EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=CC=C1NC(=O)[C@H]2CC[C@@H]3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(C=C(C(=O)N5C)F)C)C
InChI: InChI=1S/C27H35FN2O2/c1-16-7-5-6-8-22(16)29-24(31)20-11-10-18-17-9-12-23-27(3,15-21(28)25(32)30(23)4)19(17)13-14-26(18,20)2/h5-8,15,17-20,23H,9-14H2,1-4H3,(H,29,31)/t17?,18-,19?,20+,23+,26-,27+/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@H]2[C@H](C1=O)C[C@@H]3O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C27H34O2Si/c1-18-21-15-16-22-24(17-23(25(21)22)26(18)28)29-30(27(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21-25H,15-17H2,1-4H3/t18-,21+,22-,23+,24-,25-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H]([C@]([C@H]2N1C=C(C=C2)C(=O)N)(C#N)C(=O)N)C3=CC(=CC=C3)F
InChI: InChI=1S/C20H19FN4O4/c1-2-29-18(27)16-15(11-4-3-5-13(21)8-11)20(10-22,19(24)28)14-7-6-12(17(23)26)9-25(14)16/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,28)/t14-,15+,16+,20+/m0/s1
SMILES: C[C@]12CCCC[C@@]13C=C[C@@]2([C@H]4[C@@H]3C(=O)[C@@H]5C[C@@H]5C4=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C24H26O3/c1-22-9-3-4-10-23(22)11-12-24(22,14-5-7-15(27-2)8-6-14)19-18(23)20(25)16-13-17(16)21(19)26/h5-8,11-12,16-19H,3-4,9-10,13H2,1-2H3/t16-,17+,18-,19+,22+,23+,24+/m1/s1
SMILES: CCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3([C@]2(CCC3=O)O)C)[C@@]4(C1=CC(=O)CC4)C
InChI: InChI=1S/C22H30O5/c1-4-19(25)27-17-12-15-14(20(2)8-5-13(23)11-16(17)20)6-9-21(3)18(24)7-10-22(15,21)26/h11,14-15,17,26H,4-10,12H2,1-3H3/t14-,15+,17+,20+,21+,22+/m0/s1
SMILES: CC1=CN2[C@H]3[C@H]([C@H](C(O3)(COS(=O)(=O)C)COS(=O)(=O)C)OCC4=CC=CC=C4)OC2=NC1=O
InChI: InChI=1S/C20H24N2O10S2/c1-13-9-22-18-15(31-19(22)21-17(13)23)16(28-10-14-7-5-4-6-8-14)20(32-18,11-29-33(2,24)25)12-30-34(3,26)27/h4-9,15-16,18H,10-12H2,1-3H3/t15-,16+,18+/m0/s1
SMILES: C[C@]1([C@@H](O1)C2=CC=CC=C2)C(=O)C3=NNC[C@H]3C4=CC=C(C=C4)Br
InChI: InChI=1S/C19H17BrN2O2/c1-19(18(24-19)13-5-3-2-4-6-13)17(23)16-15(11-21-22-16)12-7-9-14(20)10-8-12/h2-10,15,18,21H,11H2,1H3/t15-,18-,19+/m0/s1
SMILES: CC1=CC2=C(C=C1)N=C3CC(CC(=O)[C@@H]3[C@H](N2)C4=CC=CO4)(C)C
InChI: InChI=1S/C20H22N2O2/c1-12-6-7-13-14(9-12)22-19(17-5-4-8-24-17)18-15(21-13)10-20(2,3)11-16(18)23/h4-9,18-19,22H,10-11H2,1-3H3/t18-,19-/m1/s1
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)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/C32H44N4O14/c1-15(29(33)42)34-31(44)25(36-30(43)23(35-17(3)37)13-22-11-9-8-10-12-22)16(2)46-32-28(49-21(7)41)27(48-20(6)40)26(47-19(5)39)24(50-32)14-45-18(4)38/h8-12,15-16,23-28,32H,13-14H2,1-7H3,(H2,33,42)(H,34,44)(H,35,37)(H,36,43)/t15-,16+,23-,24+,25-,26-,27-,28+,32+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1[C@@](CC[C@@H]2O[Si](C)(C)C(C)(C)C)(C)O[Si](C)(C)C)OS(=O)(=O)C
InChI: InChI=1S/C22H46O5SSi2/c1-20(2,3)30(10,11)26-19-13-15-22(5,27-29(7,8)9)18-16-17(25-28(6,23)24)12-14-21(18,19)4/h17-19H,12-16H2,1-11H3/t17-,18-,19-,21-,22-/m0/s1
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC2[C@@H]([C@H]([C@H]3[C@H](O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O
