EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2CN(CC3)C)S(=O)(=O)C4=C(C=C(C=C4)Cl)F
InChI: InChI=1S/C19H20ClFN2O2S/c1-12-3-5-17-14(9-12)15-11-22(2)8-7-18(15)23(17)26(24,25)19-6-4-13(20)10-16(19)21/h3-6,9-10,15,18H,7-8,11H2,1-2H3/t15-,18+/m1/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C)C)C
InChI: InChI=1S/C28H31NO7/c1-12-13(2)25(32)28(3)18(23(12)30)11-17-15(7-8-16-21(17)27(34)29(4)26(16)33)22(28)14-9-19(35-5)24(31)20(10-14)36-6/h7,9-10,16-18,21-22,31H,8,11H2,1-6H3/t16-,17+,18-,21-,22-,28+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC3(CO2)CO3)C)O[C@@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C33H57NO11/c1-11-23-32(8,39)27(37)19(4)24(35)17(2)13-31(7)28(45-30-25(36)22(34(9)10)12-18(3)43-30)20(5)26(21(6)29(38)44-23)40-14-33(15-41-31)16-42-33/h17-23,25-28,30,36-37,39H,11-16H2,1-10H3/t17-,18-,19+,20+,21-,22+,23-,25-,26+,27-,28-,30-,31-,32-,33?/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCCOC)C2=CC3=C(C=C2)OCO3)CCOCCOCCO
InChI: InChI=1S/C24H35NO9/c1-3-31-24-18(6-9-29-12-13-30-11-8-26)19(15-22(34-24)23(27)25-7-10-28-2)17-4-5-20-21(14-17)33-16-32-20/h4-5,14-15,18-19,24,26H,3,6-13,16H2,1-2H3,(H,25,27)/t18-,19-,24-/m1/s1
SMILES: COCCN1C(=O)[C@@H]2[C@H](N(O[C@@H]2C1=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
InChI: InChI=1S/C20H19FN2O4/c1-26-12-11-22-19(24)16-17(13-7-9-14(21)10-8-13)23(27-18(16)20(22)25)15-5-3-2-4-6-15/h2-10,16-18H,11-12H2,1H3/t16-,17-,18+/m1/s1
SMILES: CN(C)CC1=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(C(=O)[C@]4(C(=O)C3C(=O)C2=C(C=C1)O)O)C(=O)N)N(C)C
InChI: InChI=1S/C24H29N3O7/c1-26(2)9-10-5-6-14(28)16-12(10)7-11-8-13-18(27(3)4)20(30)17(23(25)33)22(32)24(13,34)21(31)15(11)19(16)29/h5-6,11,13,15,17-18,28,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,15?,17?,18-,24-/m0/s1
SMILES: CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)COCC3=CC=CC=C3)O)O
InChI: InChI=1S/C16H22N2O4/c1-18(2)16-17-12-14(20)13(19)11(15(12)22-16)9-21-8-10-6-4-3-5-7-10/h3-7,11-15,19-20H,8-9H2,1-2H3/t11-,12-,13-,14-,15+/m1/s1
SMILES: C[C@@H]1C[C@H]([C@@H](CN1C)C)NCCC2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C18H30N2O2/c1-13-12-20(3)14(2)10-16(13)19-9-8-15-6-7-17(21-4)18(11-15)22-5/h6-7,11,13-14,16,19H,8-10,12H2,1-5H3/t13-,14-,16-/m1/s1
SMILES: CC1=C(C=CC(=C1)O[C@H]2[C@@H](OCCO2)OC3=C(C=C(C=C3)Cl)C)Cl
InChI: InChI=1S/C18H18Cl2O4/c1-11-10-14(4-5-15(11)20)23-17-18(22-8-7-21-17)24-16-6-3-13(19)9-12(16)2/h3-6,9-10,17-18H,7-8H2,1-2H3/t17-,18-/m0/s1
SMILES: CC(C)CCC(=O)O[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20+,21-,22-,24+,25+/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)NC(=O)C5=CC6=CC=CC=C6C=C5O)Cl
InChI: InChI=1S/C26H19ClN2O4/c27-19-8-7-17(28-24(31)18-10-13-3-1-2-4-14(13)11-21(18)30)12-20(19)29-25(32)22-15-5-6-16(9-15)23(22)26(29)33/h1-8,10-12,15-16,22-23,30H,9H2,(H,28,31)/t15-,16+,22-,23-/m0/s1
