EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23+,24-,25-,26+,27-/m1/s1
SMILES: C[C@@]1(CC[C@]1(CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)S(=O)(=O)C4=CC=CC=C4)C=C
InChI: InChI=1S/C30H36O3SSi/c1-6-29(5)22-23-30(29,34(31,32)25-16-10-7-11-17-25)24-33-35(28(2,3)4,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h6-21H,1,22-24H2,2-5H3/t29-,30+/m0/s1
SMILES: CC1=C(C(=C(S1)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)C(=O)OC)C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C25H29NO5S/c1-14-19(15-10-12-16(13-11-15)25(2,3)4)20(24(30)31-5)22(32-14)26-21(27)17-8-6-7-9-18(17)23(28)29/h6-7,10-13,17-18H,8-9H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC3=C(C=CC(=C3)Cl)OC
InChI: InChI=1S/C19H23ClN2O5/c1-12-5-3-4-8-19(12)17(24)22(18(25)21-19)10-16(23)27-11-13-9-14(20)6-7-15(13)26-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,21,25)/t12-,19-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
InChI: InChI=1S/C30H38O5Si/c1-17(2)36(18(3)4,19(5)6)35-28-26-25-23(33-29(26)34-30(28,7)8)15-14-21-22(31)16-24(32-27(21)25)20-12-10-9-11-13-20/h9-19,26,28-29H,1-8H3/t26-,28+,29+/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@H]([C@H]([C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O
InChI: InChI=1S/C41H40O7/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40,42H,26-29H2/t35-,36+,37-,38-,39+,40+/m1/s1
SMILES: C[C@@H]1CN([C@H]2C[C@@H](C[C@@]1(C2)C3=CC(=CC=C3)OC(C)C)N)C(=O)OC(C)(C)C
InChI: InChI=1S/C23H36N2O3/c1-15(2)27-20-9-7-8-17(10-20)23-12-18(24)11-19(13-23)25(14-16(23)3)21(26)28-22(4,5)6/h7-10,15-16,18-19H,11-14,24H2,1-6H3/t16-,18+,19+,23+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC(=O)NC(=O)N2
InChI: InChI=1S/C15H21N3O5/c1-8-4-3-5-10(9(8)2)16-13(20)7-23-14(21)11-6-12(19)18-15(22)17-11/h6,8-10H,3-5,7H2,1-2H3,(H,16,20)(H2,17,18,19,22)/t8-,9+,10+/m1/s1
SMILES: CCOP(=O)(C(/C=C\C(=O)N1[C@H]2C[C@@H]3CC[C@]2(C3(C)C)CS1(=O)=O)(F)F)OCC
InChI: InChI=1S/C18H28F2NO6PS/c1-5-26-28(23,27-6-2)18(19,20)10-8-15(22)21-14-11-13-7-9-17(14,16(13,3)4)12-29(21,24)25/h8,10,13-14H,5-7,9,11-12H2,1-4H3/b10-8-/t13-,14-,17-/m0/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NCCOC)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChI: InChI=1S/C17H24N2O6/c1-10(17(23)25-11(2)14(20)18-8-9-24-3)19-15(21)12-6-4-5-7-13(12)16(19)22/h4-5,10-13H,6-9H2,1-3H3,(H,18,20)/t10-,11+,12-,13-/m0/s1
SMILES: C[C@H]1[C@@H](OCO[C@@H]1OC(=O)C2=CC=C(C=C2)OC)/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O[Si](C(C)C)(C(C)C)C(C)C)/C
InChI: InChI=1S/C32H52O7Si/c1-20(2)40(21(3)4,22(5)6)39-28-16-11-25(18-29(28)35-10)17-23(7)30-24(8)32(37-19-36-30)38-31(33)26-12-14-27(34-9)15-13-26/h12-15,17,20-22,24-25,28-30,32H,11,16,18-19H2,1-10H3/b23-17+/t24-,25-,28+,29+,30-,32+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]([C@H]1O)/C=C(\C(=O)C[C@H]3[C@@]4([C@H]2OC(=O)O[C@@H]4CC3(C)C)C)/C
