EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C[C@H]1[C@@H](OC(O1)(C)C)[C@H]([C@H]2COC(O2)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C50H101NO5Si/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-51(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2)42-44-46(55-50(8,9)53-44)47(45-43-52-49(6,7)54-45)56-57(10,11)48(3,4)5/h44-47H,12-43H2,1-11H3/t44-,45+,46+,47-/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@@H](C[C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O[C@@]15CC[C@@]6(O5)C7(CC[C@H](O6)C=C)SCCCS7
InChI: InChI=1S/C37H50O5S2Si/c1-6-28-18-19-37(43-22-13-23-44-37)36(40-28)21-20-35(42-36)27(2)24-32-33(41-35)25-29(39-32)26-38-45(34(3,4)5,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h6-12,14-17,27-29,32-33H,1,13,18-26H2,2-5H3/t27-,28-,29+,32-,33-,35-,36-/m1/s1
SMILES: CN(C)C(=O)[C@@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)[O-]
InChI: InChI=1S/C20H19NO3/c1-21(2)19(22)17-15-11-7-3-5-9-13(11)16(18(17)20(23)24)14-10-6-4-8-12(14)15/h3-10,15-18H,1-2H3,(H,23,24)/p-1/t15?,16?,17-,18+/m0/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC(=CC=C2)F)C(=O)OCCOC3=CC=CC=C3
InChI: InChI=1S/C20H19FN2O4/c1-13-17(19(24)27-11-10-26-16-8-3-2-4-9-16)18(23-20(25)22-13)14-6-5-7-15(21)12-14/h2-9,12,17-18H,1,10-11H2,(H2,22,23,25)/t17-,18+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@H](C[C@]34C)I)OC(=O)C)C
InChI: InChI=1S/C29H41IO3/c1-17(2)8-7-9-18(3)21-10-11-22-20-14-26(32)24-15-27(33-19(4)31)25(30)16-29(24,6)23(20)12-13-28(21,22)5/h11,14-15,17-18,21,23,25,27H,7-10,12-13,16H2,1-6H3/t18-,21-,23+,25+,27+,28-,29-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@@H](C[C@H]4[C@@H]3C/C(=C/S(=NC)(=O)C5=CC=CC=C5)/C4)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C49H59NO3SSi2/c1-48(2,3)55(41-25-15-9-16-26-41,42-27-17-10-18-28-42)52-36-46-45-34-38(37-54(51,50-7)40-23-13-8-14-24-40)33-39(45)35-47(46)53-56(49(4,5)6,43-29-19-11-20-30-43)44-31-21-12-22-32-44/h8-32,37,39,45-47H,33-36H2,1-7H3/b38-37+/t39-,45-,46+,47+,54?/m0/s1
SMILES: C[C@]12CCC3[C@H](C1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O
InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13-,15?,18+,19+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H](N(O1)CC2=CC=CC=C2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H39NO4SSi/c1-27-33(40(36,37)29-19-11-6-12-20-29)32(35(39-27)25-28-17-9-5-10-18-28)26-38-41(34(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,27,32-33H,25-26H2,1-4H3/t27-,32+,33-/m1/s1
SMILES: CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)OC)N=[N+]=[N-]
InChI: InChI=1S/C21H29N6O9P/c1-12-10-27(21(30)23-19(12)28)18-9-16(24-26-22)17(35-18)11-34-37(31,25-13(2)20(29)33-4)36-15-7-5-14(32-3)6-8-15/h5-8,12-13,16-18H,9-11H2,1-4H3,(H,25,31)(H,23,28,30)/t12?,13?,16-,17+,18+,37?/m0/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5Br)Br)O)OC)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)F
InChI: InChI=1S/C32H25Br2ClFN5O6/c1-38-30(45)39-12-11-19-22(41(39)31(38)46)14-21-28(43)40(37-18-9-7-17(36)8-10-18)29(44)32(21,15-3-5-16(35)6-4-15)24(19)20-13-23(47-2)27(42)26(34)25(20)33/h3-11,13,21-22,24,37,42H,12,14H2,1-2H3/t21-,22+,24+,32+/m0/s1
