EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CSC1=CC=CC(=C1)NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C=C
InChI: InChI=1S/C18H25N3S2/c1-3-13-12-21-8-7-14(13)9-16(21)11-19-18(22)20-15-5-4-6-17(10-15)23-2/h3-6,10,13-14,16H,1,7-9,11-12H2,2H3,(H2,19,20,22)/p+1/t13-,14-,16+/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)OCC=C)CSC5=CC=CC=C5
InChI: InChI=1S/C36H37NO5S/c1-3-19-40-36(39)37-22-27-9-7-10-29(20-27)30-11-8-12-31(21-30)35-41-33(24-43-32-13-5-4-6-14-32)25(2)34(42-35)28-17-15-26(23-38)16-18-28/h3-18,20-21,25,33-35,38H,1,19,22-24H2,2H3,(H,37,39)/t25-,33+,34+,35+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)NP(=O)(N3CC3(C)C)N4CC4(C)C)OC(=O)C
InChI: InChI=1S/C21H32N5O7P/c1-13(27)31-10-16-15(32-14(2)28)9-18(33-16)24-8-7-17(22-19(24)29)23-34(30,25-11-20(25,3)4)26-12-21(26,5)6/h7-8,15-16,18H,9-12H2,1-6H3,(H,22,23,29,30)/t15-,16+,18+,25?,26?,34?/m0/s1
SMILES: C1C[C@@H]2[C@H](C1)[C@@H]\3C[C@H]2[C@H](/C3=N/OCCC4=CC=CC=C4)CN5CCOCC5
InChI: InChI=1S/C23H32N2O2/c1-2-5-17(6-3-1)9-12-27-24-23-21-15-20(18-7-4-8-19(18)21)22(23)16-25-10-13-26-14-11-25/h1-3,5-6,18-22H,4,7-16H2/b24-23+/t18-,19+,20-,21+,22-/m1/s1
SMILES: C1C[C@H]2[C@@H]3[C@@H](CCN([C@@H]3C1)CC4=CC=CC=C4)CC2=O
InChI: InChI=1S/C18H23NO/c20-17-11-14-9-10-19(12-13-5-2-1-3-6-13)16-8-4-7-15(17)18(14)16/h1-3,5-6,14-16,18H,4,7-12H2/t14-,15+,16+,18-/m0/s1
SMILES: CCCCOC1=C(C=C(C=C1)[C@H]2[C@@H]3C(=NC4=C(N2)C=C(C(=C4)C)C)CC(CC3=O)(C)C)OC
InChI: InChI=1S/C28H36N2O3/c1-7-8-11-33-24-10-9-19(14-25(24)32-6)27-26-22(15-28(4,5)16-23(26)31)29-20-12-17(2)18(3)13-21(20)30-27/h9-10,12-14,26-27,30H,7-8,11,15-16H2,1-6H3/t26-,27+/m1/s1
SMILES: CC(=O)OCCC1=C(N2[C@H](C1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C19H20N2O6/c1-11(22)27-8-7-13-10-14-16(18(24)21(14)17(13)19(25)26)20-15(23)9-12-5-3-2-4-6-12/h2-6,14,16H,7-10H2,1H3,(H,20,23)(H,25,26)/t14-,16+/m1/s1
SMILES: CC1([C@H]2CC[C@H]([C@@H]1C2)CN([C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)CO)OC)C(=O)NCCO)C(=O)CC5=CC=CC=C5)C
InChI: InChI=1S/C35H45IN2O7/c1-35(2)25-10-9-23(26(35)18-25)19-38(31(41)15-21-7-5-4-6-8-21)28-16-24(34(43)37-11-12-39)17-29(32(28)42)45-33-27(36)13-22(20-40)14-30(33)44-3/h4-8,13-14,17,23,25-26,28-29,32,39-40,42H,9-12,15-16,18-20H2,1-3H3,(H,37,43)/t23-,25-,26-,28+,29-,32-/m0/s1
SMILES: CCCOC1=CC(=C(C=C1)[C@H]2[C@@H](C(=C)NC(=S)N2)C(=O)OC(C)(C)C)OCCC
InChI: InChI=1S/C22H32N2O4S/c1-7-11-26-15-9-10-16(17(13-15)27-12-8-2)19-18(14(3)23-21(29)24-19)20(25)28-22(4,5)6/h9-10,13,18-19H,3,7-8,11-12H2,1-2,4-6H3,(H2,23,24,29)/t18-,19+/m1/s1
SMILES: CC(=O)[C@]1([C@@H](C[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)O
InChI: InChI=1S/C23H36O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17-,18+,19+,20+,21-,22-,23+/m0/s1
SMILES: C1CCC(CC1)C[C@H]2[C@H](C(=O)O[C@H](CCCC(=O)OC[C@@H](C(=O)N2)NC(=O)[C@H](CC3=CC=CC=C3)N[C@@H]4CN5CCC4CC5)CN6CCOCC6)O
