)11-12-10-13(23(26)27)7-8-14(12)22-9-5-4-6-15(19)22/h7-8,10,15H,3-6,9,11H2,1-2H3/t15-,19+/m1/s1
SMILES: CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18+,20-,21-,22-,23+/m0/s1
SMILES: COC1=CC=CC=C1CC(=O)N2C[C@H]3[C@@]4(CC[C@H]([C@]3(C2)C(=O)O)C5=CC=CC=C54)C6=CC=C(C=C6)S(=O)(=O)C
InChI: InChI=1S/C31H31NO6S/c1-38-26-10-6-3-7-20(26)17-28(33)32-18-27-30(21-11-13-22(14-12-21)39(2,36)37)16-15-25(31(27,19-32)29(34)35)23-8-4-5-9-24(23)30/h3-14,25,27H,15-19H2,1-2H3,(H,34,35)/t25-,27-,30-,31-/m0/s1
SMILES: CCOC(=O)[C@@]1([C@@H]2C=CC(=CN2[C@H]([C@@H]1C3=CC=CC=C3F)C(=O)N)C(=O)N)C#N
InChI: InChI=1S/C20H19FN4O4/c1-2-29-19(28)20(10-22)14-8-7-11(17(23)26)9-25(14)16(18(24)27)15(20)12-5-3-4-6-13(12)21/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15-,16+,20+/m0/s1
SMILES: C[C@@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@H]4CN5CCC6(CC5)OCCO6)C
InChI: InChI=1S/C22H33NO5/c1-14-4-3-5-20(2)12-16-17(18-22(14,20)28-18)15(19(24)27-16)13-23-8-6-21(7-9-23)25-10-11-26-21/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,20-,22+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=C/C(=C/C4=CC=C(C=C4)OC)/OC3=O)(C)CO)O
InChI: InChI=1S/C28H34O5/c1-18-5-12-24-27(2,14-13-25(30)28(24,3)17-29)23(18)11-8-20-16-22(33-26(20)31)15-19-6-9-21(32-4)10-7-19/h6-11,15-16,23-25,29-30H,1,5,12-14,17H2,2-4H3/b11-8+,22-15-/t23-,24+,25-,27+,28+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@@H]6[C@@]4([C@@H]1O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C
InChI: InChI=1S/C37H58O11/c1-19(38)46-26-27-32(6)12-15-37(48-32,31(4,5)43)45-18-36(27)14-13-35-17-34(35)11-10-23(47-29-25(41)24(40)20(39)16-44-29)30(2,3)21(34)8-9-22(35)33(36,7)28(26)42/h20-29,39-43H,8-18H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,32+,33-,34-,35+,36+,37+/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CS)OC(=O)C)C)O)F)C
InChI: InChI=1S/C24H31FO5S/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,20(29)12-31)30-14(2)26/h7-8,10,13,17-19,28,31H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)O)O
InChI: InChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41+,42+,43-,44+,45-,46+,48-/m0/s1
SMILES: CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)CO
InChI: InChI=1S/C20H24N2O/c1-2-14-9-13-10-20(12-23)18-16(7-8-22(11-13)19(14)20)15-5-3-4-6-17(15)21-18/h3-6,9,13,19,21,23H,2,7-8,10-12H2,1H3/t13-,19+,20-/m0/s1
SMILES: C[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](C)CC2=CC(=C(C=C2)OCCOC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC
InChI: InChI=1S/C29H42O10/c1-17(12-19-6-8-21(34-3)23(14-19)35-4)18(2)13-20-7-9-22(24(15-20)36-5)37-10-11-38-29-28(33)27(32)26(31)25(16-30)39-29/h6-9,14-15,17-18,25-33H,10-13,16H2,1-5H3/t17-,18+,25+,26-,27-,28+,29?/m0/s1
SMILES: C1=CC=C(C=C1)C2=C3C(=NC=N2)N(C(=N3)C4=CC=CC=C4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C22H20N4O4/c27-11-15-18(28)19(29)22(30-15)26-20(14-9-5-2-6-10-14)25-17-16(23-12-24-21(17)26)13-7-3-1-4-8-13/h1-10,12,15,18-19,22,27-29H,11H2/t15-,18-,19-,22-/m1/s1
SMILES: CC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C(=O)[O-]
InChI: InChI=1S/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(9)13(15-12)14(16)17/h2-3,5-7,9-10,13,15H,4H2,1H3,(H,16,17)/p-1/t9-,10+,13-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)OCC=C)CN5CCCCC5
InChI: InChI=1S/C35H42N2O5/c1-3-21-40-35(39)36-22-30-9-5-6-10-31(30)27-15-17-29(18-16-27)34-41-32(23-37-19-7-4-8-20-37)25(2)33(42-34)28-13-11-26(24-38)12-14-28/h3,5-6,9-18,25,32-34,38H,1,4,7-8,19-24H2,2H3,(H,36,39)/t25-,32+,33+,34+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H](C(O2)(C4=CC=CC=C4)O)OC(O3)(C)C)C
InChI: InChI=1S/C18H24O6/c1-16(2)20-10-12(21-16)13-14-15(24-17(3,4)22-14)18(19,23-13)11-8-6-5-7-9-11/h5-9,12-15,19H,10H2,1-4H3/t12-,13-,14+,15+,18?/m1/s1
SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@@H]3[C@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@@H]6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O
InChI: InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25+,27+,28+,29-,34-,35-;/m1./s1
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@@H]1O)O)O)O)OC
InChI: InChI=1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27+,28-/m1/s1
SMILES: CCC1([C@H]2[C@@H]3C[C@H]([C@H]2C(O1)(CC)O)[C@@H]([C@@H]3O)O)CC
InChI: InChI=1S/C15H26O4/c1-4-14(5-2)10-8-7-9(13(17)12(8)16)11(10)15(18,6-3)19-14/h8-13,16-18H,4-7H2,1-3H3/t8-,9+,10-,11+,12+,13-,15?/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)F
InChI: InChI=1S/C18H21FN2O3/c1-11-6-7-12(10-15(11)19)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,20,22)/t13-,14-/m1/s1