EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=CC=CC=C1N2C(=O)[C@H](C(=O)NC2=O)C=N[C@@H]3CCCC[C@@H]3[NH3+]
InChI: InChI=1S/C19H24N4O4/c1-2-27-16-10-6-5-9-15(16)23-18(25)12(17(24)22-19(23)26)11-21-14-8-4-3-7-13(14)20/h5-6,9-14H,2-4,7-8,20H2,1H3,(H,22,24,26)/p+1/t12-,13-,14+/m0/s1
SMILES: C[C@@]1(C=CC[C@H]([C@@H]1C(=O)OC)C(=O)OC)C(=C)C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C20H21F3O4/c1-12(13-7-9-14(10-8-13)20(21,22)23)19(2)11-5-6-15(17(24)26-3)16(19)18(25)27-4/h5,7-11,15-16H,1,6H2,2-4H3/t15-,16-,19-/m1/s1
SMILES: CN1C=NN=C1S[C@H]2CCCC[C@@H]2NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C15H19ClN4O2S2/c1-20-10-17-18-15(20)23-14-5-3-2-4-13(14)19-24(21,22)12-8-6-11(16)7-9-12/h6-10,13-14,19H,2-5H2,1H3/t13-,14-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]
InChI: InChI=1S/C21H29N3O5/c1-15-7-3-4-8-17(15)22-20(25)14-29-21(26)16-9-10-18(19(13-16)24(27)28)23-11-5-2-6-12-23/h9-10,13,15,17H,2-8,11-12,14H2,1H3,(H,22,25)/t15-,17-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC=CC=C2O)O)O)O
InChI: InChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-4-2-3-5-8(7)14/h2-6,9-11,13-17H,1H3/t6-,9-,10+,11+,13-/m0/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O)C
InChI: InChI=1S/C16H17BrO3/c1-9-7-13(14(16(19)20)8-10(9)2)15(18)11-3-5-12(17)6-4-11/h3-6,13-14H,7-8H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
SMILES: C=CC[C@H]1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1CC4=CC=CC=C4)C=C3
InChI: InChI=1S/C19H21NO/c1-2-6-16-17-14-9-10-15(11-14)18(17)19(21)20(16)12-13-7-4-3-5-8-13/h2-5,7-10,14-18H,1,6,11-12H2/t14-,15+,16+,17+,18+/m1/s1
SMILES: C1[C@@H](C(=O)NC1=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C14H16N6O6/c21-2-6-9(23)10(24)14(26-6)20-4-17-8-11(15-3-16-12(8)20)18-5-1-7(22)19-13(5)25/h3-6,9-10,14,21,23-24H,1-2H2,(H,15,16,18)(H,19,22,25)/t5-,6+,9+,10+,14+/m0/s1
SMILES: C=C[C@@H]1CC[C@@H]2[C@]1(CCC(=O)O[C@@H]2CI)C3=CC=C(C=C3)Br
InChI: InChI=1S/C18H20BrIO2/c1-2-12-5-8-15-16(11-20)22-17(21)9-10-18(12,15)13-3-6-14(19)7-4-13/h2-4,6-7,12,15-16H,1,5,8-11H2/t12-,15+,16-,18+/m1/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@H](N3C(=NC=N3)NC2=C)C4=CC=CS4
InChI: InChI=1S/C18H17N5O2S/c1-11-15(17(24)22-12-6-3-4-7-13(12)25-2)16(14-8-5-9-26-14)23-18(21-11)19-10-20-23/h3-10,15-16H,1H2,2H3,(H,22,24)(H,19,20,21)/t15-,16+/m0/s1
SMILES: CC1=CC(=C(C=C1)C(C)C)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H32O10/c1-12(2)18-9-8-13(3)10-19(18)33-24-23(32-17(7)28)22(31-16(6)27)21(30-15(5)26)20(34-24)11-29-14(4)25/h8-10,12,20-24H,11H2,1-7H3/t20-,21+,22+,23+,24-/m0/s1
SMILES: C[C@]1(CCC[C@]2([C@@H]1CC[C@@H]([C@@H]2CCC3=COC=C3)COC(=O)C4=CC=CC=C4)C)COC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H40O5/c1-33(24-39-32(36)27-12-7-4-8-13-27)19-9-20-34(2)29(16-14-25-18-21-37-22-25)28(15-17-30(33)34)23-38-31(35)26-10-5-3-6-11-26/h3-8,10-13,18,21-22,28-30H,9,14-17,19-20,23-24H2,1-2H3/t28-,29+,30-,33+,34-/m1/s1