InChI: InChI=1S/C39H59N5O8/c45-35-13-7-12-30(24-44-18-20-50-21-19-44)52-39(49)36(46)31(22-27-8-3-1-4-9-27)41-38(48)34(26-51-35)42-37(47)32(23-28-10-5-2-6-11-28)40-33-25-43-16-14-29(33)15-17-43/h2,5-6,10-11,27,29-34,36,40,46H,1,3-4,7-9,12-26H2,(H,41,48)(H,42,47)/t30-,31+,32+,33-,34+,36-/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=C1OC)O)OC
InChI: InChI=1S/C39H54N6O10/c1-18-31(50-10)20-15-23-28-27-21(32(51-11)19(2)34(53-13)30(27)47)14-22(44(28)9)24(16-40)45(23)25(26(20)29(46)33(18)52-12)17-41-35(42-36(48)54-38(3,4)5)43-37(49)55-39(6,7)8/h22-25,28,46-47H,14-15,17H2,1-13H3,(H2,41,42,43,48,49)/t22-,23-,24-,25-,28-/m0/s1
SMILES: CC1(O[C@H]([C@H](O1)CO[Si](C)(C)C(C)(C)C)CNCC2=CC=CC=C2)C
InChI: InChI=1S/C20H35NO3Si/c1-19(2,3)25(6,7)22-15-18-17(23-20(4,5)24-18)14-21-13-16-11-9-8-10-12-16/h8-12,17-18,21H,13-15H2,1-7H3/t17-,18+/m0/s1
SMILES: C[C@H]1C([C@H]([C@@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[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: C1OC2=C(O1)C=C(C=C2)N3C(=O)[C@H]4[C@@H](C3=O)C5(C(=O)C6=CC=CC=C6C5=O)O[C@H]4C7=CC=C(C=C7)Cl
InChI: InChI=1S/C27H16ClNO7/c28-14-7-5-13(6-8-14)22-20-21(27(36-22)23(30)16-3-1-2-4-17(16)24(27)31)26(33)29(25(20)32)15-9-10-18-19(11-15)35-12-34-18/h1-11,20-22H,12H2/t20-,21-,22-/m0/s1
SMILES: CC1([C@@H]2CC[C@H]1C(=O)[C@H]2[Te][C@H]3[C@H]4CC[C@@H](C3=O)C4(C)C)C
InChI: InChI=1S/C18H26O2Te/c1-17(2)9-5-7-11(17)15(13(9)19)21-16-12-8-6-10(14(16)20)18(12,3)4/h9-12,15-16H,5-8H2,1-4H3/t9-,10-,11+,12+,15-,16-/m0/s1
SMILES: CCOC1C[C@]2(C[C@@]3(C[C@H]4[C@H]([C@@H]([C@@H]3[C@]25[C@@H]4OC(O5)(C)C)COCC6=CC=CC=C6)CCO)O)CO1
InChI: InChI=1S/C28H40O7/c1-4-32-22-13-26(17-33-22)16-27(30)12-20-19(10-11-29)21(15-31-14-18-8-6-5-7-9-18)23(27)28(26)24(20)34-25(2,3)35-28/h5-9,19-24,29-30H,4,10-17H2,1-3H3/t19-,20+,21+,22?,23+,24-,26+,27-,28+/m1/s1
SMILES: C[C@@]12CC[C@H](C[C@H]1CC[C@H]3[C@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CCN5CCCCC5
InChI: InChI=1S/C27H43NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h19-23H,3-18H2,1-2H3/t19-,20-,21-,22+,23-,26-,27+/m1/s1
SMILES: CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)O)O
InChI: InChI=1S/C31H38O6/c1-2-3-4-14-21-35-30-29(34)28(33)27(32)26(37-30)22-36-31(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h5-13,15-20,26-30,32-34H,2-4,14,21-22H2,1H3/t26-,27-,28+,29-,30-/m1/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC(=CC=C3)OCC(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C23H20ClNO4/c1-14-4-2-7-19-21(14)23(28)25(22(19)27)17-5-3-6-18(12-17)29-13-20(26)15-8-10-16(24)11-9-15/h2-6,8-12,14,19,21H,7,13H2,1H3/t14-,19-,21+/m1/s1
SMILES: C1C[C@@H]2[C@@H]3C[C@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=C(C=C5)O
InChI: InChI=1S/C22H28N2O4/c25-17-6-4-14(5-7-17)22(27)28-18-8-9-23-12-15-10-16(20(23)11-18)13-24-19(15)2-1-3-21(24)26/h4-7,15-16,18-20,25H,1-3,8-13H2/t15-,16-,18+,19-,20+/m1/s1
SMILES: CCCCCC#CC[C@H]([C@@H]1[C@@H](OC(O1)(C)C)[C@@H]([C@H]2COC(O2)(C)C)O)O