InChI: InChI=1S/C21H30O5/c1-10-6-12-13(7-11(2)17(12)23)18-21(5)15(8-14(10)22)20(3,4)9-16(21)25-19(24)26-18/h6,11-13,15-18,23H,7-9H2,1-5H3/b10-6-/t11-,12+,13+,15-,16-,17+,18+,21+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17-,18-,20-,21-,22-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@@]5(C1=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCCCCCC1
InChI: InChI=1S/C53H50N6O8/c1-65-32-33-66-52(64)58-42-28-23-35(16-15-31-57-43-22-12-11-21-41(43)54-55-57)34-40(42)53(51(58)63)44(49(61)56-29-13-3-2-4-14-30-56)46-50(62)67-47(37-19-9-6-10-20-37)45(36-17-7-5-8-18-36)59(46)48(53)38-24-26-39(60)27-25-38/h5-12,17-28,34,44-48,60H,2-4,13-14,29-33H2,1H3/t44-,45-,46-,47+,48+,53-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)[C@@H]3[C@H](N(C(=O)O3)C)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C17H27NO8/c1-16(2,3)26-13(19)8-9(23-15(20)18(8)6)10-11-12(14(21-7)22-10)25-17(4,5)24-11/h8-12,14H,1-7H3/t8-,9-,10+,11+,12+,14+/m0/s1
SMILES: CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O[C@@H]3C[C@H](C[C@H]3N=[N+]=[N-])COC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C23H29N3O6S/c1-22(2)17-8-9-23(22,20(27)12-17)14-33(29,30)32-19-11-15(10-18(19)25-26-24)13-31-21(28)16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3/t15-,17-,18+,19+,23-/m0/s1
SMILES: C[C@@]1([C@H]2[C@@H](C[C@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)CO
InChI: InChI=1S/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9-,11-,12+,14-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)Cl)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H17Cl2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)15-10-11-18(28)19(29)12-15)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)CC(=O)C(C)(C)C)C(=O)OCC(Cl)(Cl)Cl)C
InChI: InChI=1S/C16H22Cl3NO4S/c1-14(2,3)9(21)6-8-11(22)20-10(15(4,5)25-12(8)20)13(23)24-7-16(17,18)19/h8,10,12H,6-7H2,1-5H3/t8-,10+,12-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4([C@@H]5[C@@]3(CC[C@@H](C5)Cl)C)SCCS4)C
InChI: InChI=1S/C29H49ClS2/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1
SMILES: CCC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)CC
InChI: InChI=1S/C14H22O6/c1-5-13(6-2)17-8-14(20-13)11(15)10-9(7-16-14)18-12(3,4)19-10/h9-10H,5-8H2,1-4H3/t9-,10-,14+/m1/s1
SMILES: C1C[C@H]2[C@@H](C[C@@H]1N2)NC(=O)C3=CC=C(C=C3)OC4=CC=C(O4)C#N
InChI: InChI=1S/C18H17N3O3/c19-10-14-6-8-17(24-14)23-13-4-1-11(2-5-13)18(22)21-16-9-12-3-7-15(16)20-12/h1-2,4-6,8,12,15-16,20H,3,7,9H2,(H,21,22)/t12-,15+,16-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C(=CC=C6)OCC)O)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C44H39NO6/c1-3-26-18-20-29(21-19-26)45-42(49)31-23-22-30-34(38(31)43(45)50)24-35-40(47)33(27-12-7-5-8-13-27)25-37(46)44(35,28-14-9-6-10-15-28)39(30)32-16-11-17-36(41(32)48)51-4-2/h5-22,25,31,34-35,38-39,48H,3-4,23-24H2,1-2H3/t31-,34+,35-,38-,39+,44-/m0/s1