SMILES: CC(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCC7)C(=O)O
InChI: InChI=1S/C38H44N6O9S/c1-21(45)39-36-41-30(20-54-36)29-17-32(26-14-13-24(51-2)15-28(26)40-29)52-25-16-31-33(46)43-38(35(48)49)18-22(38)9-6-4-3-5-7-12-27(34(47)44(31)19-25)42-37(50)53-23-10-8-11-23/h6,9,13-15,17,20,22-23,25,27,31H,3-5,7-8,10-12,16,18-19H2,1-2H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45)/b9-6-/t22-,25+,27-,31-,38+/m0/s1
SMILES: CCC1=NN=C2N1N[C@@H]([C@@H](S2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C19H18N4OS/c1-2-15-20-21-19-23(15)22-16(13-9-5-3-6-10-13)18(25-19)17(24)14-11-7-4-8-12-14/h3-12,16,18,22H,2H2,1H3/t16-,18-/m1/s1
SMILES: CCO[C@]1([C@@]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)(O)OC2=C(C=C(C=C2)O)C3CCCC3)CNC(C)(C)C
InChI: InChI=1S/C24H37NO9/c1-5-32-23(13-25-22(2,3)4)24(31,20(28)18(27)19(34-23)21(29)30)33-17-11-10-15(26)12-16(17)14-8-6-7-9-14/h10-12,14,18-20,25-28,31H,5-9,13H2,1-4H3,(H,29,30)/t18-,19+,20+,23-,24+/m1/s1
SMILES: C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=CC=NC4=CC=CC=C34)OC(=O)C5CC5
InChI: InChI=1S/C23H26N2O2/c1-2-15-14-25-12-10-17(15)13-21(25)22(27-23(26)16-7-8-16)19-9-11-24-20-6-4-3-5-18(19)20/h2-6,9,11,15-17,21-22H,1,7-8,10,12-14H2/t15-,17+,21+,22+/m1/s1
SMILES: CC1=C(OC2C1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)CC[C@H](C)COC(=O)C
InChI: InChI=1S/C31H46O5/c1-18(17-34-20(3)32)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26,28-29H,7,9-17H2,1-6H3/t18-,23-,24+,25-,26-,28?,29?,30-,31-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N6CCCC6)SCCSC(=O)OCCC#N
InChI: InChI=1S/C41H47N4O9PS2/c1-29-27-45(39(47)43-38(29)46)37-26-35(54-55(44-21-7-8-22-44)57-25-24-56-40(48)51-23-9-20-42)36(53-37)28-52-41(30-10-5-4-6-11-30,31-12-16-33(49-2)17-13-31)32-14-18-34(50-3)19-15-32/h4-6,10-19,27,35-37H,7-9,21-26,28H2,1-3H3,(H,43,46,47)/t35-,36+,37+,55?/m0/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C(=O)C5=CC=CO5
InChI: InChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12,17-19,21H,1,3,5,7-11,13-15H2,2H3/p+1/t17-,18-,19+,21-,24-/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H](C=C4COC(C)(C)OC)O)O)O)C
InChI: InChI=1S/C22H34O10/c1-21(2,26-5)28-9-11-8-13(23)12-6-7-27-19(15(11)12)31-20-17(25)16(24)18-14(30-20)10-29-22(3,4)32-18/h6-8,12-20,23-25H,9-10H2,1-5H3/t12-,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C[N+](C)(C)C)O)CCC4=CC(=O)C=C[C@@]34C
InChI: InChI=1S/C26H38NO5/c1-24-11-8-18(28)14-17(24)6-7-19-20(24)9-12-25(2)21(19)10-13-26(25,31)22(29)16-32-23(30)15-27(3,4)5/h8,11,14,19-21,31H,6-7,9-10,12-13,15-16H2,1-5H3/q+1/t19-,20-,21-,24+,25+,26-/m0/s1
SMILES: COC1=C(C=C2[C@H]3C[C@H]4[C@H](C(OC=C4C(=O)N3CCC2=C1)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O)CO)O)O)C=C)O
InChI: InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(31)15(14)10-34-25(12)36-22-21(30)20(29)19(9-27)35-24(22)32/h3,6,8,10,12,14,16,19-22,24-25,27-30,32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24-,25?/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H](C3=CC=CC=C32)F)OC