InChI: InChI=1S/C20H34O6/c1-6-7-8-9-10-11-12-14(21)17-18(26-20(4,5)25-17)16(22)15-13-23-19(2,3)24-15/h14-18,21-22H,6-9,12-13H2,1-5H3/t14-,15-,16-,17-,18+/m1/s1
SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=C3C=CNC3=NC=C2)C(=O)NCC4=C5C=CC=CC5=CS4
InChI: InChI=1S/C24H27N5OS/c1-16-9-12-29(24(30)27-13-22-18-6-4-3-5-17(18)15-31-22)14-21(16)28(2)20-8-11-26-23-19(20)7-10-25-23/h3-8,10-11,15-16,21H,9,12-14H2,1-2H3,(H,25,26)(H,27,30)/t16-,21+/m1/s1
SMILES: CNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI: InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NC2=CC(=C(C=C2)F)Cl)C(=O)[O-])C
InChI: InChI=1S/C16H17ClFNO3/c1-8-5-11(12(16(21)22)6-9(8)2)15(20)19-10-3-4-14(18)13(17)7-10/h3-4,7,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/p-1/t11-,12-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@@H]4[C@@]1([C@@H]2C3(C)C)C(=O)C5=C4CC6(CC5)OCCO6
InChI: InChI=1S/C20H26O3/c1-17(2)13-5-6-18(3)16(17)20(18)14(13)12-10-19(22-8-9-23-19)7-4-11(12)15(20)21/h13-14,16H,4-10H2,1-3H3/t13-,14+,16+,18+,20-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OCC2=CC=C(C=C2)OC)CO)O)O
InChI: InChI=1S/C16H23NO7/c1-9(19)17-13-15(21)14(20)12(7-18)24-16(13)23-8-10-3-5-11(22-2)6-4-10/h3-6,12-16,18,20-21H,7-8H2,1-2H3,(H,17,19)/t12-,13+,14+,15-,16-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC(=CC1=O)NC2=C(C=CC(=C2)Cl)Cl)C
InChI: InChI=1S/C16H17Cl2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-13-7-10(17)4-5-12(13)18/h4-5,7-9,15,19H,3,6H2,1-2H3/t9-,15+/m1/s1
SMILES: CCCCC(C(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)(F)F
InChI: InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17,24H,2-13H2,1H3,(H,26,27)/t14-,15-,17-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]2[C@@H](CO[C@@H](O2)C3=CC=CO3)O[C@@H]1OC4=CC=CC=C4OC)O
InChI: InChI=1S/C20H23NO8/c1-11(22)21-16-17(23)18-15(10-26-19(29-18)14-8-5-9-25-14)28-20(16)27-13-7-4-3-6-12(13)24-2/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)/t15-,16-,17-,18+,19+,20+/m1/s1
SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2C61C7=CC=CC=C75
InChI: InChI=1S/C21H14Br4O5S.C21H22N2O2/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21;24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h3-8,26-27H,1-2H3;1-5,13,16-17,19-20H,6-11H2/t;13-,16-,17-,19-,20-,21?/m.0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]2[C@@H]([C@H](O1)OC(=O)C)OC(O2)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C13H19N3O7/c1-6(17)19-5-8-9(15-16-14)10-11(23-13(3,4)22-10)12(21-8)20-7(2)18/h8-12H,5H2,1-4H3/t8-,9-,10+,11+,12+/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C6=C(C=N5)C(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C42H48N5O8P/c1-29(2)46(30(3)4)56(53-25-11-24-43)55-39-26-41(45-37-14-10-15-38(47(48)49)36(37)27-44-45)54-40(39)28-52-42(31-12-8-7-9-13-31,32-16-20-34(50-5)21-17-32)33-18-22-35(51-6)23-19-33/h7-10,12-23,27,29-30,39-41H,11,25-26,28H2,1-6H3/t39-,40+,41+,56?/m0/s1