SMILES: CC1=C(C=CC(=C1)F)[C@H]2CN(CC[C@@H]2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)CNC(=O)C
InChI: InChI=1S/C29H32F7N3O3/c1-16-10-21(30)6-7-22(16)23-15-39(25(41)14-37-17(2)40)9-8-24(23)38(5)26(42)27(3,4)18-11-19(28(31,32)33)13-20(12-18)29(34,35)36/h6-7,10-13,23-24H,8-9,14-15H2,1-5H3,(H,37,40)/t23-,24+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)[C@H]2CC(=NOC)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C45H56N4O10S/c1-5-25-57-45-41(49(3)60(54,55)35-20-17-33(18-21-35)47-30(2)52)28-39(48-56-4)37-26-32(15-9-11-23-50)36(16-10-12-24-51)42(43(37)45)38-27-34(19-22-40(38)59-45)58-44(53)46-29-31-13-7-6-8-14-31/h5-8,13-14,17-22,26-27,32,36,41-43,50-51H,1,9-12,15-16,23-25,28-29H2,2-4H3,(H,46,53)(H,47,52)/t32-,36+,41-,42+,43+,45+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=C)[C@@H]2O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C19H24O2/c1-11-9-17-16-5-3-12-10-13(20)4-6-14(12)15(16)7-8-19(17,2)18(11)21/h4,6,10,15-18,20-21H,1,3,5,7-9H2,2H3/t15-,16-,17+,18+,19+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1/C(=N\NC(=O)C3=CC=C(C=C3)COC4=CC=C(C=C4)Cl)/C2
InChI: InChI=1S/C21H19ClN2O2/c22-17-8-10-18(11-9-17)26-13-14-4-6-15(7-5-14)21(25)24-23-20-12-16-2-1-3-19(16)20/h1-2,4-11,16,19H,3,12-13H2,(H,24,25)/b23-20-/t16-,19+/m1/s1
SMILES: CC(=C1[C@@H]2CC[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC5=C(C=C4)OCO5)C
InChI: InChI=1S/C19H19NO4/c1-9(2)15-11-4-5-12(15)17-16(11)18(21)20(19(17)22)10-3-6-13-14(7-10)24-8-23-13/h3,6-7,11-12,16-17H,4-5,8H2,1-2H3/t11-,12+,16-,17-/m1/s1
SMILES: CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O
InChI: InChI=1S/C21H38O24S3/c1-3-4-37-19-15(27)18(44-20-13(25)12(24)10(22)7(2)40-20)16(9(42-19)6-39-47(31,32)33)43-21-14(26)17(45-48(34,35)36)11(23)8(41-21)5-38-46(28,29)30/h7-27H,3-6H2,1-2H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t7-,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19+,20-,21-/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@]45CO[C@@H]([C@H]4O)[C@@H](O5)C6=CC=CC=C6
InChI: InChI=1S/C33H32O6/c1-35-27-17-13-25(14-18-27)33(24-11-7-4-8-12-24,26-15-19-28(36-2)20-16-26)38-22-32-21-37-30(31(32)34)29(39-32)23-9-5-3-6-10-23/h3-20,29-31,34H,21-22H2,1-2H3/t29-,30+,31+,32-/m0/s1
SMILES: C1C2CC3CC1CC(C2)(C3)CNC(=O)[C@@H]4[C@@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)NC9=CC=C(C=C9)C(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C52H51N3O5/c56-48(54-38-21-19-37(20-22-38)51(59)60-30-33-13-5-2-6-14-33)43(26-32-11-3-1-4-12-32)55-50(58)47-45-41-17-9-7-15-39(41)44(40-16-8-10-18-42(40)45)46(47)49(57)53-31-52-27-34-23-35(28-52)25-36(24-34)29-52/h1-22,34-36,43-47H,23-31H2,(H,53,57)(H,54,56)(H,55,58)/t34?,35?,36?,43-,44?,45?,46-,47+,52?/m0/s1
SMILES: C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O
InChI: InChI=1S/C10H12FN5O2/c1-4-5(17)2-6(18-4)16-3-13-7-8(12)14-10(11)15-9(7)16/h3-6,17H,2H2,1H3,(H2,12,14,15)/t4-,5+,6-/m1/s1