SMILES: CCOC1=CC=C(C=C1)CC2=CN(C3=C2C(=CC=C3)Cl)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C23H26ClNO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-25(17-5-3-4-16(24)19(14)17)23-22(29)21(28)20(27)18(12-26)31-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/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)CNS(=O)(=O)C4=CC=CC=C4)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C39H44N4O6S/c1-28-35(25-42-22-20-39(21-23-42)38(45)40-27-43(39)33-8-4-2-5-9-33)48-37(49-36(28)31-16-14-30(26-44)15-17-31)32-18-12-29(13-19-32)24-41-50(46,47)34-10-6-3-7-11-34/h2-19,28,35-37,41,44H,20-27H2,1H3,(H,40,45)/t28-,35+,36+,37+/m1/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@H]2[C@@H](CCC3=CC=CC=C23)OC)CC)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C25H27Cl2N3O/c1-4-20-23(18-12-11-16(26)14-19(18)27)28-21(5-2)25(29-20)30-24-17-9-7-6-8-15(17)10-13-22(24)31-3/h6-9,11-12,14,22,24H,4-5,10,13H2,1-3H3,(H,29,30)/t22-,24-/m1/s1
SMILES: CN(CC1=CC=CC=C1)CC2=CN(N=N2)C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCC5=CC=CC=C5
InChI: InChI=1S/C27H34N6O/c1-31(16-22-10-6-3-7-11-22)17-24-18-33(30-29-24)19-25-14-23-12-13-32(25)20-26(23)27(34)28-15-21-8-4-2-5-9-21/h2-11,18,23,25-26H,12-17,19-20H2,1H3,(H,28,34)/t23-,25+,26-/m0/s1
SMILES: COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C22H25N3O2S/c1-27-19-10-8-17(9-11-19)23-21(26)15-4-6-18(7-5-15)24-22(28)25-20-13-14-2-3-16(20)12-14/h4-11,14,16,20H,2-3,12-13H2,1H3,(H,23,26)(H2,24,25,28)/t14-,16+,20+/m0/s1
SMILES: COC1=C(C=C2[C@H]3[C@H](CCC2=C1)NCC4=C3SC(=C4)C5CCCCC5)OC
InChI: InChI=1S/C23H29NO2S/c1-25-19-10-15-8-9-18-22(17(15)12-20(19)26-2)23-16(13-24-18)11-21(27-23)14-6-4-3-5-7-14/h10-12,14,18,22,24H,3-9,13H2,1-2H3/t18-,22-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C(C=CC(=C23)C(=O)O)Cl)C4=CC=CC=N4
InChI: InChI=1S/C18H15ClN2O2/c19-13-8-7-12(18(22)23)15-10-4-3-5-11(10)16(21-17(13)15)14-6-1-2-9-20-14/h1-4,6-11,16,21H,5H2,(H,22,23)/t10-,11-,16+/m0/s1
SMILES: CCN(CC)CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@@H]3CCCC[C@H]3C
InChI: InChI=1S/C23H34N4O2S/c1-4-26(5-2)14-15-27-22(29)18-11-7-9-13-20(18)25-23(27)30-16-21(28)24-19-12-8-6-10-17(19)3/h7,9,11,13,17,19H,4-6,8,10,12,14-16H2,1-3H3,(H,24,28)/t17-,19-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)CSC3=NN=C(S3)NC4=CC=CC=C4
InChI: InChI=1S/C19H24N4OS2/c24-17(23-12-6-8-14-7-4-5-11-16(14)23)13-25-19-22-21-18(26-19)20-15-9-2-1-3-10-15/h1-3,9-10,14,16H,4-8,11-13H2,(H,20,21)/t14-,16+/m0/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C21H20N2O4/c1-2-27-21(24)14-8-11-19-18(12-14)16-4-3-5-17(16)20(22-19)13-6-9-15(10-7-13)23(25)26/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16-,17+,20-/m1/s1
SMILES: CO[C@@]12CCCC[C@@H]1C3=C(O2)C(=O)C4=C(C3=O)C5=CC=CC=C5C=C4