InChI: InChI=1S/C16H16FNO3S/c1-11-7-9-12(10-8-11)22(19,20)18-14-6-4-3-5-13(14)15(17)16(18)21-2/h3-10,15-16H,1-2H3/t15-,16+/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)N2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)O
InChI: InChI=1S/C18H23FN2O2/c19-13-5-6-14-17(11-13)23-20-18(14)12-7-9-21(10-8-12)15-3-1-2-4-16(15)22/h5-6,11-12,15-16,22H,1-4,7-10H2/t15-,16-/m0/s1
SMILES: CCCCC([C@H]1[C@@H](O1)C)OC(=O)[C@](C2=CC=CC=C2)(C(F)(F)F)OC
InChI: InChI=1S/C18H23F3O4/c1-4-5-11-14(15-12(2)24-15)25-16(22)17(23-3,18(19,20)21)13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3/t12-,14?,15+,17+/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)C=CC5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C6=CC=CC=C6)Cl
InChI: InChI=1S/C31H28Cl2N2O7/c1-34-28(39)30(32)15-20-18(10-11-19-24(20)27(38)35(26(19)37)17-7-5-4-6-8-17)21(31(30,33)29(34)40)12-9-16-13-22(41-2)25(36)23(14-16)42-3/h4-10,12-14,19-21,24,36H,11,15H2,1-3H3/t19-,20+,21-,24-,30+,31-/m0/s1
SMILES: CCC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@@H](C)CCCC(C)C)C)C
InChI: InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24-,25+,26+,27+,29+,30-/m0/s1
SMILES: C[C@]1(CC[C@@H]2[C@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)C(=O)OC)C(=O)OC)O2)C(=O)OC
InChI: InChI=1S/C23H30O7/c1-12-10-22-11-21(12,19(26)29-5)9-6-13(22)23-14(30-23)7-8-20(2,18(25)28-4)16(23)15(22)17(24)27-3/h13-16H,1,6-11H2,2-5H3/t13-,14-,15-,16-,20-,21+,22+,23-/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)CC#N
InChI: InChI=1S/C17H19N3O3S2/c1-11(2)12-3-5-13(6-4-12)20-14-9-25(22,23)10-15(14)24-17(20)19-16(21)7-8-18/h3-6,11,14-15H,7,9-10H2,1-2H3/t14-,15-/m0/s1
SMILES: CC1(O[C@@H]([C@@H]2[C@H](O1)[C@@H]3[C@H](O2)OC(O3)(C)C)CBr)C
InChI: InChI=1S/C12H19BrO5/c1-11(2)15-6(5-13)7-8(16-11)9-10(14-7)18-12(3,4)17-9/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)OCC3=CC=CC=C3)C#N
InChI: InChI=1S/C23H19N3O4S/c1-29-19-10-6-5-9-16(19)21-17(11-24)22(28)26-23(18(21)12-25)31-14-20(27)30-13-15-7-3-2-4-8-15/h2-10,17,21H,13-14H2,1H3,(H,26,28)/t17-,21+/m1/s1
SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CCC(=O)N
InChI: InChI=1S/C20H23FN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/p+1/t12-,14-,15+,20-/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CCCCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI: InChI=1S/C44H57N5O9S/c1-9-28-25-44(28,40(52)48-59(54,55)31-18-14-11-15-19-31)47-38(50)35-23-30(26-49(35)39(51)37(42(2,3)4)46-41(53)58-43(5,6)7)57-36-24-33(27-16-12-10-13-17-27)45-34-22-29(56-8)20-21-32(34)36/h9-10,12-13,16-17,20-22,24,28,30-31,35,37H,1,11,14-15,18-19,23,25-26H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30-,35+,37-,44-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)OCC(F)(F)F