SMILES: C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)C1=NC=CC=N1
InChI: InChI=1S/C51H48N6O6/c58-30-31-62-39-19-10-18-38(33-39)46-51(40-32-35(22-23-41(40)54-49(51)61)21-20-34-12-4-1-5-13-34)42(47(59)55-26-28-56(29-27-55)50-52-24-11-25-53-50)44-48(60)63-45(37-16-8-3-9-17-37)43(57(44)46)36-14-6-2-7-15-36/h2-3,6-12,14-19,22-25,32-33,42-46,58H,1,4-5,13,26-31H2,(H,54,61)/t42-,43-,44-,45+,46+,51-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Br)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H27BrO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21H2/t26-,27-,28+,29-,30-/m1/s1
SMILES: C[C@@H]\1[C@H](O[Si](/C1=C/C=C)(C)C)[C@@H](C)COCC2=CC=CC=C2
InChI: InChI=1S/C19H28O2Si/c1-6-10-18-16(3)19(21-22(18,4)5)15(2)13-20-14-17-11-8-7-9-12-17/h6-12,15-16,19H,1,13-14H2,2-5H3/b18-10+/t15-,16-,19+/m0/s1
SMILES: C[C@H]1CCCCCCCCCC[C@H]([C@@H]([C@@H](/C=C/C(=O)O1)O)O)O
InChI: InChI=1S/C18H32O5/c1-14-10-8-6-4-2-3-5-7-9-11-15(19)18(22)16(20)12-13-17(21)23-14/h12-16,18-20,22H,2-11H2,1H3/b13-12+/t14-,15+,16+,18-/m0/s1
SMILES: C1C[C@@H]2[C@@H](N(N=C2/C(=C/C3=CC=CC=C3)/C1)C(=S)N)C4=CC=CC=C4
InChI: InChI=1S/C21H21N3S/c22-21(25)24-20(16-10-5-2-6-11-16)18-13-7-12-17(19(18)23-24)14-15-8-3-1-4-9-15/h1-6,8-11,14,18,20H,7,12-13H2,(H2,22,25)/b17-14+/t18-,20-/m0/s1
SMILES: C/C(=C\C(=O)O)/[C@@]1([C@H](OC(O1)(C)C)CCOCC2=CC=C(C=C2)OC)C
InChI: InChI=1S/C20H28O6/c1-14(12-18(21)22)20(4)17(25-19(2,3)26-20)10-11-24-13-15-6-8-16(23-5)9-7-15/h6-9,12,17H,10-11,13H2,1-5H3,(H,21,22)/b14-12+/t17-,20-/m1/s1
SMILES: CCCC[C@]1([C@H]([C@H](C(=O)O1)C2CCCN2C(=O)OC(C)(C)C)O)OCC
InChI: InChI=1S/C19H33NO6/c1-6-8-11-19(24-7-2)15(21)14(16(22)25-19)13-10-9-12-20(13)17(23)26-18(3,4)5/h13-15,21H,6-12H2,1-5H3/t13?,14-,15+,19+/m1/s1
SMILES: COCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC(=C(C=C3)F)Cl
InChI: InChI=1S/C14H14ClFN2O4S2/c1-22-5-13(19)17-14-18(8-2-3-10(16)9(15)4-8)11-6-24(20,21)7-12(11)23-14/h2-4,11-12H,5-7H2,1H3/t11-,12+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC6=CC=CC=C65)O)C(=O)NC4=O
InChI: InChI=1S/C27H21NO5/c1-12-10-20(30)23-18(25(12)31)11-17-15(7-8-16-21(17)27(33)28-26(16)32)24(23)22-14-5-3-2-4-13(14)6-9-19(22)29/h2-7,9-10,16-17,21,24,29H,8,11H2,1H3,(H,28,32,33)/t16-,17+,21-,24+/m0/s1
SMILES: CCC[C@H]1CCCCC[C@@H](C(=O)CCC(=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]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=O)/C=C/C4=CC=CC=C4)O
InChI: InChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-29(44)30(45)20-22-32(46)51-23-31-37(56-33(47)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)35(49)41(55-31)58-39-34(48)36(53-26(5)43)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28-29,31,34-39,41-42,44,48-49H,6,9,12-14,17-18,20,22-23H2,1-5H3/b21-19+,24-7+/t25-,28+,29+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CN3CCN(CC3)C(=O)CC4=NC(=CS4)C