InChI: InChI=1S/C21H18O4/c1-24-21-11-5-4-8-15(21)17-19(23)16-13-7-3-2-6-12(13)9-10-14(16)18(22)20(17)25-21/h2-3,6-7,9-10,15H,4-5,8,11H2,1H3/t15-,21-/m1/s1
SMILES: C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)N=[N+]=[N-]
InChI: InChI=1S/C6H9N3O5/c7-9-8-1-2(10)5-3(11)4(12)6(13)14-5/h2-5,10-12H,1H2/t2-,3-,4-,5+/m1/s1
SMILES: CCOP(=O)(OCC)OC1=CC([C@@H]2[C@@H](C1)CC=CC2=O)CC(=O)CC(C)O
InChI: InChI=1S/C19H29O7P/c1-4-24-27(23,25-5-2)26-17-11-14-7-6-8-18(22)19(14)15(12-17)10-16(21)9-13(3)20/h6,8,12-15,19-20H,4-5,7,9-11H2,1-3H3/t13?,14-,15?,19+/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OCC[Si](C)(C)C)N)O)C
InChI: InChI=1S/C14H29NO5Si/c1-14(2)18-8-9-12(20-14)11(16)10(15)13(19-9)17-6-7-21(3,4)5/h9-13,16H,6-8,15H2,1-5H3/t9-,10-,11-,12-,13-/m1/s1
SMILES: CC(=CCNC(=[N+]1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C(=O)O)OC2)N)C.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C18H23N3O3.C2HF3O2/c1-11(2)5-7-20-18(19)21-8-6-13-10-24-15-4-3-12(17(22)23)9-14(15)16(13)21;3-2(4,5)1(6)7/h3-5,9,13,16H,6-8,10H2,1-2H3,(H3,19,20,22,23);(H,6,7)/t13-,16-;/m0./s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-])O
InChI: InChI=1S/C29H21BrN2O7/c1-13-3-2-4-17(26(13)34)23-16-9-10-18-24(19(16)11-20-25(23)22(33)12-21(30)27(20)35)29(37)31(28(18)36)14-5-7-15(8-6-14)32(38)39/h2-9,12,18-19,23-24,34H,10-11H2,1H3/t18-,19+,23+,24-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2CN(CC2=O)C3=CC=CC=C3)COS(=O)(=O)N
InChI: InChI=1S/C18H23N3O9S/c1-11(22)28-16-14(9-27-31(19,25)26)30-18(17(16)29-12(2)23)21-10-20(8-15(21)24)13-6-4-3-5-7-13/h3-7,14,16-18H,8-10H2,1-2H3,(H2,19,25,26)/t14-,16-,17-,18-/m1/s1
SMILES: CCN1CCN(CC1)C[C@@H]2[C@@H]3[C@@H](CC4=CCC[C@H]([C@]4([C@H]3O)C)C)OC2=O
InChI: InChI=1S/C21H34N2O3/c1-4-22-8-10-23(11-9-22)13-16-18-17(26-20(16)25)12-15-7-5-6-14(2)21(15,3)19(18)24/h7,14,16-19,24H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19+,21-/m1/s1
SMILES: CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI: InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27+,31+,32-/m0/s1
SMILES: C1CN(CC[NH+]1CC2=CC=C(C=C2)Cl)C(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C19H23ClN2O3/c20-15-7-5-14(6-8-15)13-21-9-11-22(12-10-21)18(23)16-3-1-2-4-17(16)19(24)25/h1-2,5-8,16-17H,3-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
SMILES: CC1([C@@H]([C@@H](C2=C3C(=C(C=C2O1)OC)C(=O)C4=C(O3)C(=CC=C4)OC)O)O)C
InChI: InChI=1S/C20H20O7/c1-20(2)19(23)16(22)14-12(27-20)8-11(25-4)13-15(21)9-6-5-7-10(24-3)17(9)26-18(13)14/h5-8,16,19,22-23H,1-4H3/t16-,19-/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1CN3[C@@H]([C@H]4CC=C[C@@H]4C5=CC(=CC2=C53)Br)C(=O)[O-]
InChI: InChI=1S/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)/p-1/t10-,12-,13+,14+,18+/m1/s1
SMILES: CC1(O[C@H]2CC(O1)(C[C@H]3[C@H]2C(C4C(=C(C5=C(C4(OC)OC)C(=CC=C5)OC)O)C3=O)[N+](=O)[O-])C#C)C