InChI: InChI=1S/C18H22F3NO3/c1-12(13-7-3-2-4-8-13)22-16(23)14-9-5-6-10-15(14)17(24)25-11-18(19,20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,22,23)/t12-,14-,15+/m1/s1
SMILES: CSC1=NN2[C@@H]([C@H]3C(=O)CCC=C3NC2=N1)C4=CC(=CC=C4)F
InChI: InChI=1S/C16H15FN4OS/c1-23-16-19-15-18-11-6-3-7-12(22)13(11)14(21(15)20-16)9-4-2-5-10(17)8-9/h2,4-6,8,13-14H,3,7H2,1H3,(H,18,19,20)/t13-,14-/m1/s1
SMILES: CC1=CC(=C(C(=C1)OC)C#C[C@@]2(CCCC([C@@H]2CCC#C)(C)C)CO[Si](C)(C)C(C)(C)C)OC
InChI: InChI=1S/C30H46O3Si/c1-12-13-15-27-29(6,7)17-14-18-30(27,22-33-34(10,11)28(3,4)5)19-16-24-25(31-8)20-23(2)21-26(24)32-9/h1,20-21,27H,13-15,17-18,22H2,2-11H3/t27-,30-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC=C4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C
InChI: InChI=1S/C28H46O8S2/c1-18(2)8-7-9-19(3)21-12-14-28(6)23-11-10-20-16-24(35-37(29,30)31)25(36-38(32,33)34)17-26(20,4)22(23)13-15-27(21,28)5/h10,13,18-19,21,23-25H,7-9,11-12,14-17H2,1-6H3,(H,29,30,31)(H,32,33,34)/t19-,21-,23-,24+,25+,26+,27-,28+/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)C4=C(C(=C(C(=C4F)F)F)F)F)CN5CCC[C@H]5C(=O)OC(C)(C)C
InChI: InChI=1S/C35H37F5N2O6/c1-18-24(16-42-14-6-9-23(42)33(45)48-35(2,3)4)46-34(47-31(18)20-12-10-19(17-43)11-13-20)21-7-5-8-22(15-21)41-32(44)25-26(36)28(38)30(40)29(39)27(25)37/h5,7-8,10-13,15,18,23-24,31,34,43H,6,9,14,16-17H2,1-4H3,(H,41,44)/t18-,23+,24+,31+,34+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)N[C@H]2[C@H]([C@@H](OC([C@@H]2O)SC3C(C([C@H]([C@H](O3)CO)O)NC(=O)C4=CC=CC=C4)O)CO)O
InChI: InChI=1S/C26H32N2O10S/c29-11-15-19(31)17(27-23(35)13-7-3-1-4-8-13)21(33)25(37-15)39-26-22(34)18(20(32)16(12-30)38-26)28-24(36)14-9-5-2-6-10-14/h1-10,15-22,25-26,29-34H,11-12H2,(H,27,35)(H,28,36)/t15-,16+,17-,18?,19-,20-,21+,22?,25?,26?/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@@H]2[C@@H]3CCCC[C@]3(CCN2C/C=C/C4=CC=CC=C4)O)O
InChI: InChI=1S/C26H33NO3/c1-2-30-24-19-21(13-14-23(24)28)25-22-12-6-7-15-26(22,29)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28-29H,2,6-7,12,15-18H2,1H3/b11-8+/t22-,25+,26+/m0/s1
SMILES: CC(=O)C12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC(=CC=C6)Br
InChI: InChI=1S/C26H18BrNO3/c1-14(29)26-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)26)22-23(26)25(31)28(24(22)30)16-8-6-7-15(27)13-16/h2-13,21-23H,1H3/t21?,22-,23-,26?/m0/s1
SMILES: C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C21H28O14/c22-6-11-14(26)17(29)19(20(31)33-11)35-21-18(30)16(28)15(27)12(34-21)7-32-13(25)4-2-8-1-3-9(23)10(24)5-8/h1-5,11-12,14-24,26-31H,6-7H2/b4-2+/t11-,12-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1
SMILES: C=CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C33H35NO7/c1-2-3-12-19-39-33-28(34-31(36)25-17-10-11-18-26(25)32(34)37)30(40-21-24-15-8-5-9-16-24)29(35)27(41-33)22-38-20-23-13-6-4-7-14-23/h2,4-11,13-18,27-30,33,35H,1,3,12,19-22H2/t27-,28-,29-,30-,33-/m1/s1
SMILES: CCOC(=O)C1=C(N=C2CCCC(=O)[C@@H]2[C@H]1C3=CC=C(C=C3)F)C