SMILES: CCOC(=O)C1=NN([C@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC=C3OC)C4=CC=C(C=C4)C
InChI: InChI=1S/C22H21N3O5/c1-4-30-22(28)18-17-19(25(23-18)14-11-9-13(2)10-12-14)21(27)24(20(17)26)15-7-5-6-8-16(15)29-3/h5-12,17,19H,4H2,1-3H3/t17-,19-/m0/s1
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.C1=CN=CC=C1C(=O)NN
InChI: InChI=1S/C19H18ClN3O5S.C16H19N3O5S.C6H7N3O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;7-9-6(10)5-1-3-8-4-2-5/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);1-4H,7H2,(H,9,10)/t13-,14+,17-;9-,10-,11+,14-;/m11./s1
SMILES: C[C@]12CCCC(C1CC[C@@]([C@@H]2CCOCC3CO3)(C)OCOC)(C)C
InChI: InChI=1S/C21H38O4/c1-19(2)9-6-10-20(3)17(19)7-11-21(4,25-15-22-5)18(20)8-12-23-13-16-14-24-16/h16-18H,6-15H2,1-5H3/t16?,17?,18-,20+,21-/m1/s1
SMILES: CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@@H]([C@H]1C(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)OCC3=CC=CC=C3)C(=O)N4CCCC4)C(C)(C)C
InChI: InChI=1S/C47H68N6O9/c1-8-34(9-2)48-46(60)51-40(47(5,6)7)44(58)53-26-18-23-35(43(57)52-24-16-17-25-52)39(53)42(56)49-36(28-38(54)61-29-32-19-12-10-13-20-32)41(55)50-37(27-31(3)4)45(59)62-30-33-21-14-11-15-22-33/h10-15,19-22,31,34-37,39-40H,8-9,16-18,23-30H2,1-7H3,(H,49,56)(H,50,55)(H2,48,51,60)/t35-,36-,37-,39-,40+/m0/s1
SMILES: CC1=C2[C@H]([C@H]([C@](CC2=NO1)(C)O)C(=O)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C18H21NO4/c1-10(20)17-16(12-5-7-13(22-4)8-6-12)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3/t16-,17-,18-/m1/s1
SMILES: C1CC(C1)C(=O)N[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)N5CC[C@H](C5)N)NC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C32H38N8O3/c33-22-14-15-39(17-22)32-37-29(36-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20)26-30(38-32)40(18-34-26)24-16-23(27(41)28(24)42)35-31(43)21-12-7-13-21/h1-6,8-11,18,21-25,27-28,41-42H,7,12-17,33H2,(H,35,43)(H,36,37,38)/t22-,23+,24-,27-,28+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2C(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C26H42O2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(23)28/h16-17,19-23H,6-15H2,1-5H3/t17-,19-,20+,21-,22-,23-,25-,26-/m1/s1
SMILES: C1=CN(C(=O)NC1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O
InChI: InChI=1S/C11H18N3O9P/c12-6-1-2-14(11(19)13-6)10-9(18)8(17)5(23-10)3-22-24(20,21)4-7(15)16/h1-2,5-6,8-10,17-18H,3-4,12H2,(H,13,19)(H,15,16)(H,20,21)/t5-,6?,8-,9-,10-/m1/s1
SMILES: CC[C@]1([C@]2(C3=C4C(=C(NC4=CC=C3)C)CCN2C(=O)O1)C)C
InChI: InChI=1S/C18H22N2O2/c1-5-17(3)18(4)13-7-6-8-14-15(13)12(11(2)19-14)9-10-20(18)16(21)22-17/h6-8,19H,5,9-10H2,1-4H3/t17-,18+/m0/s1
SMILES: CCOC(=O)O[C@H]1[C@H](SC2=C(C=C(C(=C2)C)C)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C25H32N2O5S/c1-7-31-25(29)32-22-23(18-8-10-19(30-6)11-9-18)33-21-15-17(3)16(2)14-20(21)27(24(22)28)13-12-26(4)5/h8-11,14-15,22-23H,7,12-13H2,1-6H3/t22-,23+/m0/s1