InChI: InChI=1S/C26H20O17/c27-8-1-5(2-9(28)15(8)32)24(39)43-26-21(38)20(37)23-22(42-26)14(31)6-3-10(29)16(33)18(35)12(6)13-7(25(40)41-23)4-11(30)17(34)19(13)36/h1-4,20-23,26-30,32-38H/t20-,21-,22-,23+,26?/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8CCCCC8)O
InChI: InChI=1S/C39H37ClFN3O6/c1-50-32-18-7-21(19-31(32)45)34-27-16-17-28-33(37(48)43(35(28)46)26-5-3-2-4-6-26)29(27)20-30-36(47)44(42-25-14-12-24(41)13-15-25)38(49)39(30,34)22-8-10-23(40)11-9-22/h7-16,18-19,26,28-30,33-34,42,45H,2-6,17,20H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1
SMILES: CC(C)[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)CO[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OCC2=CC=CC=C2)NC(=O)C
InChI: InChI=1S/C27H40N4O11/c1-14(2)21(26(39)30-17(25(28)38)9-10-20(35)36)31-19(34)13-40-24-22(29-15(3)33)27(42-18(11-32)23(24)37)41-12-16-7-5-4-6-8-16/h4-8,14,17-18,21-24,27,32,37H,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,34)(H,35,36)/t17-,18-,21+,22-,23-,24-,27+/m1/s1
SMILES: C[Si]1(OC[C@@H]2[C@H](C[C@](O2)(C(=O)C3=CC=CC=C3)N4C=CC(=O)NC4=O)O[Si](O1)(C)C)C
InChI: InChI=1S/C20H26N2O7Si2/c1-30(2)26-13-16-15(28-31(3,4)29-30)12-20(27-16,18(24)14-8-6-5-7-9-14)22-11-10-17(23)21-19(22)25/h5-11,15-16H,12-13H2,1-4H3,(H,21,23,25)/t15-,16+,20-/m0/s1
SMILES: C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]\2[C@@]1(CC=C/C2=C\C=C/3\CCOCC=C3)C
InChI: InChI=1S/C29H48O2Si/c1-23(11-8-19-28(2,3)31-32(5,6)7)26-16-17-27-25(13-9-20-29(26,27)4)15-14-24-12-10-21-30-22-18-24/h9-10,12-15,23,26-27H,8,11,16-22H2,1-7H3/b24-14+,25-15+/t23-,26-,27+,29-/m1/s1
SMILES: CN(C1=CC=CC=C1)[C@H](C#N)[C@@H]2[C@H](CC3=CC=CC=C23)/C=C/SC4=CC=CC=C4
InChI: InChI=1S/C26H24N2S/c1-28(22-11-4-2-5-12-22)25(19-27)26-21(18-20-10-8-9-15-24(20)26)16-17-29-23-13-6-3-7-14-23/h2-17,21,25-26H,18H2,1H3/b17-16+/t21-,25+,26+/m0/s1
SMILES: CC(C)(C)C(=O)OC(/C=C/C1=CC=CC=C1)C#CC[C@@H]2[C@H](C=CCO2)O
InChI: InChI=1S/C22H26O4/c1-22(2,3)21(24)26-18(15-14-17-9-5-4-6-10-17)11-7-13-20-19(23)12-8-16-25-20/h4-6,8-10,12,14-15,18-20,23H,13,16H2,1-3H3/b15-14+/t18?,19-,20+/m0/s1
SMILES: C1CCC2=C(C1)[C@@H]([C@H]3CCC/C(=C\C4=CC=CC=C4)/[C@@]3(O2)N5CCCC5)C6=CC=CC=C6
InChI: InChI=1S/C30H35NO/c1-3-12-23(13-4-1)22-25-16-11-18-27-29(24-14-5-2-6-15-24)26-17-7-8-19-28(26)32-30(25,27)31-20-9-10-21-31/h1-6,12-15,22,27,29H,7-11,16-21H2/b25-22+/t27-,29+,30+/m1/s1
SMILES: C1[C@H](N2[C@@H]([C@]1(C#N)C(=O)C3=CC=CC=C3)C=CC4=CC=CC=C42)C#N
InChI: InChI=1S/C21H15N3O/c22-13-17-12-21(14-23,20(25)16-7-2-1-3-8-16)19-11-10-15-6-4-5-9-18(15)24(17)19/h1-11,17,19H,12H2/t17-,19+,21-/m0/s1
SMILES: CNN(C)C1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C11H18N4O5/c1-12-14(2)7-3-4-15(11(19)13-7)10-9(18)8(17)6(5-16)20-10/h3-4,6,8-10,12,16-18H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1
SMILES: CCOC(=O)C1([C@@H]([C@H]1/C=C/C2=CC=CC=C2)CC(C)C)C(=O)OCC
InChI: InChI=1S/C21H28O4/c1-5-24-19(22)21(20(23)25-6-2)17(18(21)14-15(3)4)13-12-16-10-8-7-9-11-16/h7-13,15,17-18H,5-6,14H2,1-4H3/b13-12+/t17-,18-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)N4CCOCC4)N=C(S3)NC(=O)C5=CC=CO5)(C)CO)O