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)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(CC(C)C)CC(=O)NO
InChI: InChI=1S/C35H58N10O12S/c1-18(2)12-20(13-26(47)45-57)33(54)40-19(3)32(53)42-22(14-29(50)51)34(55)39-15-27(48)38-16-28(49)41-21(31(36)52)8-6-7-11-37-25(46)10-5-4-9-24-30-23(17-58-24)43-35(56)44-30/h18-24,30,57H,4-17H2,1-3H3,(H2,36,52)(H,37,46)(H,38,48)(H,39,55)(H,40,54)(H,41,49)(H,42,53)(H,45,47)(H,50,51)(H2,43,44,56)/t19-,20?,21-,22-,23-,24-,30-/m0/s1
SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC(=C(C4)OC)C=O)C)C)C
InChI: InChI=1S/C24H36O4/c1-15(26)28-24(4)11-9-20-18-7-6-17-12-21(27-5)16(14-25)13-22(17,2)19(18)8-10-23(20,24)3/h14,17-20H,6-13H2,1-5H3/t17-,18+,19-,20-,22-,23-,24-/m0/s1
SMILES: CC1=NC(=CC=C1)NC(=O)CCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H21N3O3/c1-12-6-4-9-15(19-12)20-16(22)10-5-11-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-4,6,9,13-14H,5,7-8,10-11H2,1H3,(H,19,20,22)/t13-,14+
SMILES: CC[NH+](CC)CC.C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)N4C=CC(=O)NC4=O)CO[P+](=O)[O-]
InChI: InChI=1S/C23H19N2O10P.C6H15N/c26-17-11-12-25(23(29)24-17)20-19(35-22(28)15-9-5-2-6-10-15)18(16(33-20)13-32-36(30)31)34-21(27)14-7-3-1-4-8-14;1-4-7(5-2)6-3/h1-12,16,18-20H,13H2,(H,24,26,29);4-6H2,1-3H3/p+1/t16-,18-,19-,20-;/m1./s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(O2)C(C)(C)CCCN)C(=O)O)O.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)C[N+]4=CC=CC=C4)C(=O)[O-]
InChI: InChI=1S/C22H22N6O7S2.C14H22N2O5/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;1-7(17)8-11(18)16-9(13(19)20)10(21-12(8)16)14(2,3)5-4-6-15/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);7-8,12,17H,4-6,15H2,1-3H3,(H,19,20)/b26-13-;/t14-,18-;7-,8+,12-/m11/s1
SMILES: CCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3C[C@H]4[C@H](O3)CO[Si](O[Si](O4)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C35H63N5O6Si2/c1-10-11-12-13-14-15-16-17-18-19-20-36-35-38-33(41)31-32(34(42)39-35)40(23-37-31)30-21-28-29(44-30)22-43-47(24(2)3,25(4)5)46-48(45-28,26(6)7)27(8)9/h23-30H,10-22H2,1-9H3,(H2,36,38,39,41,42)/t28-,29+,30+/m0/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC5=C(C=C4)C(=CC=C5)S(=O)(=O)O)C(=O)O
InChI: InChI=1S/C23H20N6O8S3/c1-37-27-16(14-10-39-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)12(9-38-21(17)29)8-28-6-5-13-11(7-28)3-2-4-15(13)40(34,35)36/h2-7,10,17,21H,8-9H2,1H3,(H4-,24,25,26,30,32,33,34,35,36)/p+1/b27-16-/t17-,21-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C(C)(C)C)[C@@]3([NH2+]1)C4=CC=CC(=C4NC3=O)C
InChI: InChI=1S/C19H23N3O3/c1-9-7-6-8-11-14(9)20-17(25)19(11)13-12(10(2)21-19)15(23)22(16(13)24)18(3,4)5/h6-8,10,12-13,21H,1-5H3,(H,20,25)/p+1/t10-,12-,13+,19+/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=CC(=C(C=C4)O)F)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)O
InChI: InChI=1S/C22H15BrFNO6/c23-13-7-16(27)19-12(20(13)28)6-11-9(17(19)8-1-4-15(26)14(24)5-8)2-3-10-18(11)22(30)25(31)21(10)29/h1-2,4-5,7,10-11,17-18,26,31H,3,6H2/t10-,11+,17-,18-/m0/s1
SMILES: CC[Si](CC)(CC)OC12CCC=C(C1=CC3=CC[C@@H]([C@]3(CC2)C)C(C)C)C(=O)OC