SMILES: C#C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4CCC=CC4)O)O
InChI: InChI=1S/C17H19N5O3/c1-2-11-13(23)14(24)17(25-11)22-9-20-12-15(18-8-19-16(12)22)21-10-6-4-3-5-7-10/h1,3-4,8-11,13-14,17,23-24H,5-7H2,(H,18,19,21)/t10?,11-,13-,14-,17-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OCC5=CC=CC=C5)N=[N+]=[N-]
InChI: InChI=1S/C27H31N10O10P/c1-15-10-36(26(40)30-24(15)38)22-8-18(32-34-28)20(46-22)13-44-48(42,43-12-17-6-4-3-5-7-17)45-14-21-19(33-35-29)9-23(47-21)37-11-16(2)25(39)31-27(37)41/h3-7,10-11,18-23H,8-9,12-14H2,1-2H3,(H,30,38,40)(H,31,39,41)/t18-,19-,20+,21+,22+,23+/m0/s1
SMILES: C[C@H](/C=C\C(Br)Br)[C@@]12[C@@H](O1)[C@@H](N(C3=CC=CC=C23)C(=O)OC4=CC=CC=C4)C#C[Si](C)(C)C
InChI: InChI=1S/C26H27Br2NO3Si/c1-18(14-15-23(27)28)26-20-12-8-9-13-21(20)29(25(30)31-19-10-6-5-7-11-19)22(24(26)32-26)16-17-33(2,3)4/h5-15,18,22-24H,1-4H3/b15-14-/t18-,22+,24+,26-/m1/s1
SMILES: CC(=CCC1=C2C=C(C=C(C2=C(C3=C1[C@@H]([C@]4(CC(=O)C(=C([C@]4(C3=O)O)O)C(=O)C)O)O)O)O)OC)C
InChI: InChI=1S/C26H26O10/c1-10(2)5-6-13-14-7-12(36-4)8-15(28)18(14)21(30)20-19(13)22(31)25(34)9-16(29)17(11(3)27)23(32)26(25,35)24(20)33/h5,7-8,22,28,30-32,34-35H,6,9H2,1-4H3/t22-,25-,26+/m0/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S[C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O)N)CO)O
InChI: InChI=1S/C28H27N3O4S/c29-23-16-17-31(27(34)30-23)26-25(24(33)22(18-32)35-26)36-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32-33H,18H2,(H2,29,30,34)/t22-,24-,25-,26-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C22H17NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1-14,19-20H,(H,25,26)/t19-,20-/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=C(C=C5)Br
InChI: InChI=1S/C21H21BrN4O5/c1-9-15(24-11-5-3-10(22)4-6-11)18(28)14-12(8-31-20(23)29)21(30-2)19-13(25-19)7-26(21)16(14)17(9)27/h3-6,12-13,19,24-25H,7-8H2,1-2H3,(H2,23,29)/t12-,13+,19+,21-/m1/s1
SMILES: COC1=CC=CC(=C1OC)[C@H]2C3=CC(=C(C=C3[C@@H]4CCCC[C@H]4O2)OC)OC
InChI: InChI=1S/C23H28O5/c1-24-19-11-7-9-15(23(19)27-4)22-17-13-21(26-3)20(25-2)12-16(17)14-8-5-6-10-18(14)28-22/h7,9,11-14,18,22H,5-6,8,10H2,1-4H3/t14-,18+,22-/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3
InChI: InChI=1S/C18H22ClNO3/c1-11-2-5-15(19)9-16(11)20-17(21)10-23-18(22)8-14-7-12-3-4-13(14)6-12/h2,5,9,12-14H,3-4,6-8,10H2,1H3,(H,20,21)/t12-,13-,14+/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(C)(C)O
InChI: InChI=1S/C20H30O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10,13,15,17,23H,8-9,11H2,1-6H3/b12-7-/t13-,15+,17+,20+/m0/s1
SMILES: CC(C)[C@@H]1[C@H](C(=O)[C@@H]2[C@]1(CC[C@]3(CC[C@H](C4=C3[C@H]2O[C@H]4OC)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C43H64O5Si2/c1-28(2)33-38(48-49(12,13)40(3,4)5)36(44)35-37-34-32(39(45-11)46-37)31(24-25-42(34,9)26-27-43(33,35)10)47-50(41(6,7)8,29-20-16-14-17-21-29)30-22-18-15-19-23-30/h14-23,28,31,33,35,37-39H,24-27H2,1-13H3/t31-,33-,35+,37-,38-,39-,42-,43+/m1/s1