InChI: InChI=1S/C19H20FNO3/c1-3-24-19(23)16-11(2)21-14-5-4-6-15(22)18(14)17(16)12-7-9-13(20)10-8-12/h7-10,17-18H,3-6H2,1-2H3/t17-,18+/m0/s1
SMILES: CC(C)CC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C3([C@H]4N2C5=CC=CC=C5C=C4)C(=O)C6=CC=CC=C6C3=O)C7=CC=C(C=C7)F
InChI: InChI=1S/C37H30FNO3/c1-22(2)21-23-11-13-26(14-12-23)34(40)33-32(25-15-18-27(38)19-16-25)37(35(41)28-8-4-5-9-29(28)36(37)42)31-20-17-24-7-3-6-10-30(24)39(31)33/h3-20,22,31-33H,21H2,1-2H3/t31-,32-,33+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@]2([C@@H]1OC3(CCCCC3)OC2=O)C(F)(F)F
InChI: InChI=1S/C14H17F3O5/c1-8(18)20-9-7-13(14(15,16)17)10(9)21-12(22-11(13)19)5-3-2-4-6-12/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1
SMILES: CCN(CC)CCOC(=O)[C@@H]1[C@H](OC2=CC=CC=C2O1)C3=CC=CC=C3
InChI: InChI=1S/C21H25NO4/c1-3-22(4-2)14-15-24-21(23)20-19(16-10-6-5-7-11-16)25-17-12-8-9-13-18(17)26-20/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CC(=O)NC4=NOC(=C4)C(C)(C)C)CCC5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C28H41N3O3/c1-26(2,3)22-16-23(30-34-22)29-24(32)15-17-7-9-19-18-8-10-21-28(5,14-12-25(33)31(21)6)20(18)11-13-27(17,19)4/h12,14,16-21H,7-11,13,15H2,1-6H3,(H,29,30,32)/t17-,18?,19?,20?,21?,27-,28-/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O
InChI: InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19?,20?,23?,24?,25-,26-,27?,28+,29-,31-,32+,33-,34-,35+/m0/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@@H]2[C@H]([C@H]([C@@H](O2)CO)F)O)C#N
InChI: InChI=1S/C10H10FN3O5/c11-6-5(3-15)19-9(7(6)16)14-2-4(1-12)8(17)13-10(14)18/h2,5-7,9,15-16H,3H2,(H,13,17,18)/t5-,6-,7-,9-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](C2=C(N=CN12)P(=O)(O)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H17N2O9P/c1-6(16)22-4-9-11(23-7(2)17)12(24-8(3)18)10-13(25(19,20)21)14-5-15(9)10/h5,9,11-12H,4H2,1-3H3,(H2,19,20,21)/t9-,11-,12-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H](C=O)[C@@]1([C@H](C[C@@H]2[C@]([C@H]1CC(=O)OC)(CO2)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C31H62O7Si3/c1-14-40(15-2,16-3)37-27(22-32)30(10)24(20-28(33)34-11)31(38-41(17-4,18-5)19-6)23-35-26(31)21-25(30)36-39(12,13)29(7,8)9/h22,24-27H,14-21,23H2,1-13H3/t24-,25-,26+,27-,30-,31+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@H]2O)CCC4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
InChI: InChI=1S/C19H32O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12?,13-,14?,15?,16?,17+,18-,19-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H](C(=O)[C@@H](O2)OCCO)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H26O10/c30-16-17-35-29-23(31)25(39-28(34)21-14-8-3-9-15-21)24(38-27(33)20-12-6-2-7-13-20)22(37-29)18-36-26(32)19-10-4-1-5-11-19/h1-15,22,24-25,29-30H,16-18H2/t22-,24-,25-,29-/m1/s1