InChI: InChI=1S/C26H42O3Si/c1-8-30(9-2,10-3)29-26-15-11-12-21(24(27)28-7)23(26)18-20-13-14-22(19(4)5)25(20,6)16-17-26/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,25+,26?/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O
InChI: InChI=1S/C30H22FNO7/c1-13-9-23(34)26-20(27(13)35)12-19-17(24(26)14-5-8-22(33)21(31)11-14)6-7-18-25(19)29(37)32(28(18)36)16-4-2-3-15(10-16)30(38)39/h2-6,8-11,18-19,24-25,33H,7,12H2,1H3,(H,38,39)/t18-,19+,24-,25-/m0/s1
SMILES: CC(=O)O[C@H]1C[C@@H]([C@H](C[C@@H]1OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C12H18O7/c1-6(13)17-10-5-12(19-8(3)15)11(4-9(10)16)18-7(2)14/h9-12,16H,4-5H2,1-3H3/t9-,10-,11-,12-/m0/s1
SMILES: CC(=O)OC1C=C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=CC2=C1)CC[C@]4(CO)O)C)C
InChI: InChI=1S/C22H30O4/c1-14(24)26-16-6-9-20(2)15(12-16)4-5-17-18(20)7-10-21(3)19(17)8-11-22(21,25)13-23/h4-6,9,12,16-19,23,25H,7-8,10-11,13H2,1-3H3/t16?,17-,18+,19+,20+,21+,22-/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)N(C(=O)[C@]5([C@H]4C=CC6=CC(=C(C=C6)O)OC)C)C7=CC=CC=C7
InChI: InChI=1S/C38H36N2O6/c1-4-22-10-14-25(15-11-22)39-34(42)27-17-16-26-28(33(27)36(39)44)21-30-35(43)40(24-8-6-5-7-9-24)37(45)38(30,2)29(26)18-12-23-13-19-31(41)32(20-23)46-3/h5-16,18-20,27-30,33,41H,4,17,21H2,1-3H3/t27-,28+,29-,30-,33-,38-/m0/s1
SMILES: CC(=O)[C@@]12[C@@H](O1)C[C@H]3[C@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI: InChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20+,21-/m0/s1
SMILES: CC1=CC=CC=C1C(=O)NNC(=O)CSC2=NN=NN2[C@@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C18H22N6O2S/c1-11-4-2-3-5-14(11)17(26)20-19-16(25)10-27-18-21-22-23-24(18)15-9-12-6-7-13(15)8-12/h2-5,12-13,15H,6-10H2,1H3,(H,19,25)(H,20,26)/t12-,13-,15+/m0/s1
SMILES: C[C@@H]1C(C(=O)[C@@H]2[C@@]13CC[C@@H](C3)C(C2(C)C)OCC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C23H30O4/c1-14-17(21(25)26-4)18(24)19-22(2,3)20(16-10-11-23(14,19)12-16)27-13-15-8-6-5-7-9-15/h5-9,14,16-17,19-20H,10-13H2,1-4H3/t14-,16+,17?,19+,20?,23-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)P(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)N
InChI: InChI=1S/C21H29FN10O18P4/c22-21(51(37,38)49-53(41,42)45-1-7-11(33)13(35)19(47-7)31-5-29-9-15(23)25-3-27-17(9)31)52(39,40)50-54(43,44)46-2-8-12(34)14(36)20(48-8)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
SMILES: CC1=C([C@]2(CC[C@@H]3[C@H]([C@@H]2C1)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(=O)C
InChI: InChI=1S/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h6,18-21H,7-13H2,1-5H3/t18-,19+,20+,21-,23-,24-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCOCC3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C21H33N6O8PS/c1-14-12-27(20(30)23-18(14)28)17-11-15(24-25-22)16(35-17)13-34-36(31,26-5-7-32-8-6-26)33-9-10-37-19(29)21(2,3)4/h12,15-17H,5-11,13H2,1-4H3,(H,23,28,30)/t15-,16+,17+,36?/m0/s1
SMILES: CCN1C2=C(C=C(C=C2)C(=O)N3CC[C@H]4CCCC[C@H]4C3)N=C(C1=O)C
InChI: InChI=1S/C21H27N3O2/c1-3-24-19-9-8-16(12-18(19)22-14(2)20(24)25)21(26)23-11-10-15-6-4-5-7-17(15)13-23/h8-9,12,15,17H,3-7,10-11,13H2,1-2H3/t15-,17+/m1/s1
SMILES: C[C@@]12[C@H]3CC4=CC=CC=C4N1[C@](C3)(C(=O)O2)C5=CC=CC=C5