SMILES: CCC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
InChI: InChI=1S/C24H32O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h7,9,11,16-18,21,26,29H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18+,21+,22-,23-,24+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)CC(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C17H17N3O5/c21-13(18-11-3-5-12(6-4-11)20(24)25)8-19-16(22)14-9-1-2-10(7-9)15(14)17(19)23/h3-6,9-10,14-15H,1-2,7-8H2,(H,18,21)/t9-,10+,14-,15-/m0/s1
SMILES: CC1=CC(=C(C=C1)C)NC(=O)CN2CC[C@@]3(CCCC[C@@H]3[C@@H]2C4=CC=C(C=C4)F)O
InChI: InChI=1S/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25-/m1/s1
SMILES: CCC(=NNC(=O)[C@@H]1C[C@H]1C2=CC=CC=C2)C3=CC=CC=C3O
InChI: InChI=1S/C19H20N2O2/c1-2-17(14-10-6-7-11-18(14)22)20-21-19(23)16-12-15(16)13-8-4-3-5-9-13/h3-11,15-16,22H,2,12H2,1H3,(H,21,23)/t15-,16+/m0/s1
SMILES: CC(=O)NC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)C6=CC=CC=C6)O)O)O)O)Cl
InChI: InChI=1S/C35H38ClNO13/c1-18(38)37-23-14-19(12-13-22(23)36)15-45-34-28(41)26(39)31(24(47-34)16-44-32(43)20-8-4-2-5-9-20)50-35-29(42)27(40)30-25(48-35)17-46-33(49-30)21-10-6-3-7-11-21/h2-14,24-31,33-35,39-42H,15-17H2,1H3,(H,37,38)/t24-,25-,26-,27-,28-,29-,30-,31-,33?,34-,35-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)SC2=NN=C(N2CC=C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C23H32N4O2S/c1-6-14-27-21(18-10-12-19(29-5)13-11-18)25-26-23(27)30-17(4)22(28)24-20-9-7-8-15(2)16(20)3/h6,10-13,15-17,20H,1,7-9,14H2,2-5H3,(H,24,28)/t15-,16-,17-,20+/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H]3CCCC[C@]3(CC[NH+]2CC4=CC=CC=C4Cl)O
InChI: InChI=1S/C23H28ClNO2/c1-27-21-12-5-3-9-18(21)22-19-10-6-7-13-23(19,26)14-15-25(22)16-17-8-2-4-11-20(17)24/h2-5,8-9,11-12,19,22,26H,6-7,10,13-16H2,1H3/p+1/t19-,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)C4=CC=CC(=C4)CNC(=O)NCC5=CC=CC=C5)CSC6=CC=CC=C6C(=O)O
InChI: InChI=1S/C41H40N2O6S/c1-27-36(26-50-37-13-6-5-12-35(37)39(45)46)48-40(49-38(27)32-16-14-29(25-44)15-17-32)33-20-18-31(19-21-33)34-11-7-10-30(22-34)24-43-41(47)42-23-28-8-3-2-4-9-28/h2-22,27,36,38,40,44H,23-26H2,1H3,(H,45,46)(H2,42,43,47)/t27-,36+,38+,40+/m0/s1
SMILES: C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC=C(C=C5)OC6=CC7=CC=CC=C7C=C6
InChI: InChI=1S/C27H21NO3/c29-26-24-20-11-12-21(23-14-22(20)23)25(24)27(30)28(26)17-6-9-18(10-7-17)31-19-8-5-15-3-1-2-4-16(15)13-19/h1-13,20-25H,14H2/t20-,21+,22+,23-,24+,25-
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC4=CC=CC=C4C=C3N
InChI: InChI=1S/C18H16N2O2/c19-15-9-11-5-1-2-6-12(11)10-16(15)20-17(21)13-7-3-4-8-14(13)18(20)22/h1-6,9-10,13-14H,7-8,19H2/t13-,14+