InChI: InChI=1S/C25H33N3O6S/c1-24-6-5-19(30)25(2,14-29)18(24)13-17-21(15(24)12-20(31)28-7-10-33-11-8-28)26-23(35-17)27-22(32)16-4-3-9-34-16/h3-4,9,15,18-19,29-30H,5-8,10-14H2,1-2H3,(H,26,27,32)/t15-,18+,19-,24+,25+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C)NC(=O)CN=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H22N4O10/c1-7(21)26-6-11-14(27-8(2)22)15(28-9(3)23)13(16(30-11)29-10(4)24)19-12(25)5-18-20-17/h11,13-16H,5-6H2,1-4H3,(H,19,25)/t11-,13-,14-,15-,16?/m1/s1
SMILES: C[C@H](C12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC(=CC=C6)Cl)O
InChI: InChI=1S/C26H20ClNO3/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/h2-14,21-23,29H,1H3/t14-,21?,22+,23-,26?/m1/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@]1(CC(C2)(C(=O)OCC#CS(=O)(=O)C3=CC=C(C=C3)C)[Se]C4=CC=CC=C4)C
InChI: InChI=1S/C28H32O4SSe/c1-21-13-15-24(16-14-21)33(30,31)18-8-17-32-26(29)28(34-25-11-5-4-6-12-25)19-23-10-7-9-22(2)27(23,3)20-28/h4-6,11-16,22-23H,7,9-10,17,19-20H2,1-3H3/t22-,23-,27+,28?/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@H](O3)[C@@H](CC=C)O
InChI: InChI=1S/C23H30O3Si/c1-5-12-20(24)22-21(26-22)17-25-27(23(2,3)4,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h5-11,13-16,20-22,24H,1,12,17H2,2-4H3/t20-,21+,22-/m1/s1
SMILES: C1[C@@H]([C@H](N(C1=O)CC2=CC=CC=C2)[C@@H](CCOCC3=CC=CC=C3)CO)O
InChI: InChI=1S/C22H27NO4/c24-15-19(11-12-27-16-18-9-5-2-6-10-18)22-20(25)13-21(26)23(22)14-17-7-3-1-4-8-17/h1-10,19-20,22,24-25H,11-16H2/t19-,20-,22+/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)F)[C@@](N2)(C)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-12-4-6-13(7-5-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-10-8-14(23)9-11-15/h4-11,16-18,24H,1-3H3/t16-,17+,18-,22+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)OC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C16H21Cl2NO2/c1-10-5-3-4-6-14(10)19-16(20)11(2)21-15-8-7-12(17)9-13(15)18/h7-11,14H,3-6H2,1-2H3,(H,19,20)/t10-,11+,14+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2[NH+]3CCN(CC3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H23N3O3/c22-18(14-3-5-16(6-4-14)21(23)24)20-9-7-19(8-10-20)17-12-13-1-2-15(17)11-13/h3-6,13,15,17H,1-2,7-12H2/p+1/t13-,15+,17-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(CC2=C(C=C(C=C2)OC)OC)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5C4=CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C(C)C
InChI: InChI=1S/C40H59NO6/c1-25(2)31-12-8-26(3)20-36(31)47-37(43)41(23-27-9-11-30(45-6)22-35(27)46-7)24-40(44)19-16-34-32-13-10-28-21-29(42)14-17-38(28,4)33(32)15-18-39(34,40)5/h9-11,13,22,25-26,29,31,33-34,36,42,44H,8,12,14-21,23-24H2,1-7H3/t26-,29-,31+,33-,34-,36-,38-,39-,40+/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)C5=CC=CC=C5OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)Cl)Cl
InChI: InChI=1S/C29H25Cl3N2O6/c1-33-26(38)28(31)14-20-17(23(29(28,32)27(33)39)18-4-2-3-5-21(18)40-13-12-35)10-11-19-22(20)25(37)34(24(19)36)16-8-6-15(30)7-9-16/h2-10,19-20,22-23,35H,11-14H2,1H3/t19-,20+,22-,23+,28+,29-/m0/s1