SMILES: COC(=O)CC1=CC=CC(=C1)CC2=CC=CC(=C2)CC[C@@H]3[C@H](C(=O)O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C41H38O5/c1-44-39(42)28-33-16-12-15-32(27-33)26-31-14-11-13-30(25-31)23-24-38-37(40(43)46-38)29-45-41(34-17-5-2-6-18-34,35-19-7-3-8-20-35)36-21-9-4-10-22-36/h2-22,25,27,37-38H,23-24,26,28-29H2,1H3/t37-,38-/m1/s1
SMILES: C[C@@H]1[C@H](OC(=O)[C@@]2([C@H]1OC(=O)N[C@@H]2/C=C(\C)/C=C/COC(=O)N3C=CN=C3)C)C[C@@H](/C=C/I)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C31H36IN3O8/c1-20(6-5-15-40-30(38)35-14-13-33-19-35)16-26-31(3)27(43-29(37)34-26)21(2)25(42-28(31)36)17-24(11-12-32)41-18-22-7-9-23(39-4)10-8-22/h5-14,16,19,21,24-27H,15,17-18H2,1-4H3,(H,34,37)/b6-5+,12-11+,20-16+/t21-,24-,25-,26-,27+,31+/m1/s1
SMILES: C[C@H](CN1CC[C@]23[C@@H]4[C@]5(CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)C[C@@H]5C(C)(C)O)OC)CF.Cl
InChI: InChI=1S/C26H36FNO4.ClH/c1-15(13-27)14-28-10-9-25-20-16-5-6-17(29)21(20)32-22(25)26(31-4)8-7-24(25,19(28)11-16)12-18(26)23(2,3)30;/h5-6,15,18-19,22,29-30H,7-14H2,1-4H3;1H/t15-,18+,19+,22+,24+,25-,26+;/m0./s1
SMILES: C[C@]12CC/C(=N\OCCN3CCCC3)/C=C1CCC4C2CC[C@]5(C4CC[C@]5(C)O)C
InChI: InChI=1S/C26H42N2O2/c1-24-11-8-20(27-30-17-16-28-14-4-5-15-28)18-19(24)6-7-21-22(24)9-12-25(2)23(21)10-13-26(25,3)29/h18,21-23,29H,4-17H2,1-3H3/b27-20+/t21?,22?,23?,24-,25-,26-/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)[C@@H]([C@@H](CCCCCCCCCCCCC(C)C)O)O
InChI: InChI=1S/C51H100N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-38-46(57)53-43(40-61-51-47(52-42(4)55)50(60)49(59)45(39-54)62-51)48(58)44(56)37-34-31-28-25-23-22-24-27-30-33-36-41(2)3/h41,43-45,47-51,54,56,58-60H,5-40H2,1-4H3,(H,52,55)(H,53,57)/t43-,44+,45+,47+,48-,49+,50+,51+/m0/s1
SMILES: [2H]C1=CC([C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@]2(C1=O)[2H])CC[C@@H]4[C@H](C)CCCC(C)C)C)C)([2H])[2H]
InChI: InChI=1S/C27H44O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h7,10,18-24H,6,8-9,11-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,26-,27-/m1/s1/i10D,16D2,24D
SMILES: CN1C(=CC(=O)N(C1=O)C)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C14H19N3O3/c1-16-11(7-12(18)17(2)14(16)20)15-13(19)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3,(H,15,19)/t8-,9+,10-/m0/s1
SMILES: CCCCCCCC(=O)O[C@@H]/1[C@H]([C@@H]([C@]2(C=C[C@H]([C@@]([C@@H]2[C@H]([C@@]34[C@H](/C=C1/C)OC(=O)[C@@]3(O4)C)OC(=O)C)(C)O)O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C34H48O13/c1-9-10-11-12-13-14-24(39)46-25-18(2)17-23-34(33(8,47-34)30(40)45-23)29(44-21(5)37)27-31(6,16-15-22(38)32(27,7)41)28(43-20(4)36)26(25)42-19(3)35/h15-17,22-23,25-29,38,41H,9-14H2,1-8H3/b18-17-/t22-,23+,25+,26-,27-,28+,29-,31+,32-,33+,34+/m1/s1
SMILES: CN(CC1=CC=CC=C1)C(=O)S[C@@]2([C@@H](N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H27N3O4S/c1-32(22-24-13-7-3-8-14-24)30(36)39-31(25-15-9-4-10-16-25)28(21-23-11-5-2-6-12-23)33(29(31)35)26-17-19-27(20-18-26)34(37)38/h2-20,28H,21-22H2,1H3/t28-,31+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](OC23C(=C(C(=O)C(=C3Cl)Cl)Cl)Cl)C4=CC=CC=C4