SMILES: C1=NC2C(N1C3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)O)N=C(N=C2N)N.C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
InChI: InChI=1S/C20H32N6O12S2.C10H17N6O7P/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38;11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38);2-6,8-9,17-18H,1H2,(H2,19,20,21)(H4,11,12,14,15)/t;3-,4?,5-,6-,8?,9?/m.0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCCC3
InChI: InChI=1S/C19H26N2O6S/c1-13-10-15(13)19(23)27-12-18(22)20-14-6-7-16(26-2)17(11-14)28(24,25)21-8-4-3-5-9-21/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,20,22)/t13-,15-/m1/s1
SMILES: CC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=CC(=O)NC4=O)[N+](=O)[O-]
InChI: InChI=1S/C26H27N3O8/c1-17(30)35-16-20-22(29(33)34)23(28-13-12-21(31)27-26(28)32)25(37-15-19-10-6-3-7-11-19)24(20)36-14-18-8-4-2-5-9-18/h2-13,20,22-25H,14-16H2,1H3,(H,27,31,32)/t20-,22-,23+,24+,25+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C(=CC(=C6)Br)OC)O)C(=O)C=C(C5=O)Br
InChI: InChI=1S/C31H23Br2NO7/c1-13(35)14-3-5-16(6-4-14)34-30(39)18-8-7-17-19(26(18)31(34)40)11-21-27(23(36)12-22(33)28(21)37)25(17)20-9-15(32)10-24(41-2)29(20)38/h3-7,9-10,12,18-19,25-26,38H,8,11H2,1-2H3/t18-,19+,25+,26-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@]2(N(C(=O)[C@@H](C(=O)O2)[C@H](C=C)C3=CC=CC=C3)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(C)C
InChI: InChI=1S/C37H41NO6/c1-6-30(26-13-9-7-10-14-26)33-34(39)38(28-18-20-29(42-5)21-19-28)37(44-35(33)40,27-15-11-8-12-16-27)36(41)43-32-23-25(4)17-22-31(32)24(2)3/h6-16,18-21,24-25,30-33H,1,17,22-23H2,2-5H3/t25-,30-,31+,32-,33+,37+/m1/s1
SMILES: CC1=CC(=O)C[C@H]2[C@@H]1CC[C@H](N2C(=O)OC)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C29H37NO4Si/c1-21-18-23(31)19-27-26(21)17-16-22(30(27)28(32)33-5)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,18,22,26-27H,16-17,19-20H2,1-5H3/t22-,26+,27-/m0/s1
SMILES: C[C@H]1CC(=O)C[C@H]2[C@@H]1CC[C@H](C23C(=C(C(O3)(C)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C35H48O6Si/c1-24-20-27(36)21-29-28(24)18-19-30(40-42(6,7)33(2,3)4)35(29)32(39-23-26-16-12-9-13-17-26)31(34(5,37)41-35)38-22-25-14-10-8-11-15-25/h8-17,24,28-30,37H,18-23H2,1-7H3/t24-,28+,29-,30+,34?,35?/m0/s1
SMILES: CCC=CC(=O)N(CCC1=CC2=CC=CC=C2N1)[C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=C4C=C(C=C5OC)C=O)C(=O)NCCO
InChI: InChI=1S/C32H35N3O7/c1-3-4-9-27(38)35(12-10-21-16-20-7-5-6-8-24(20)34-21)25-17-23(32(40)33-11-13-36)28-22-14-19(18-37)15-26(41-2)30(22)42-31(28)29(25)39/h4-9,14-18,25,28-29,31,34,36,39H,3,10-13H2,1-2H3,(H,33,40)/t25-,28+,29+,31+/m1/s1
SMILES: CCOC(=O)CC(=O)C[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C33H47NO7Si/c1-10-38-29(36)22-24(35)21-28-27(34(33(8,9)40-28)30(37)41-31(2,3)4)23-39-42(32(5,6)7,25-17-13-11-14-18-25)26-19-15-12-16-20-26/h11-20,27-28H,10,21-23H2,1-9H3/t27-,28-/m0/s1