InChI: InChI=1S/C26H29NO9/c1-7-25-11-14-17(16(12-25)35-24(2,3)36-25)21(27(30)31)20-18(23(14)29)22(28)13-9-8-10-15(32-4)19(13)26(20,33-5)34-6/h1,8-10,14,16-17,20-21,28H,11-12H2,2-6H3/t14-,16-,17+,20?,21?,25?/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC(=CC=C5)Br
InChI: InChI=1S/C23H17BrN2O3/c24-16-9-7-8-15(14-16)20-19-21(29-26(20)18-12-5-2-6-13-18)23(28)25(22(19)27)17-10-3-1-4-11-17/h1-14,19-21H/t19-,20-,21+/m0/s1
SMILES: C[C@H]1[C@]2(C[C@@H](C3=C(C2)C(C=CC3=O)(OC)OC)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OC(O1)(C)C
InChI: InChI=1S/C33H42O6Si/c1-23-32(39-31(5,6)37-23)21-26-29(27(34)19-20-33(26,35-7)36-8)28(22-32)38-40(30(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20,23,28H,21-22H2,1-8H3/t23-,28-,32-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@H]1C(=O)OC(C)(C)C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C28H38O5Si/c1-20(29)31-18-23-24(25(23)26(30)33-27(2,3)4)19-32-34(28(5,6)7,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23-25H,18-19H2,1-7H3/t23-,24+,25+/m1/s1
SMILES: CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4CCN(CC4)C5=C(C=C6C(=C5)N(C=C(C6=O)C(=O)O)C7CC7)F)C(=O)O
InChI: InChI=1S/C34H35FN8O10S2/c1-34(2,32(51)52)53-39-23(20-14-55-33(36)37-20)27(45)38-24-28(46)43-25(31(49)50)15(13-54-29(24)43)11-40-5-7-41(8-6-40)22-10-21-17(9-19(22)35)26(44)18(30(47)48)12-42(21)16-3-4-16/h9-10,12,14,16,24,29H,3-8,11,13H2,1-2H3,(H2,36,37)(H,38,45)(H,47,48)(H,49,50)(H,51,52)/b39-23+/t24-,29-/m1/s1
SMILES: C1CCC(CC1)C[C@@H]2C(O[C@H]([C@H](N2C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C#N
InChI: InChI=1S/C32H34N2O3/c33-22-29-28(21-24-13-5-1-6-14-24)34(32(35)36-23-25-15-7-2-8-16-25)30(26-17-9-3-10-18-26)31(37-29)27-19-11-4-12-20-27/h2-4,7-12,15-20,24,28-31H,1,5-6,13-14,21,23H2/t28-,29?,30-,31+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3CC4=C(C[C@@]3(C2)C(=O)OC)C=NN4C5=CC=C(C=C5)F
InChI: InChI=1S/C28H32FN3O4S/c1-27(2,3)20-5-11-24(12-6-20)37(34,35)31-14-13-21-15-25-19(16-28(21,18-31)26(33)36-4)17-30-32(25)23-9-7-22(29)8-10-23/h5-12,17,21H,13-16,18H2,1-4H3/t21-,28-/m0/s1
SMILES: CC1=CC2=C(CC[C@@H]3[C@H]2CC[C@@]4([C@@H]3CCC4=O)C)C=C1OC
InChI: InChI=1S/C20H26O2/c1-12-10-16-13(11-18(12)22-3)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)21/h10-11,14-15,17H,4-9H2,1-3H3/t14-,15-,17-,20-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C(C=C34)OC)OC(=O)C)C
InChI: InChI=1S/C23H30O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h11-12,16-17,19,22H,5-10H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)N1OCC2=CC=CC=C2)NSC3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C17H17N3O4S/c1-12-16(18-25-15-10-6-5-9-14(15)20(22)23)17(21)19(12)24-11-13-7-3-2-4-8-13/h2-10,12,16,18H,11H2,1H3/t12-,16-/m0/s1
SMILES: C[C@@H]1[C@H]2CC(=O)[C@@H]([C@]13[C@@H](O2)C(=C)OC3=O)O
InChI: InChI=1S/C11H12O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,7-9,13H,2-3H2,1H3/t4-,7-,8+,9+,11+/m1/s1