InChI: InChI=1S/C21H14Cl4O2/c1-11-7-9-12(10-8-11)14-18(13-5-3-2-4-6-13)27-21(14)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC2=C(C=CC(=C2)F)[N+](=O)[O-]
InChI: InChI=1S/C15H19FN2O4/c1-10-4-2-3-5-12(10)17-15(19)9-22-14-8-11(16)6-7-13(14)18(20)21/h6-8,10,12H,2-5,9H2,1H3,(H,17,19)/t10-,12+/m1/s1
SMILES: C1CS[C@H]([C@H]([C@@H]1OCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)COCC8=CC=CC=C8
InChI: InChI=1S/C54H58O8S/c1-7-19-41(20-8-1)33-55-39-48-51(58-36-44-25-13-4-14-26-44)52(59-37-45-27-15-5-16-28-45)53(60-38-46-29-17-6-18-30-46)54(61-48)62-50-47(57-35-43-23-11-3-12-24-43)31-32-63-49(50)40-56-34-42-21-9-2-10-22-42/h1-30,47-54H,31-40H2/t47-,48-,49+,50+,51-,52+,53-,54+/m1/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CNCCCN4C=CN=C4
InChI: InChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10,14,16-19,22H,1,3-7,9,11-13H2,2H3/t16-,17-,18-,19-,21-/m1/s1
SMILES: CC(=O)CC(C)(C)[C@H]1[C@@H](OC(O1)(C)C)COCC2=CC=CC=C2
InChI: InChI=1S/C19H28O4/c1-14(20)11-18(2,3)17-16(22-19(4,5)23-17)13-21-12-15-9-7-6-8-10-15/h6-10,16-17H,11-13H2,1-5H3/t16-,17+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35)C(C)C
InChI: InChI=1S/C29H34O4/c1-17(2)19-13-12-18(3)14-28(19)33-29(31)24-15-23(24)25(30)16-22-20-8-4-6-10-26(20)32-27-11-7-5-9-21(22)27/h4-11,17-19,22-24,28H,12-16H2,1-3H3/t18-,19+,23+,24+,28-/m1/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OC(=O)C(C)(C)C)C(=O)O)C6=CC(=C(C(=C6)Cl)OC(=O)C(C)(C)C)C(=O)O)C)C
InChI: InChI=1S/C55H76Cl2O8/c1-31(2)14-12-15-32(3)41-20-21-42-38-19-18-36-26-33(22-24-54(36,10)43(38)23-25-55(41,42)11)16-13-17-37(34-27-39(48(58)59)46(44(56)29-34)64-50(62)52(4,5)6)35-28-40(49(60)61)47(45(57)30-35)65-51(63)53(7,8)9/h17,27-33,36,38,41-43H,12-16,18-26H2,1-11H3,(H,58,59)(H,60,61)/t32?,33-,36-,38-,41+,42-,43-,54-,55+/m0/s1
SMILES: C[C@H]1CC2C(CC[C@]3(C2CC[C@]3(C#CCCCCl)O)C)[C@@]4(C1=CC(=O)CC4)C
InChI: InChI=1S/C25H35ClO2/c1-17-15-19-20(23(2)11-7-18(27)16-22(17)23)8-12-24(3)21(19)9-13-25(24,28)10-5-4-6-14-26/h16-17,19-21,28H,4,6-9,11-15H2,1-3H3/t17-,19?,20?,21?,23+,24-,25-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)C=NNC(=O)[C@@H]2C[C@@H]2C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C24H30N2O/c1-16(2)18-8-6-17(7-9-18)15-25-26-23(27)22-14-21(22)19-10-12-20(13-11-19)24(3,4)5/h6-13,15-16,21-22H,14H2,1-5H3,(H,26,27)/t21-,22-/m1/s1
SMILES: CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C19H21NO5/c1-10(2)25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(9-12)16(15)18(22)23/h3-8,10,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,15+,16+/m1/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CN(C(=O)NC3=O)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O
InChI: InChI=1S/C23H25Cl2N2O14P3/c24-23(25,42(32,33)34)43(35,36)41-44(37,38)39-12-16-18(28)19(29)21(40-16)27-11-15(20(30)26-22(27)31)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-19,21,28-29H,12H2,(H,35,36)(H,37,38)(H,26,30,31)(H2,32,33,34)/t16-,18-,19-,21-/m1/s1