SMILES: C1CCN(C1)C[C@@H]\2[C@@H]3C[C@H](/C2=N\OCC4=CC=CC=C4)[C@@H]5[C@H]3CCC5
InChI: InChI=1S/C22H30N2O/c1-2-7-16(8-3-1)15-25-23-22-20-13-19(17-9-6-10-18(17)20)21(22)14-24-11-4-5-12-24/h1-3,7-8,17-21H,4-6,9-15H2/b23-22+/t17-,18+,19-,20+,21-/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@@H]4[C@]1([C@H](C(=O)O2)N(O4)CC5=CC=CC=C5C=CCC6=CC=CC=C6O)C(=O)NCCC(=O)NCCO)OC7(O3)CC8=CC=CC=C8C7
InChI: InChI=1S/C39H41N3O9/c43-19-18-40-31(45)16-17-41-37(47)39-22-30-32-33(50-38(49-32)20-26-10-2-3-11-27(26)21-38)35(39)51-42(34(39)36(46)48-30)23-28-12-4-1-8-24(28)13-7-14-25-9-5-6-15-29(25)44/h1-13,15,30,32-35,43-44H,14,16-23H2,(H,40,45)(H,41,47)/t30-,32+,33+,34+,35-,39+/m1/s1
SMILES: CCCC[C@@H](C)/C=C\1/CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O
InChI: InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10-/t12-,14+,15-,16-/m1/s1
SMILES: CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C)C
InChI: InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28+,29-,30+,31+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)O[C@]([C@@]2(CC=C)OCC3=CC=CC=C3)(CO)COCC4=CC=CC=C4)C
InChI: InChI=1S/C26H32O6/c1-4-15-26(29-17-21-13-9-6-10-14-21)22-23(31-24(2,3)30-22)32-25(26,18-27)19-28-16-20-11-7-5-8-12-20/h4-14,22-23,27H,1,15-19H2,2-3H3/t22-,23-,25+,26-/m0/s1
SMILES: CO[C@]1(C[C@@H]1C(=O)N/N=C\C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C18H17N3O4/c1-25-18(14-5-3-2-4-6-14)11-16(18)17(22)20-19-12-13-7-9-15(10-8-13)21(23)24/h2-10,12,16H,11H2,1H3,(H,20,22)/b19-12-/t16-,18-/m1/s1
SMILES: COC1=C2C3=C(C=C[C@H]4[C@@]3([C@@H](O2)CC=C4)CC#N)C=C1
InChI: InChI=1S/C17H15NO2/c1-19-13-8-6-11-5-7-12-3-2-4-14-17(12,9-10-18)15(11)16(13)20-14/h2-3,5-8,12,14H,4,9H2,1H3/t12-,14-,17+/m0/s1
SMILES: C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O.[NH4+]
InChI: InChI=1S/C22H24N2O8.H3N/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H3/t9-,10-,15+,21+,22-;/m0./s1
SMILES: C[C@]12C[C@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)SCF)OC(=O)C4=CC=CO4)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
InChI: InChI=1S/C26H27F3O6S/c1-23-7-5-14(30)10-17(23)18(28)11-16-15-6-8-25(22(33)36-13-27,35-21(32)19-4-3-9-34-19)24(15,2)12-20(31)26(16,23)29/h3-5,7,9-10,15-16,18,20,31H,6,8,11-13H2,1-2H3/t15-,16-,18-,20+,23-,24-,25-,26-/m0/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC(=CC=C1)C2=CC(=CC=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C40H47N3O8/c1-4-49-37(47)22-42-40(48)41-21-28-8-5-9-30(18-28)31-10-6-12-33(19-31)39-50-36(24-43(3)23-35(46)32-11-7-13-34(45)20-32)26(2)38(51-39)29-16-14-27(25-44)15-17-29/h5-20,26,35-36,38-39,44-46H,4,21-25H2,1-3H3,(H2,41,42,48)/t26-,35-,36+,38+,39+/m1/s1