SMILES: CC(=O)SCCC1=CC(=CC=C1)C2=CC=CC=C2O[C@@H]3[C@@H]4[C@H]([C@H]5[C@H](O3)COC(O5)(C)C)OC(O4)(C)C
InChI: InChI=1S/C28H34O7S/c1-17(29)36-14-13-18-9-8-10-19(15-18)20-11-6-7-12-21(20)31-26-25-24(34-28(4,5)35-25)23-22(32-26)16-30-27(2,3)33-23/h6-12,15,22-26H,13-14,16H2,1-5H3/t22-,23-,24+,25+,26+/m1/s1
SMILES: C[C@@H]1[C@@H](CCO[C@]12[C@H]([C@@H](C[C@@H](O2)COCC3=CC=CC=C3)O)C)OC(=O)C
InChI: InChI=1S/C21H30O6/c1-14-19(23)11-18(13-24-12-17-7-5-4-6-8-17)27-21(14)15(2)20(9-10-25-21)26-16(3)22/h4-8,14-15,18-20,23H,9-13H2,1-3H3/t14-,15+,18+,19+,20+,21-/m0/s1
SMILES: C1[C@@H]2C[C@H]3[C@H]1[C@H]([C@@H]2C(=O)OCC(=O)NC4=CC=C(C=C4)Br)C(=O)O3
InChI: InChI=1S/C17H16BrNO5/c18-9-1-3-10(4-2-9)19-13(20)7-23-16(21)14-8-5-11-12(6-8)24-17(22)15(11)14/h1-4,8,11-12,14-15H,5-7H2,(H,19,20)/t8-,11+,12+,14-,15-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[S@](=O)C2=CC=CO2)C(C)C
InChI: InChI=1S/C14H22O3S/c1-10(2)12-7-6-11(3)9-13(12)17-18(15)14-5-4-8-16-14/h4-5,8,10-13H,6-7,9H2,1-3H3/t11-,12+,13-,18+/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C(=O)NCC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H25ClN2O2/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23(28)25-14-21(27)16-5-3-2-4-6-16/h2-10,18-20,22H,11-14H2,1H3,(H,25,28)/t18-,19+,20+,22-/m0/s1
SMILES: C1CCC(C(C1)C(=O)N[C@H]2C=CCC[C@H]2C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C31H38N4O6/c32-28(37)23-10-4-6-12-25(23)33-29(38)24-11-5-7-13-26(24)34-30(39)27(18-20-14-16-22(36)17-15-20)35-31(40)41-19-21-8-2-1-3-9-21/h1-3,6,8-9,12,14-17,23-27,36H,4-5,7,10-11,13,18-19H2,(H2,32,37)(H,33,38)(H,34,39)(H,35,40)/t23-,24?,25+,26?,27+/m1/s1
SMILES: C1C[C@@H]2C[C@@H]2/C(=N/NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])/C1
InChI: InChI=1S/C13H14N4O4/c18-16(19)9-4-5-12(13(7-9)17(20)21)15-14-11-3-1-2-8-6-10(8)11/h4-5,7-8,10,15H,1-3,6H2/b14-11+/t8-,10+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2/C=N\NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1S/C22H24N2O2/c25-21(24-23-15-18-14-16-11-12-17(18)13-16)22(26,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15-18,26H,11-14H2,(H,24,25)/b23-15-/t16-,17+,18+/m0/s1
SMILES: C1CN(C[C@H]1NC2=C3C(=NC=N2)N(C=N3)[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO)C5=NC=CC6=CC=CC=C65
InChI: InChI=1S/C24H27N7O3/c32-11-15-9-18(21(34)20(15)33)31-13-28-19-22(26-12-27-24(19)31)29-16-6-8-30(10-16)23-17-4-2-1-3-14(17)5-7-25-23/h1-5,7,12-13,15-16,18,20-21,32-34H,6,8-11H2,(H,26,27,29)/t15-,16+,18-,20-,21+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)OC)NC[C@@H]1[C@H](CC[C@@H](O1)CNC(=O)[C@H](CSSC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OCC5=CC=CC=C5
InChI: InChI=1S/C43H57N3O7S2/c1-28(2)22-36(41(48)50-6)44-24-39-38(51-25-29-14-8-7-9-15-29)21-20-30(53-39)23-45-40(47)37(27-54-55-43(3,4)5)46-42(49)52-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-19,28,30,35-39,44H,20-27H2,1-6H3,(H,45,47)(H,46,49)/t30-,36+,37+,38+,39-/m1/s1