SMILES: COC1=C(C=C(C=C1)C[NH+]2CC[NH+](CC2)CC(=O)N3CCC[C@H]4[C@H]3CCCC4)OC
InChI: InChI=1S/C24H37N3O3/c1-29-22-10-9-19(16-23(22)30-2)17-25-12-14-26(15-13-25)18-24(28)27-11-5-7-20-6-3-4-8-21(20)27/h9-10,16,20-21H,3-8,11-15,17-18H2,1-2H3/p+2/t20-,21+/m0/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38+,39+,40+,41-,42-,43-/m1/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@]([C@@]3(C(=[NH+]2)N)C#N)(C)C4=CC=CC=C4)C#N
InChI: InChI=1S/C17H16N4O2/c1-11-8-22-17(23-11)16(10-19)14(2,12-6-4-3-5-7-12)15(16,9-18)13(20)21-17/h3-7,11H,8H2,1-2H3,(H2,20,21)/p+1/t11-,14-,15-,16+,17-/m0/s1
SMILES: CC(=O)[C@]12[C@H](N1C(=O)C)C[C@H]3[C@@]2(CC[C@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI: InChI=1S/C23H33NO3/c1-13(25)23-20(24(23)14(2)26)12-19-17-6-5-15-11-16(27)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20,27H,6-12H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+,24?/m0/s1
SMILES: CCC1=CC=CC(=C1NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C
InChI: InChI=1S/C21H26N2O5/c1-3-14-8-6-7-13(2)19(14)22-17(24)12-28-18(25)11-23-20(26)15-9-4-5-10-16(15)21(23)27/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,22,24)/t15-,16-/m0/s1
SMILES: C1CC[C@@H]([C@H](C1)NC(=O)OCC2=CC=CC=C2)[Se](=O)C3=CC=CC=C3
InChI: InChI=1S/C20H23NO3Se/c22-20(24-15-16-9-3-1-4-10-16)21-18-13-7-8-14-19(18)25(23)17-11-5-2-6-12-17/h1-6,9-12,18-19H,7-8,13-15H2,(H,21,22)/t18-,19-,25?/m0/s1
SMILES: C1CC(=O)[C@]2([C@@H]1N(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H21NO/c22-19-12-11-18-20(19,17-9-5-2-6-10-17)13-14-21(18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2/t18-,20+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+]2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C21H32N4O3/c1-15-5-4-6-20(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)18-7-9-19(10-8-18)25(27)28/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,22,26)/p+1/t15-,16-,17-,20-/m1/s1
SMILES: CC(CCCC(C)[C@H]1C(=O)CC2[C@@]1(CCC3C2CCC4=CC(=O)C=C[C@]34C)C)CO
InChI: InChI=1S/C27H40O3/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h10,12,14,17-18,21-23,25,28H,5-9,11,13,15-16H2,1-4H3/t17?,18?,21?,22?,23?,25-,26-,27-/m0/s1
SMILES: COC1=CC2=C(C=C1)N(C3=NC=NC(=C23)N)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI: InChI=1S/C16H18N4O4/c1-23-8-2-3-10-9(4-8)14-15(17)18-7-19-16(14)20(10)13-5-11(22)12(6-21)24-13/h2-4,7,11-13,21-22H,5-6H2,1H3,(H2,17,18,19)/t11-,12+,13+/m0/s1
SMILES: C1CC[C@@H]2[C@H](CC1)SC(=C2C#N)N3C(=NC=N3)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C19H18N4O2S/c20-9-14-13-4-2-1-3-5-17(13)26-19(14)23-18(21-10-22-23)12-6-7-15-16(8-12)25-11-24-15/h6-8,10,13,17H,1-5,11H2/t13-,17-/m0/s1
SMILES: COC1=C(C=C(C=C1)Cl)N2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CC#N
InChI: InChI=1S/C15H14ClN3O4S2/c1-23-12-3-2-9(16)6-10(12)19-11-7-25(21,22)8-13(11)24-15(19)18-14(20)4-5-17/h2-3,6,11,13H,4,7-8H2,1H3/t11-,13-/m1/s1