SMILES: CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@H]2N(C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)O
InChI: InChI=1S/C42H58N8O12/c1-22(2)34(39(58)45-21-32(44)52)49-40(59)35(23(3)4)48-38(57)30(20-33(53)54)47-37(56)29(19-24-10-6-5-7-11-24)46-36(55)27-12-8-9-13-31(27)50(42(61)62)41(60)28(43)18-25-14-16-26(51)17-15-25/h5-7,10-11,14-17,22-23,27-31,34-35,51H,8-9,12-13,18-21,43H2,1-4H3,(H2,44,52)(H,45,58)(H,46,55)(H,47,56)(H,48,57)(H,49,59)(H,53,54)(H,61,62)/t27-,28+,29+,30+,31-,34+,35+/m1/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C19H25NO3S/c1-2-23-19(22)16-13-5-3-4-6-15(13)24-18(16)20-17(21)14-10-11-7-8-12(14)9-11/h11-12,14H,2-10H2,1H3,(H,20,21)/t11-,12-,14-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=S)N/N=C\C2=CC(=C(C=C2OC)OC)OC
InChI: InChI=1S/C18H27N3O3S/c1-12-7-5-6-8-14(12)20-18(25)21-19-11-13-9-16(23-3)17(24-4)10-15(13)22-2/h9-12,14H,5-8H2,1-4H3,(H2,20,21,25)/b19-11-/t12-,14+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CSC2=NN=C(N2C3=CC(=C(C=C3)C)Cl)C4=CC=C(C=C4)Cl)C(C)C
InChI: InChI=1S/C27H31Cl2N3O2S/c1-16(2)22-12-5-17(3)13-24(22)34-25(33)15-35-27-31-30-26(19-7-9-20(28)10-8-19)32(27)21-11-6-18(4)23(29)14-21/h6-11,14,16-17,22,24H,5,12-13,15H2,1-4H3/t17-,22+,24-/m1/s1
SMILES: C[C@H]1C=C([C@@H]2[C@H](O2)[C@@H]([C@@H]1O[Si](C)(C)C(C)(C)C)C)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H32O4SSi/c1-14-13-17(26(22,23)16-11-9-8-10-12-16)20-19(24-20)15(2)18(14)25-27(6,7)21(3,4)5/h8-15,18-20H,1-7H3/t14-,15+,18+,19+,20+/m0/s1
SMILES: CC1CCC[C@@]2([C@@H]([18O]2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
InChI: InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15?,17?,20?,21?,22-,24?,27+/m0/s1/i34+2
SMILES: C[C@@H]1CCCCCCCCCCCCC2(C1)O[C@H]([C@@H](O2)C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C34H46O6/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-34(24-27)39-30(32(35)37-25-28-19-13-10-14-20-28)31(40-34)33(36)38-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3/t27-,30-,31-/m1/s1
SMILES: C[C@H](CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O)O
InChI: InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1
SMILES: CCCN1[C@H]2CC(=O)C[C@@H]1[C@]34C2=C[C@@H]5CC(C[C@@H]5[C@]3(C4)C(=O)OC)(C)C
InChI: InChI=1S/C22H31NO3/c1-5-6-23-17-8-14(24)9-18(23)21-12-22(21,19(25)26-4)16-11-20(2,3)10-13(16)7-15(17)21/h7,13,16-18H,5-6,8-12H2,1-4H3/t13-,16+,17+,18-,21+,22-/m1/s1
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C20H25N3O5S/c1-28-15-6-8-16(9-7-15)29(26,27)22-12-10-21(11-13-22)14-23-19(24)17-4-2-3-5-18(17)20(23)25/h2-3,6-9,17-18H,4-5,10-14H2,1H3/p+1/t17-,18-/m0/s1
SMILES: CC(=O)NC1[C@@H]([C@H](C([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H25NO11/c1-7(20)19-13-14(26-8(2)21)16(28-10(4)23)18(30-12(6)25)17(29-11(5)24)15(13)27-9(3)22/h13-18H,1-6H3,(H,19,20)/t13?,14-,15+,16+,17-,18?