SMILES: CN1[C@H]([C@@H]2CCCC3=CC=CC=C3C2=N1)C4=CC=C(C=C4)N(C)C
InChI: InChI=1S/C21H25N3/c1-23(2)17-13-11-16(12-14-17)21-19-10-6-8-15-7-4-5-9-18(15)20(19)22-24(21)3/h4-5,7,9,11-14,19,21H,6,8,10H2,1-3H3/t19-,21+/m1/s1
SMILES: CC1CCC2(CC1)OOC3(CC[C@]4([C@@H](C3)C[C@H](C5C4C[C@@H]([C@]6(C5CC[C@@H]6C(C)CCC(=O)OC)C)OC(=O)C)OC(=O)C)C)OO2
InChI: InChI=1S/C36H56O10/c1-21-12-14-35(15-13-21)43-45-36(46-44-35)17-16-33(5)25(20-36)18-29(41-23(3)37)32-27-10-9-26(22(2)8-11-31(39)40-7)34(27,6)30(19-28(32)33)42-24(4)38/h21-22,25-30,32H,8-20H2,1-7H3/t21?,22?,25-,26-,27?,28?,29-,30+,32?,33+,34-,35?,36?/m1/s1
SMILES: CC1=CC=CC=C1O[C@@H]2[C@@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H18FNO4/c1-14-4-2-3-5-18(14)29-22-21(15-6-11-19-20(12-15)28-13-27-19)25(23(22)26)17-9-7-16(24)8-10-17/h2-12,21-22H,13H2,1H3/t21-,22+/m0/s1
SMILES: COC1=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)C=C)Br)O
InChI: InChI=1S/C31H23Br2NO6/c1-3-14-4-6-16(7-5-14)34-30(38)18-9-8-17-19(26(18)31(34)39)12-20-27(23(35)13-22(33)28(20)36)25(17)15-10-21(32)29(37)24(11-15)40-2/h3-8,10-11,13,18-19,25-26,37H,1,9,12H2,2H3/t18-,19+,25-,26-/m0/s1
SMILES: CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCC3=CC(=C(C(=C3)OC)OC)OC)O)O)N4C=CC(=O)NC4=O)O
InChI: InChI=1S/C27H34N4O14/c1-39-13-7-11(8-14(40-2)19(13)41-3)10-29-24(37)15-9-12(32)17(34)26(43-15)45-22(23(28)36)21-20(42-4)18(35)25(44-21)31-6-5-16(33)30-27(31)38/h5-9,12,17-18,20-22,25-26,32,34-35H,10H2,1-4H3,(H2,28,36)(H,29,37)(H,30,33,38)/t12-,17-,18+,20-,21-,22+,25+,26+/m0/s1
SMILES: C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C20H22FN3O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)18(25)13-24-19(26)16-3-1-2-4-17(16)20(24)27/h1-2,5-8,16-17H,3-4,9-13H2/t16-,17-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)O
InChI: InChI=1S/C32H23BrCl2N2O7/c33-14-36-29(43)31(34)13-21-19(25(32(31,35)30(36)44)24-18-7-2-1-4-15(18)8-11-22(24)38)9-10-20-23(21)27(40)37(26(20)39)17-6-3-5-16(12-17)28(41)42/h1-9,11-12,20-21,23,25,38H,10,13-14H2,(H,41,42)/t20-,21+,23-,25+,31+,32-/m0/s1
SMILES: C[C@H]1CCN2[C@@H](C1)[C@]3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)NC(=S)N(C3=O)CC=C
InChI: InChI=1S/C20H22N4O4S/c1-3-7-23-18(26)20(17(25)21-19(23)29)11-13-10-14(24(27)28)4-5-15(13)22-8-6-12(2)9-16(20)22/h3-5,10,12,16H,1,6-9,11H2,2H3,(H,21,25,29)/t12-,16-,20+/m0/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)C
InChI: InChI=1S/C21H27N3O4S/c1-15-7-8-17(13-16(15)2)29(27,28)23-11-9-22(10-12-23)14-24-20(25)18-5-3-4-6-19(18)21(24)26/h3-4,7-8,13,18-19H,5-6,9-12,14H2,1-2H3/p+1/t18-,19+
SMILES: C1=CC=C2[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=C1)C=CC4=C(C#N)C#N
InChI: InChI=1S/C18H12N2/c19-9-12(10-20)13-7-5-11-6-8-16(13)18-15-4-2-1-3-14(15)17(11)18/h1-8,11,16-18H/t11-,16-,17-,18-/m0/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C=CC6=CC(=C(C=C6)O)OC)Cl)CBr)Cl