InChI: InChI=1S/C20H29N5O3S/c1-14-5-3-4-6-20(14)18(27)25(19(28)22-20)13-23-7-9-24(10-8-23)17(26)11-16-21-15(2)12-29-16/h12,14H,3-11,13H2,1-2H3,(H,22,28)/t14-,20-/m0/s1
SMILES: C[C@H](/C=C/C(C)CO)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@@H](C4)O)C)O)C)O
InChI: InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3/b6-5+/t15?,16-,17+,18-,19+,20-,21?,22+,23-,24-,25-,26-/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@@H]3CCCC[C@]3(CCN2C(=O)C4=CC=CO4)O
InChI: InChI=1S/C22H27NO5/c1-26-15-8-9-18(27-2)16(14-15)20-17-6-3-4-10-22(17,25)11-12-23(20)21(24)19-7-5-13-28-19/h5,7-9,13-14,17,20,25H,3-4,6,10-12H2,1-2H3/t17-,20+,22+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O[C@H](O1)C4=CC=CC=C4
InChI: InChI=1S/C20H22O6/c21-16-17(22)20(23-11-13-7-3-1-4-8-13)25-15-12-24-19(26-18(15)16)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17-,18-,19-,20+/m0/s1
SMILES: CCC[C@@H]1CC(=CCC[C@H]1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)OCC
InChI: InChI=1S/C24H31O2P/c1-3-12-20-19-21(26-4-2)13-11-18-24(20)27(25,22-14-7-5-8-15-22)23-16-9-6-10-17-23/h5-10,13-17,20,24H,3-4,11-12,18-19H2,1-2H3/t20-,24-/m1/s1
SMILES: CC(C)(C)C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C(=O)N[C@@H]4CCC[C@@H]4C(=O)NO
InChI: InChI=1S/C25H30N4O3/c1-25(2,3)24-27-20-8-4-5-10-21(20)29(24)15-16-11-13-17(14-12-16)22(30)26-19-9-6-7-18(19)23(31)28-32/h4-5,8,10-14,18-19,32H,6-7,9,15H2,1-3H3,(H,26,30)(H,28,31)/t18-,19+/m0/s1
SMILES: COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CC[C@@H]5[C@@H](C4)OCC(=O)N5
InChI: InChI=1S/C21H24N6O3/c1-29-16-4-2-3-15(9-16)24-21-20-14(5-8-27(20)23-13-22-21)10-26-7-6-17-18(11-26)30-12-19(28)25-17/h2-5,8-9,13,17-18H,6-7,10-12H2,1H3,(H,25,28)(H,22,23,24)/t17-,18-/m1/s1
SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C16H16N2O6/c1-24-12-7-10(18(22)23)4-5-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)/t8-,9+,13-,14+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C3=CC=CC4=C3C2=CC=C4)SC5=CC=C(C=C5)F
InChI: InChI=1S/C25H20FNO2S2/c1-16-8-14-20(15-9-16)31(28,29)27-24-21-6-2-4-17-5-3-7-22(23(17)21)25(24)30-19-12-10-18(26)11-13-19/h2-15,24-25,27H,1H3/t24-,25-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)CCNC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC(=CC=C5)C=CCO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)OC7(O4)CC8=CC=CC=C8C7
InChI: InChI=1S/C46H59N3O16/c1-44(2,3)62-33(53)14-13-29(23-50)48-32(52)15-16-47-43(58)46-21-30-37-38(64-45(63-37)19-27-11-4-5-12-28(27)20-45)40(46)65-49(39(46)41(57)60-30)22-26-9-6-8-25(18-26)10-7-17-59-42-36(56)35(55)34(54)31(24-51)61-42/h4-12,18,29-31,34-40,42,50-51,54-56H,13-17,19-24H2,1-3H3,(H,47,58)(H,48,52)/t29-,30+,31+,34-,35-,36+,37-,38-,39-,40+,42-,46-/m0/s1
SMILES: CC(C)O.CC(C)O.CC(C)O.COC1=CC=CC=C1C[N@@+]2(CCC[C@H]2C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[O-].[Ti]