SMILES: CC1(N([C@H](CO1)CCC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](N2C(=O)OCC3=CC=CC=C3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C55H66N2O9/c1-54(2,3)66-53(59)57-46(39-65-55(57,4)5)32-21-33-47-49(61-35-42-24-13-7-14-25-42)51(63-37-44-28-17-9-18-29-44)50(62-36-43-26-15-8-16-27-43)48(40-60-34-41-22-11-6-12-23-41)56(47)52(58)64-38-45-30-19-10-20-31-45/h6-20,22-31,46-51H,21,32-40H2,1-5H3/t46-,47-,48-,49-,50+,51+/m0/s1
SMILES: CC(C)(C)[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI: InChI=1S/C40H48N4O7/c1-6-24-22-40(24,38(48)49)44-36(46)30-19-27(18-29(30)35(45)43-34(39(2,3)4)37(47)41-25-14-10-11-15-25)51-33-21-31(23-12-8-7-9-13-23)42-32-20-26(50-5)16-17-28(32)33/h6-9,12-13,16-17,20-21,24-25,27,29-30,34H,1,10-11,14-15,18-19,22H2,2-5H3,(H,41,47)(H,43,45)(H,44,46)(H,48,49)/t24-,27+,29-,30-,34-,40-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@@H]5C[C@@H]([C@@H]([C@@H](O5)C(F)(F)F)O)O)O
InChI: InChI=1S/C33H39F3O12Si/c1-31(2,3)49(5,6)46-13-19(38)32(44)11-15-22(18(12-32)47-20-10-16(37)27(41)30(48-20)33(34,35)36)29(43)24-23(26(15)40)25(39)14-8-7-9-17(45-4)21(14)28(24)42/h7-9,16,18,20,27,30,37,40-41,43-44H,10-13H2,1-6H3/t16-,18-,20-,27-,30+,32-/m0/s1
SMILES: CSC1=C(C=C(C=C1)C(=O)OCC(=O)N2CC[C@H]3CCCC[C@H]3C2)[N+](=O)[O-]
InChI: InChI=1S/C19H24N2O5S/c1-27-17-7-6-14(10-16(17)21(24)25)19(23)26-12-18(22)20-9-8-13-4-2-3-5-15(13)11-20/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3/t13-,15+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NN=C(S2)NC3=CC=CC(=C3)C
InChI: InChI=1S/C19H26N4OS2/c1-12-7-6-9-15(11-12)20-18-22-23-19(26-18)25-14(3)17(24)21-16-10-5-4-8-13(16)2/h6-7,9,11,13-14,16H,4-5,8,10H2,1-3H3,(H,20,22)(H,21,24)/t13-,14+,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2Cl
InChI: InChI=1S/C18H24ClNO4/c1-12-7-3-5-9-15(12)20-18(22)13(2)24-17(21)11-23-16-10-6-4-8-14(16)19/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3,(H,20,22)/t12-,13-,15+/m1/s1
SMILES: CC1=NC2=C(C(=C(S2)C(=O)OC)CC(=O)N3CCC[C@@H]4[C@H]3CCCC4)C(=O)N1
InChI: InChI=1S/C20H25N3O4S/c1-11-21-18(25)16-13(17(20(26)27-2)28-19(16)22-11)10-15(24)23-9-5-7-12-6-3-4-8-14(12)23/h12,14H,3-10H2,1-2H3,(H,21,22,25)/t12-,14-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=C(C=C(C=C4)O)Cl)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9
InChI: InChI=1S/C47H33ClN2O6/c48-37-23-30(51)19-20-32(37)42-31-21-22-33-41(46(55)50(45(33)54)29-17-15-27(16-18-29)44-49-38-13-7-8-14-39(38)56-44)35(31)24-36-43(53)34(26-9-3-1-4-10-26)25-40(52)47(36,42)28-11-5-2-6-12-28/h1-21,23,25,33,35-36,41-42,51H,22,24H2/t33-,35+,36-,41-,42+,47-/m0/s1
SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OCP(=O)(O)O)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O
InChI: InChI=1S/C39H51N6O11PS/c1-7-22-17-39(22,35(48)49)44-33(46)30-15-25(18-45(30)34(47)32(38(4,5)6)43-37(50)56-23-10-8-9-11-23)55-31-16-28(29-19-58-36(42-29)40-21(2)3)41-27-14-24(12-13-26(27)31)54-20-57(51,52)53/h7,12-14,16,19,21-23,25,30,32H,1,8-11,15,17-18,20H2,2-6H3,(H,40,42)(H,43,50)(H,44,46)(H,48,49)(H2,51,52,53)/t22-,25-,30+,32-,39-/m1/s1