InChI: InChI=1S/C31H25BrCl3F3N4O6/c1-40(24-19(33)8-10-22(39-24)31(36,37)38)42-25(44)16-6-5-15-17(23(16)26(42)45)12-29(34)27(46)41(13-32)28(47)30(29,35)18(15)7-3-14-4-9-20(43)21(11-14)48-2/h3-5,7-11,16-18,23,43H,6,12-13H2,1-2H3/t16-,17+,18-,23-,29+,30-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)NCCC2=CC=CC=C2)C(=O)O)[NH3+].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C17H21N3O5.C2HF3O2/c1-10(21)20-14-12(18)9-13(17(23)24)25-15(14)16(22)19-8-7-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6,9,12,14-15H,7-8,18H2,1H3,(H,19,22)(H,20,21)(H,23,24);(H,6,7)/t12-,14+,15+;/m0./s1
SMILES: CCC1=C2C(=CC=C1)[C@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)C(=O)N2
InChI: InChI=1S/C25H26N4O5/c1-3-13-8-6-9-15-21(13)27-24(33)25(15)20-19(16(28-25)11-18(26)30)22(31)29(23(20)32)12-14-7-4-5-10-17(14)34-2/h4-10,16,19-20,28H,3,11-12H2,1-2H3,(H2,26,30)(H,27,33)/t16-,19-,20+,25+/m1/s1
SMILES: C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O
InChI: InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(CC23CC4CC(C2)CC(C4)C3)[C@@H]5CC(=C[C@@H]([C@H]5O)OC6=C(C=C(C=C6I)C=O)OC)C(=O)NCCO)C(C)C
InChI: InChI=1S/C40H57IN2O8/c1-23(2)30-6-5-24(3)9-33(30)50-21-36(46)43(22-40-17-25-10-26(18-40)12-27(11-25)19-40)32-15-29(39(48)42-7-8-44)16-34(37(32)47)51-38-31(41)13-28(20-45)14-35(38)49-4/h13-14,16,20,23-27,30,32-34,37,44,47H,5-12,15,17-19,21-22H2,1-4H3,(H,42,48)/t24-,25?,26?,27?,30+,32+,33-,34-,37-,40?/m0/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC(C)(C)C)C5=C[C@@H]([C@H]([C@H]3[C@@H]54)CCCCO)CCCCO)SC6=CC=CC=C6)OCC=C)C
InChI: InChI=1S/C45H57NO6S/c1-7-25-49-45-41(53-35-16-9-8-10-17-35)29-39(46-52-44(4,5)6)37-27-32(15-11-13-23-47)36(18-12-14-24-48)42(43(37)45)38-28-34(21-22-40(38)51-45)50-33-20-19-30(2)31(3)26-33/h7-10,16-17,19-22,26-28,32,36,41-43,47-48H,1,11-15,18,23-25,29H2,2-6H3/t32-,36+,41-,42+,43+,45+/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3OC)OC=O)C4=CC=CC=C4)C
InChI: InChI=1S/C20H21N3O3/c1-12-13(2)23-10-9-15-17(20(23)21-12)22-16(14-7-5-4-6-8-14)19(26-11-24)18(15)25-3/h4-11,16,18-19,22H,1-3H3/t16-,18-,19-/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CC=NN4)CC5=CN=CC=C5)CC6=CC=CC=C6)O)O
InChI: InChI=1S/C35H35N5O3/c41-33-31(20-25-9-3-1-4-10-25)39(23-27-13-7-15-29(19-27)30-16-18-37-38-30)35(43)40(24-28-14-8-17-36-22-28)32(34(33)42)21-26-11-5-2-6-12-26/h1-19,22,31-34,41-42H,20-21,23-24H2,(H,37,38)/t31-,32-,33+,34+/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)C(=O)OC
InChI: InChI=1S/C31H50O4/c1-19(2)20-10-15-30(26(34)35-7)16-17-31(18-32)21(25(20)30)8-9-23-28(5)13-12-24(33)27(3,4)22(28)11-14-29(23,31)6/h20-25,32-33H,1,8-18H2,2-7H3/t20-,21?,22-,23+,24+,25+,28-,29+,30-,31-/m0/s1
SMILES: CC(=O)N1[C@H]2C(=O)CC=C3[C@@]2(CC(=O)N3CC=C)C4=CC=CC=C41
InChI: InChI=1S/C19H18N2O3/c1-3-10-20-16-9-8-15(23)18-19(16,11-17(20)24)13-6-4-5-7-14(13)21(18)12(2)22/h3-7,9,18H,1,8,10-11H2,2H3/t18-,19+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)CO)N=[N+]=[N-]
InChI: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-8(5)17)9-7(13-14-11)2-6(4-16)19-9/h3,6-7,9,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,9+/m0/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H19ClN2O3/c1-15-18(25)13-8-14-19(15)26-23(28)20-21(16-9-4-2-5-10-16)27(30-22(20)24(26)29)17-11-6-3-7-12-17/h2-14,20-22H,1H3/t20-,21-,22+/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)N)CSC4=CC=CC=C4OC