InChI: InChI=1S/C19H17NO2/c1-18-15-11-13-7-5-6-10-16(13)20(18)19(12-15,17(21)22-18)14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3/t15-,18+,19-/m0/s1
SMILES: CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)CC(C)(C)C(=O)O
InChI: InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(23-33(2,3)32(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,25,27,30H,4,13-17,20-23H2,1-3H3,(H,39,40)/t27-,30+/m0/s1
SMILES: C[C@@]1([C@@H](C[C@@]1(CO)F)N2C=NC3=C(N=CN=C32)N)F
InChI: InChI=1S/C11H13F2N5O/c1-10(12)6(2-11(10,13)3-19)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,19H,2-3H2,1H3,(H2,14,15,16)/t6-,10+,11+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H21NO7S/c29-25(18-10-4-1-5-11-18)32-16-21-22(34-26(30)19-12-6-2-7-13-19)23(24(33-21)28-17-36)35-27(31)20-14-8-3-9-15-20/h1-15,21-24H,16H2/t21-,22-,23-,24-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]2[C@@H](C[C@]4([C@@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O
InChI: InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22-,23+,24+,25+/m1/s1
SMILES: C1C[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC(=CC=C4)F)[C@]5([NH+]2C1)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C22H18FN3O3/c23-12-5-3-6-13(11-12)26-19(27)17-16-9-4-10-25(16)22(18(17)20(26)28)14-7-1-2-8-15(14)24-21(22)29/h1-3,5-8,11,16-18H,4,9-10H2,(H,24,29)/p+1/t16-,17-,18+,22-/m1/s1
SMILES: CSC1=C(C(=O)[C@@]2([C@H]3C[C@@H]([C@@]2(C1=O)Cl)C=C3)Cl)SC
InChI: InChI=1S/C13H12Cl2O2S2/c1-18-8-9(19-2)11(17)13(15)7-4-3-6(5-7)12(13,14)10(8)16/h3-4,6-7H,5H2,1-2H3/t6-,7+,12-,13+
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=CC=CC=C3F
InChI: InChI=1S/C18H21FN2O4/c1-12-6-4-5-9-18(12)16(23)21(17(24)20-18)10-15(22)25-11-13-7-2-3-8-14(13)19/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,24)/t12-,18-/m1/s1
SMILES: C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13+,14-,15-,16+/m1/s1
SMILES: CN(C)C(=O)COC(=O)[C@H]1CCCC[C@H]1C2=NC3=CC=CC=C3S2
InChI: InChI=1S/C18H22N2O3S/c1-20(2)16(21)11-23-18(22)13-8-4-3-7-12(13)17-19-14-9-5-6-10-15(14)24-17/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3/t12-,13+/m1/s1
SMILES: CCC(=O)N(CC1=CC=CC=C1F)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C27H30FIN2O7/c1-3-24(34)31(14-17-6-4-5-7-19(17)28)21-12-18(27(36)30-8-9-32)13-22(25(21)35)38-26-20(29)10-16(15-33)11-23(26)37-2/h4-7,10-11,13,15,21-22,25,32,35H,3,8-9,12,14H2,1-2H3,(H,30,36)/t21-,22+,25+/m1/s1
SMILES: CC1=CC=C(C=C1)NC(=O)N(CCO[C@@H]2C[C@@H]3CC[C@]2(C3(C)C)C)C4CCCCC4
InChI: InChI=1S/C26H40N2O2/c1-19-10-12-21(13-11-19)27-24(29)28(22-8-6-5-7-9-22)16-17-30-23-18-20-14-15-26(23,4)25(20,2)3/h10-13,20,22-23H,5-9,14-18H2,1-4H3,(H,27,29)/t20-,23+,26+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N[C@H]4[C@@H]([C@H]([C@@H](C5=C4C6=CC7=CC=CC=C7C=C6C=C5)O)O)O)CO)O
InChI: InChI=1S/C28H27N5O6/c34-10-19-18(35)9-20(39-19)33-12-31-23-27(29-11-30-28(23)33)32-22-21-16(24(36)26(38)25(22)37)6-5-15-7-13-3-1-2-4-14(13)8-17(15)21/h1-8,11-12,18-20,22,24-26,34-38H,9-10H2,(H,29,30,32)/t18-,19+,20+,22+,24+,25-,26-/m0/s1
SMILES: CCOC1([C@@]2([C@@H]([C@@]2(C(=N1)N)C#N)CC3=CC=CC=C3)C#N)OCC