InChI: InChI=1S/C25H27NO3.3C3H8O.Ti/c1-29-23-16-9-8-11-20(23)19-26(28)18-10-17-24(26)25(27,21-12-4-2-5-13-21)22-14-6-3-7-15-22;3*1-3(2)4;/h2-9,11-16,24,27H,10,17-19H2,1H3;3*3-4H,1-2H3;/t24-,26+;;;;/m0..../s1
SMILES: C[C@@]12CC[C@@H](C1)C([C@H]2NCC(=O)N(C3CCCCC3)C4=CC=CC=C4)(C)C
InChI: InChI=1S/C24H36N2O/c1-23(2)18-14-15-24(3,16-18)22(23)25-17-21(27)26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4,6-7,10-11,18,20,22,25H,5,8-9,12-17H2,1-3H3/t18-,22+,24+/m0/s1
SMILES: C[C@H]1CCC[C@@H]1OC(=O)C2=C(NC(=O)N[C@@H]2C3=CC=C(C=C3)C)C
InChI: InChI=1S/C19H24N2O3/c1-11-7-9-14(10-8-11)17-16(13(3)20-19(23)21-17)18(22)24-15-6-4-5-12(15)2/h7-10,12,15,17H,4-6H2,1-3H3,(H2,20,21,23)/t12-,15-,17+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C3=NN=C(O3)C4=CC=CS4
InChI: InChI=1S/C19H22N4O5S/c1-11-6-3-4-8-19(11)17(25)23(18(26)20-19)10-14(24)27-12(2)15-21-22-16(28-15)13-7-5-9-29-13/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,20,26)/t11-,12-,19+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)Br)C(=O)[O-]
InChI: InChI=1S/C15H15BrN2O3S/c16-8-5-6-11-12(7-8)22-15(17-11)18-13(19)9-3-1-2-4-10(9)14(20)21/h5-7,9-10H,1-4H2,(H,20,21)(H,17,18,19)/p-1/t9-,10-/m1/s1
SMILES: C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C)O)C)C
InChI: InChI=1S/C21H34O2/c1-13-11-15(22)12-14-5-6-16-17-8-10-20(3,23)19(17,2)9-7-18(16)21(13,14)4/h13-14,16-18,23H,5-12H2,1-4H3/t13-,14-,16-,17-,18-,19-,20-,21-/m0/s1
SMILES: C[C@H](CCC(C(C)(CO)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI: InChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22?,23+,24+,25+,26?,27-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@@H]4[C@@H]([C@@H](O3)C5=CC=C(C=C5)F)C(=O)N(C4=O)C6=CC(=C(C=C6)Cl)Cl
InChI: InChI=1S/C26H14Cl2FNO5/c27-17-10-9-14(11-18(17)28)30-24(33)19-20(25(30)34)26(35-21(19)12-5-7-13(29)8-6-12)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](N1S(=O)(=O)C2=CC=C(C=C2)C)[C@](C)(C=C)O)C3=CC=CC=C3
InChI: InChI=1S/C21H25NO4S/c1-5-21(4,23)20-22(27(24,25)18-13-11-15(2)12-14-18)16(3)19(26-20)17-9-7-6-8-10-17/h5-14,16,19-20,23H,1H2,2-4H3/t16-,19-,20-,21-/m0/s1
SMILES: C1CC[C@]2([C@H](C1)[C@@H](C3=C(O2)C=CC(=C3)[N+](=O)[O-])C#CC4=CC=CC=C4)N5CCOCC5
InChI: InChI=1S/C25H26N2O4/c28-27(29)20-10-12-24-22(18-20)21(11-9-19-6-2-1-3-7-19)23-8-4-5-13-25(23,31-24)26-14-16-30-17-15-26/h1-3,6-7,10,12,18,21,23H,4-5,8,13-17H2/t21-,23-,25+/m1/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@@H]2[C@H](NC(=O)NC2=C)C3=CC=CC=C3Br
InChI: InChI=1S/C19H18BrN3O3/c1-11-16(18(24)22-14-9-5-6-10-15(14)26-2)17(23-19(25)21-11)12-7-3-4-8-13(12)20/h3-10,16-17H,1H2,2H3,(H,22,24)(H2,21,23,25)/t16-,17+/m0/s1
SMILES: CN1C2=C([C@H]3[C@H](COC4=C3C=C(C=C4)Br)CO2)C(=O)N(C1=O)C
InChI: InChI=1S/C16H15BrN2O4/c1-18-14(20)13-12-8(7-23-15(13)19(2)16(18)21)6-22-11-4-3-9(17)5-10(11)12/h3-5,8,12H,6-7H2,1-2H3/t8-,12+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)Cl