InChI: InChI=1S/C26H29NO4S/c1-17-23(16-32-24-9-4-3-8-22(24)29-2)30-26(20-6-5-7-21(27)14-20)31-25(17)19-12-10-18(15-28)11-13-19/h3-14,17,23,25-26,28H,15-16,27H2,1-2H3/t17-,23+,25+,26+/m1/s1
SMILES: CC(=O)CC[C@]1(C(=O)CC[C@H]([C@]1(C)C=C)COCC2=CC=CC=C2)C
InChI: InChI=1S/C22H30O3/c1-5-21(3)19(16-25-15-18-9-7-6-8-10-18)11-12-20(24)22(21,4)14-13-17(2)23/h5-10,19H,1,11-16H2,2-4H3/t19-,21-,22-/m0/s1
SMILES: C1=CC(=C(C(=C1)Cl)/C=N/NC(=O)C2=CC=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C23H21ClN6O10S/c24-15-2-1-3-16(30(36)37)14(15)10-25-28-21(34)12-4-6-13(7-5-12)41(38,39)26-11-17-19(32)20(33)22(40-17)29-9-8-18(31)27-23(29)35/h1-10,17,19-20,22,26,32-33H,11H2,(H,28,34)(H,27,31,35)/b25-10+/t17-,19-,20-,22-/m1/s1
SMILES: CC[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C24H27N5/c1-5-29-11-10-18-19(12-25)22(28)24(14-26,15-27)21(20(18)13-29)16-6-8-17(9-7-16)23(2,3)4/h6-10,19-21,28H,5,11,13H2,1-4H3/p+1/t19?,20-,21-/m1/s1
SMILES: C[C@]12CCC3C([C@@H]1CC[C@@H]2C4=NC5=C(N4)C=NC=C5)CC[C@@H]6[C@@]3(C=CC(=O)N6C)C
InChI: InChI=1S/C25H32N4O/c1-24-11-8-17-15(4-7-21-25(17,2)12-9-22(30)29(21)3)16(24)5-6-18(24)23-27-19-10-13-26-14-20(19)28-23/h9-10,12-18,21H,4-8,11H2,1-3H3,(H,27,28)/t15?,16-,17?,18+,21+,24-,25+/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H](CC1=O)C2=CC=C(C=C2)Cl)OC(=S)OC3=CC=CC=C3
InChI: InChI=1S/C23H24ClNO5S/c1-23(2,3)30-21(27)25-14-19(29-22(31)28-17-7-5-4-6-8-17)18(13-20(25)26)15-9-11-16(24)12-10-15/h4-12,18-19H,13-14H2,1-3H3/t18-,19+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)N1[C@@H]([C@@H](C1=O)OC2=CC=C(C=C2)Cl)COS(=O)(=O)C
InChI: InChI=1S/C17H26ClNO5SSi/c1-17(2,3)26(5,6)19-14(11-23-25(4,21)22)15(16(19)20)24-13-9-7-12(18)8-10-13/h7-10,14-15H,11H2,1-6H3/t14-,15+/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)C3=CC=C(C=C3)OCC4=CSC=N4
InChI: InChI=1S/C20H24N2O2S/c23-20(22-10-9-15-3-1-2-4-17(15)11-22)16-5-7-19(8-6-16)24-12-18-13-25-14-21-18/h5-8,13-15,17H,1-4,9-12H2/t15-,17-/m0/s1
SMILES: CC1(OC2CC[C@H]([C@@H](C2O1)P(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C33H34O2P2/c1-33(2)34-29-23-24-30(36(25-15-7-3-8-16-25)26-17-9-4-10-18-26)32(31(29)35-33)37(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-32H,23-24H2,1-2H3/t29?,30-,31?,32+/m1/s1
SMILES: C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(C)C)CC(=O)NO)O
InChI: InChI=1S/C37H62N10O13S/c1-19(2)14-21(15-27(50)47-60)34(56)43-23(11-12-30(53)54)35(57)45-31(20(3)48)36(58)41-16-28(51)40-17-29(52)42-22(33(38)55)8-6-7-13-39-26(49)10-5-4-9-25-32-24(18-61-25)44-37(59)46-32/h19-25,31-32,48,60H,4-18H2,1-3H3,(H2,38,55)(H,39,49)(H,40,51)(H,41,58)(H,42,52)(H,43,56)(H,45,57)(H,47,50)(H,53,54)(H2,44,46,59)/t20-,21?,22+,23+,24+,25+,31+,32+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(C=CN=C32)[N+](=O)[O-])CO)O