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)O)C)C)C
InChI: InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(3)33(2)26-29-44(41,7)38(47)32-46(35,45)9/h24,33-34,36-39,41,47H,10-23,25-32H2,1-9H3/t33-,34+,36+,37-,38+,39+,41+,43+,44-,45-,46-/m1/s1
SMILES: C1COC2(O1)C3[C@H]4[C@H]5C2([C@H]6[C@@H]3C4(C56)Br)Br
InChI: InChI=1S/C11H10Br2O2/c12-9-3-6-4(9)8-5(9)7(3)10(6,13)11(8)14-1-2-15-11/h3-8H,1-2H2/t3?,4-,5+,6+,7-,8?,9?,10?
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C(=O)OC
InChI: InChI=1S/C31H50O7Si/c1-19-15-21-12-11-20(2)24(27(21)25(16-19)37-29(34)31(6,7)28(33)35-8)14-13-22-17-23(18-26(32)36-22)38-39(9,10)30(3,4)5/h11-12,15,19-20,22-25,27H,13-14,16-18H2,1-10H3/t19-,20-,22+,23+,24-,25-,27-/m0/s1
SMILES: CCCN(CCC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)[NH3+])NC(=O)C.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C26H31N3O5.C2HF3O2/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33;3-2(4,5)1(6)7/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33);(H,6,7)/t21-,23+,24+;/m0./s1
SMILES: CC(=O)OC[C@@H]1CC2=CC3=C(C=C2[C@@H]4[C@H]1COC5=C(C(=C(C=C45)OC)OC)OC)OCO3
InChI: InChI=1S/C24H26O8/c1-12(25)29-9-14-5-13-6-18-19(32-11-31-18)7-15(13)21-16-8-20(26-2)23(27-3)24(28-4)22(16)30-10-17(14)21/h6-8,14,17,21H,5,9-11H2,1-4H3/t14-,17-,21-/m0/s1
SMILES: CCOC(=O)CC1[C@@H]2[C@H](C3=C(N2C(=O)[C@@H](N1C(=O)CC4=CC=CC=C4)C(C)C)C=CC(=C3)OCCCO)NC(=O)C(C)C
InChI: InChI=1S/C33H43N3O7/c1-6-42-28(39)19-26-31-29(34-32(40)21(4)5)24-18-23(43-16-10-15-37)13-14-25(24)36(31)33(41)30(20(2)3)35(26)27(38)17-22-11-8-7-9-12-22/h7-9,11-14,18,20-21,26,29-31,37H,6,10,15-17,19H2,1-5H3,(H,34,40)/t26?,29-,30-,31+/m0/s1
SMILES: C1[C@H]2C=C(C(=O)[C@H]2[C@@H]([C@@H]1OCC3=CC=CC=C3)OCC4=CC=CC=C4)Cl
InChI: InChI=1S/C22H21ClO3/c23-18-11-17-12-19(25-13-15-7-3-1-4-8-15)22(20(17)21(18)24)26-14-16-9-5-2-6-10-16/h1-11,17,19-20,22H,12-14H2/t17-,19-,20+,22-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=C(C=C3)I
InChI: InChI=1S/C18H19IN2O5/c19-11-5-7-12(8-6-11)20-15(22)10-26-16(23)9-21-17(24)13-3-1-2-4-14(13)18(21)25/h5-8,13-14H,1-4,9-10H2,(H,20,22)/t13-,14-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCCO)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C48H44N4O8/c1-30(32-16-5-2-6-17-32)50-47(58)51-37-25-24-31(15-13-14-26-53)29-36(37)48(46(51)57)39(44(49)55)41-45(56)60-42(34-20-9-4-10-21-34)40(33-18-7-3-8-19-33)52(41)43(48)35-22-11-12-23-38(35)59-28-27-54/h2-12,16-25,29-30,39-43,53-54H,14,26-28H2,1H3,(H2,49,55)(H,50,58)/t30-,39+,40+,41+,42-,43-,48+/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3[NH+](CC2=O)CC4=CC=C(C=C4)F