InChI: InChI=1S/C20H18ClNO2/c1-24-20(23)13-7-5-12(6-8-13)19-16-4-2-3-15(16)17-11-14(21)9-10-18(17)22-19/h2-3,5-11,15-16,19,22H,4H2,1H3/t15-,16-,19+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=S)N/N=C(/C)\C2=C(SN=C2C)N
InChI: InChI=1S/C15H25N5S2/c1-8-6-5-7-12(9(8)2)17-15(21)19-18-10(3)13-11(4)20-22-14(13)16/h8-9,12H,5-7,16H2,1-4H3,(H2,17,19,21)/b18-10-/t8-,9+,12-/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)NC(=O)C4=CC=CC=C4)CN5CCN(CC5)C6=NC=CC=N6
InChI: InChI=1S/C34H37N5O4/c1-24-30(22-38-18-20-39(21-19-38)34-35-16-5-17-36-34)42-33(43-31(24)26-10-8-25(23-40)9-11-26)28-12-14-29(15-13-28)37-32(41)27-6-3-2-4-7-27/h2-17,24,30-31,33,40H,18-23H2,1H3,(H,37,41)/t24-,30+,31+,33+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)CC4=CC=CO4
InChI: InChI=1S/C14H13NO3/c16-13-11-8-3-4-9(6-8)12(11)14(17)15(13)7-10-2-1-5-18-10/h1-5,8-9,11-12H,6-7H2/t8-,9+,11-,12-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)[Se]C2=CC=CC=C2)O[C@@H]3[C@H]([C@H]([C@H]([C@H](O3)C)OC)O[Si](C)(C)C(C)(C)C)I)OC(=O)C
InChI: InChI=1S/C27H43IO8SeSi/c1-15-20(31-7)22(36-38(8,9)27(4,5)6)19(28)26(33-15)35-23-21(34-17(3)29)16(2)32-25(30)24(23)37-18-13-11-10-12-14-18/h10-16,19-26,30H,1-9H3/t15-,16-,19+,20+,21+,22-,23+,24-,25+,26-/m1/s1
SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5C(N6)O)O)OC)O)OC)OC)O)COC
InChI: InChI=1S/C25H42N2O8/c1-6-27-10-22(11-32-2)13(28)7-14(33-3)25-12-8-24(31)15(34-4)9-23(30,16(12)21(29)26-24)17(20(25)27)18(35-5)19(22)25/h12-21,26,28-31H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20?,21?,22+,23-,24+,25+/m1/s1
SMILES: CCOC(=O)C1=NN[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C14H11ClN4O6/c1-2-25-14(22)11-9-10(16-17-11)13(21)18(12(9)20)6-3-4-7(15)8(5-6)19(23)24/h3-5,9-10,16H,2H2,1H3/t9-,10+/m0/s1
SMILES: CCN(CC)C(=S)O[C@H]1CC(O[C@@H]1COCC2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C19H27NO5S/c1-4-20(5-2)19(26)25-16-11-18(23-14(3)21)24-17(16)13-22-12-15-9-7-6-8-10-15/h6-10,16-18H,4-5,11-13H2,1-3H3/t16-,17+,18?/m0/s1
SMILES: CC1=CC(=O)[C@@H]2CC=C([C@@H]([C@@]2(C1=O)Br)C3=CC(=C(C(=C3)Br)O)OC)C=C
InChI: InChI=1S/C20H18Br2O4/c1-4-11-5-6-13-15(23)7-10(2)19(25)20(13,22)17(11)12-8-14(21)18(24)16(9-12)26-3/h4-5,7-9,13,17,24H,1,6H2,2-3H3/t13-,17+,20-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CNC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C20H25F3N2O4/c1-12-4-3-5-16(13(12)2)25-17(26)11-29-18(27)10-24-19(28)14-6-8-15(9-7-14)20(21,22)23/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,24,28)(H,25,26)/t12-,13+,16-/m0/s1
SMILES: C[C@@H]1/C=C\[C@@H](O[Si](O[C@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)(C)C)CC[C@@H](C[C@@H]4CCC[C@@H](O4)CI)OCC5=CC=C(C=C5)OC
InChI: InChI=1S/C43H61IO6Si2/c1-33-21-24-36(27-28-37(29-38-15-14-16-39(30-44)48-38)46-31-34-22-25-35(45-5)26-23-34)49-51(6,7)50-42(33)32-47-52(43(2,3)4,40-17-10-8-11-18-40)41-19-12-9-13-20-41/h8-13,17-26,33,36-39,42H,14-16,27-32H2,1-7H3/b24-21-/t33-,36-,37+,38+,39-,42+/m1/s1