InChI: InChI=1S/C11H12N4O5/c16-4-8-7(17)3-9(20-8)14-5-13-10-6(15(18)19)1-2-12-11(10)14/h1-2,5,7-9,16-17H,3-4H2/t7-,8+,9+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]3[C@@H]([C@H]4C[C@@H](CO3)ON4CC5=CC=CC=C5)O[C@@H]2O1)C
InChI: InChI=1S/C18H23NO5/c1-18(2)22-16-15-14(21-17(16)23-18)13-8-12(10-20-15)24-19(13)9-11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12-,13+,14+,15+,16+,17+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](NC1=O)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H32N2O5/c1-21(32)30-26-28(36-19-24-15-9-4-10-16-24)27(35-18-23-13-7-3-8-14-23)25(31-29(26)33)20-34-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3,(H,30,32)(H,31,33)/t25-,26-,27-,28-/m1/s1
SMILES: CC[C@@]1([C@@](N(C(=O)O1)CCC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)C)(C)O)C
InChI: InChI=1S/C19H23F3N2O4/c1-5-17(3)18(4,26)24(16(25)28-17)9-8-13-11(2)23-15-7-6-12(10-14(13)15)27-19(20,21)22/h6-7,10,23,26H,5,8-9H2,1-4H3/t17-,18-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](C(=O)N(C1=O)C2=CC=C(C=C2)I)OC(=O)C
InChI: InChI=1S/C14H12INO6/c1-7(17)21-11-12(22-8(2)18)14(20)16(13(11)19)10-5-3-9(15)4-6-10/h3-6,11-12H,1-2H3/t11-,12-/m1/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3C([C@@H]([C@H](O3)CO)O)(F)F)N)N
InChI: InChI=1S/C10H12F2N6O3/c11-10(12)5(20)3(1-19)21-8(10)18-2-15-4-6(13)16-9(14)17-7(4)18/h2-3,5,8,19-20H,1H2,(H4,13,14,16,17)/t3-,5-,8-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)CC2=CSC(=N2)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H23FN4OS2/c1-12-4-2-3-5-16(12)22-19(26)24-23-17(25)10-15-11-27-18(21-15)13-6-8-14(20)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3,(H,23,25)(H2,22,24,26)/t12-,16-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(CC(F)(F)F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO)C(C)C
InChI: InChI=1S/C29H40F3IN2O6/c1-17(2)20-9-8-18(3)12-24(20)40-15-26(37)35(16-29(30,31)32)22-13-19(28(39)34-10-11-36)14-25(27(22)38)41-23-7-5-4-6-21(23)33/h4-7,14,17-18,20,22,24-25,27,36,38H,8-13,15-16H2,1-3H3,(H,34,39)/t18-,20+,22+,24-,25-,27-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C/C=C/O[C@H](CCC/C=C/C(=O)OCC2=CC=CC=C2)/C=C/C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)(C)C4=CC=CC=C4)C)C(C)(C)C5=CC=CC=C5
InChI: InChI=1S/C54H68O7/c1-40-30-33-46(53(3,4)43-23-13-8-14-24-43)48(37-40)60-51(56)29-19-20-36-58-45(27-17-10-18-28-50(55)59-39-42-21-11-7-12-22-42)32-35-52(57)61-49-38-41(2)31-34-47(49)54(5,6)44-25-15-9-16-26-44/h7-9,11-16,18-26,28-29,32,35-36,40-41,45-49H,10,17,27,30-31,33-34,37-39H2,1-6H3/b28-18+,29-19+,35-32+,36-20+/t40-,41-,45-,46-,47-,48-,49-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)OCC(=O)NCCSCC3=CC=CS3
InChI: InChI=1S/C18H25NO3S2/c20-17(19-5-7-23-12-16-2-1-6-24-16)11-22-18(21)10-15-9-13-3-4-14(15)8-13/h1-2,6,13-15H,3-5,7-12H2,(H,19,20)/t13-,14+,15-/m0/s1
SMILES: CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)O[C@H](C)C(=O)N4CC[C@@]5(CCCC[C@@H]5C4)O
InChI: InChI=1S/C25H31NO5/c1-15-21(10-9-19-18-7-5-8-20(18)24(28)31-22(15)19)30-16(2)23(27)26-13-12-25(29)11-4-3-6-17(25)14-26/h9-10,16-17,29H,3-8,11-14H2,1-2H3/t16-,17-,25-/m1/s1