InChI: InChI=1S/C20H21FN2O3S/c1-14-2-8-17(9-3-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3/p+1/t18-,19+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)NC
InChI: InChI=1S/C19H26N2O5S/c1-12-3-6-16(10-17(12)27(24,25)20-2)21-18(22)11-26-19(23)9-15-8-13-4-5-14(15)7-13/h3,6,10,13-15,20H,4-5,7-9,11H2,1-2H3,(H,21,22)/t13-,14+,15+/m0/s1
SMILES: C1CC(=O)N([C@@H]([C@H]1S(=O)(=O)C2=CC=CC=C2)[C@H](CCO)OCOCC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C29H33NO6S/c31-19-18-26(36-22-35-21-24-12-6-2-7-13-24)29-27(37(33,34)25-14-8-3-9-15-25)16-17-28(32)30(29)20-23-10-4-1-5-11-23/h1-15,26-27,29,31H,16-22H2/t26-,27-,29+/m0/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C
InChI: InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19-/m1/s1
SMILES: C/C(=N\NC(=O)[C@H]1C[C@@H]1C2=CC=CC=C2)/C3=CC=C4CCC5=C4C3=CC=C5
InChI: InChI=1S/C24H22N2O/c1-15(19-13-12-18-11-10-17-8-5-9-20(19)23(17)18)25-26-24(27)22-14-21(22)16-6-3-2-4-7-16/h2-9,12-13,21-22H,10-11,14H2,1H3,(H,26,27)/b25-15+/t21-,22+/m1/s1
SMILES: CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CC5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
InChI: InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22?,24-,25+,27+,31-,32+/m1/s1
SMILES: C1[C@@H]([C@@H]2C[C@@H]2[C@@H]1N3C=NC4=C(N=CN=C43)N)CO
InChI: InChI=1S/C12H15N5O/c13-11-10-12(15-4-14-11)17(5-16-10)9-1-6(3-18)7-2-8(7)9/h4-9,18H,1-3H2,(H2,13,14,15)/t6-,7+,8+,9-/m1/s1
SMILES: CCOC(=O)/C=C(/[C@@H]1[C@H]([C@@H]2[C@H](O1)OC(O2)(C)C)O[Si](C)(C)C(C)(C)C)\Cl
InChI: InChI=1S/C18H31ClO6Si/c1-9-21-12(20)10-11(19)13-14(25-26(7,8)17(2,3)4)15-16(22-13)24-18(5,6)23-15/h10,13-16H,9H2,1-8H3/b11-10-/t13-,14-,15-,16-/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H](N3[C@H](C2(C#N)C#N)C=CC4=C3C=CC5=CC=CC=C54)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C33H25N3O2/c1-2-38-25-15-12-23(13-16-25)30-31(32(37)24-9-4-3-5-10-24)36-28-18-14-22-8-6-7-11-26(22)27(28)17-19-29(36)33(30,20-34)21-35/h3-19,29-31H,2H2,1H3/t29-,30+,31-/m0/s1
SMILES: CN([C@H]1[C@@H](CCC2=C1C=CC=C2OC)N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl.CS(=O)(=O)O
InChI: InChI=1S/C24H28Cl2N2O2.CH4O3S/c1-27(23(29)15-16-8-10-19(25)20(26)14-16)24-18-6-5-7-22(30-2)17(18)9-11-21(24)28-12-3-4-13-28;1-5(2,3)4/h5-8,10,14,21,24H,3-4,9,11-13,15H2,1-2H3;1H3,(H,2,3,4)/t21-,24-;/m1./s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C6=C(C4)C7=CC=CC=C7N6.Cl
InChI: InChI=1S/C23H22N2O2.ClH/c1-25-9-8-23-15-11-14-13-4-2-3-5-16(13)24-20(14)22(23)27-21-18(26)7-6-12(19(21)23)10-17(15)25;/h2-7,15,17,22,24,26H,8-11H2,1H3;1H/t15-,17+,22-,23-;/m0./s1