SMILES: COC1=C(C=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)Cl
InChI: InChI=1S/C19H19ClN2O6/c1-27-15-7-6-11(8-14(15)20)21-16(23)10-28-17(24)9-22-18(25)12-4-2-3-5-13(12)19(22)26/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,21,23)/t12-,13-/m0/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=N\NC(=O)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C16H15ClN2O2/c1-10-7-14(10)15-6-5-13(21-15)9-18-19-16(20)11-3-2-4-12(17)8-11/h2-6,8-10,14H,7H2,1H3,(H,19,20)/b18-9-/t10-,14-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)I)F)O
InChI: InChI=1S/C9H10FIN2O4/c1-3-6(14)5(10)8(17-3)13-2-4(11)7(15)12-9(13)16/h2-3,5-6,8,14H,1H3,(H,12,15,16)/t3-,5+,6-,8-/m1/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)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)OCC6=CC=CC=C6
InChI: InChI=1S/C49H62N2O9/c1-6-24-51(47(55)56-33-34-16-9-8-10-17-34)44-31-42(50-60-48(3,4)5)40-29-36(19-11-13-25-52)39(21-12-14-26-53)45-41-30-38(58-37-20-15-18-35(28-37)32-54)22-23-43(41)59-49(44,46(40)45)57-27-7-2/h7-10,15-18,20,22-23,28-30,32,36,39,44-46,52-53H,2,6,11-14,19,21,24-27,31,33H2,1,3-5H3/t36-,39+,44-,45+,46+,49+/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OC)O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C36H33ClFN3O6/c1-3-16-40-32(43)26-15-14-24-27(30(26)34(40)45)18-28-33(44)41(39-22-10-8-21(38)9-11-22)35(46)36(28,19-4-6-20(37)7-5-19)31(24)25-13-12-23(47-2)17-29(25)42/h4-14,17,26-28,30-31,39,42H,3,15-16,18H2,1-2H3/t26-,27+,28-,30-,31+,36+/m0/s1
SMILES: CCO[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC)C
InChI: InChI=1S/C9H18O11S2/c1-4-17-6-5(2)18-9(16-3)8(20-22(13,14)15)7(6)19-21(10,11)12/h5-9H,4H2,1-3H3,(H,10,11,12)(H,13,14,15)/t5-,6-,7+,8+,9+/m0/s1
SMILES: C[C@@H]1C[C@H]1[C@H](C)CC[C@@](C)([C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5)C)O)C)O
InChI: InChI=1S/C29H48O3/c1-17(22-14-18(22)2)10-13-28(4,32)25-9-8-23-21-7-6-19-15-20(30)11-12-27(19,3)24(21)16-26(31)29(23,25)5/h17-19,21-26,31-32H,6-16H2,1-5H3/t17-,18-,19+,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C)Cl)Cl)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)O
InChI: InChI=1S/C29H24Cl2N2O8/c1-12-4-3-5-17(22(12)35)21-14-8-9-16-20(18(14)11-28(30)26(40)32(2)27(41)29(21,28)31)24(37)33(23(16)36)13-6-7-15(25(38)39)19(34)10-13/h3-8,10,16,18,20-21,34-35H,9,11H2,1-2H3,(H,38,39)/t16-,18+,20-,21+,28+,29-/m0/s1
SMILES: C[C@@H]1CC(=CC[C@H]1/C=N\NC2=NC3=C(C4=CC=CC=C4N3)N=N2)C
InChI: InChI=1S/C18H20N6/c1-11-7-8-13(12(2)9-11)10-19-23-18-21-17-16(22-24-18)14-5-3-4-6-15(14)20-17/h3-7,10,12-13H,8-9H2,1-2H3,(H2,20,21,23,24)/b19-10-/t12-,13+/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=C(C=CC(=C3)Cl)F)OCC4=CC=CC=C4
InChI: InChI=1S/C26H27ClFN3O5/c27-19-10-11-20(28)18(12-19)16-36-25-13-22(26(33)34)30-31(25)14-24(32)29-21-8-4-5-9-23(21)35-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,29,32)(H,33,34)/t21-,23-/m0/s1