InChI: InChI=1S/C18H20N4O2/c1-3-23-18(24-4-2)17(12-20)14(10-13-8-6-5-7-9-13)16(17,11-19)15(21)22-18/h5-9,14H,3-4,10H2,1-2H3,(H2,21,22)/t14-,16-,17-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C4=C(C(=CC=C4)C(=O)O)N[C@H]3C5=CC(=CC=C5)C(F)(F)F
InChI: InChI=1S/C22H20F3NO2/c23-22(24,25)14-4-1-3-13(10-14)19-18-12-8-7-11(9-12)17(18)15-5-2-6-16(21(27)28)20(15)26-19/h1-6,10-12,17-19,26H,7-9H2,(H,27,28)/t11-,12+,17+,18+,19-/m0/s1
SMILES: CC(=C(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)OCC#C)C
InChI: InChI=1S/C32H30N2O5/c1-4-20-38-31-27(33-26(35)21-23-14-8-5-9-15-23)30(36)34(31)28(22(2)3)32(37)39-29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h1,5-19,27,29,31H,20-21H2,2-3H3,(H,33,35)/t27-,31-/m1/s1
SMILES: C1[C@H]([C@H](O[C@H](O1)C2=CC=C(C=C2)OCCCCCCOC3=C(C=CC(=C3)C(=O)O)OCCN4C=CN=C4)C5=CC=CC=C5O)C/C=C\CCC(=O)O
InChI: InChI=1S/C40H46N2O10/c43-34-12-7-6-11-33(34)38-31(10-4-3-5-13-37(44)45)27-51-40(52-38)29-14-17-32(18-15-29)48-23-8-1-2-9-24-49-36-26-30(39(46)47)16-19-35(36)50-25-22-42-21-20-41-28-42/h3-4,6-7,11-12,14-21,26,28,31,38,40,43H,1-2,5,8-10,13,22-25,27H2,(H,44,45)(H,46,47)/b4-3-/t31-,38+,40+/m1/s1
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)OCC3=CC=CC=C3)(C(=O)OC)O)C(=O)OCC4=CC=CC=C4)CCC(=C)C([C@H](C)CC5=CC=CC=C5)OC(=O)C)O
InChI: InChI=1S/C50H60O14/c1-8-32(2)28-33(3)24-25-40(52)62-43-42(53)48(27-26-34(4)41(61-36(6)51)35(5)29-37-18-12-9-13-19-37)63-44(45(54)59-30-38-20-14-10-15-21-38)49(57,46(55)58-7)50(43,64-48)47(56)60-31-39-22-16-11-17-23-39/h9-25,32-33,35,41-44,53,57H,4,8,26-31H2,1-3,5-7H3/b25-24+/t32-,33+,35+,41?,42+,43+,44+,48+,49+,50+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N([C@H]2CCC(=O)C[C@@H]2C3=CN=C(C=C3)Cl)S(=O)(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C25H25ClN2O5S2/c1-17-3-9-21(10-4-17)34(30,31)28(35(32,33)22-11-5-18(2)6-12-22)24-13-8-20(29)15-23(24)19-7-14-25(26)27-16-19/h3-7,9-12,14,16,23-24H,8,13,15H2,1-2H3/t23-,24+/m1/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC=CC=C6)C)C(=O)N(C4=O)C
InChI: InChI=1S/C30H30N2O5/c1-15-12-17(13-16(2)25(15)33)24-19-10-11-20-23(28(36)31(4)26(20)34)21(19)14-22-27(35)32(29(37)30(22,24)3)18-8-6-5-7-9-18/h5-10,12-13,20-24,33H,11,14H2,1-4H3/t20-,21+,22-,23-,24-,30+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2CN=[N+]=[N-])OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC=C
InChI: InChI=1S/C32H35N3O7/c1-3-18-38-30-29(40-21-24-14-8-5-9-15-24)28(39-20-23-12-6-4-7-13-23)27(42-32(30)37-2)22-41-31(36)26-17-11-10-16-25(26)19-34-35-33/h3-17,27-30,32H,1,18-22H2,2H3/t27-,28-,29+,30-,32-/m1/s1
SMILES: CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20+/m1/s1
SMILES: CC(C)N1C(=O)[C@H]2[C@@H](N(O[C@@H]2C1=O)C3=CC=CC=C3)C4=C(C=C(C=C4)OC)OC
InChI: InChI=1S/C22H24N2O5/c1-13(2)23-21(25)18-19(16-11-10-15(27-3)12-17(16)28-4)24(29-20(18)22(23)26)14-8-6-5-7-9-14/h5-13,18-20H,1-4H3/t18-,19-,20-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC4=CC=CS4)O2
InChI: InChI=1S/C16H17NO4S/c1-2-20-15(19)12-11-5-6-16(21-11)9-17(14(18)13(12)16)8-10-4-3-7-22-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13+,16-/m1/s1
SMILES: C1[C@H]2[C@H]3[C@H]4[C@@H]1[C@H]5[C@@H]2[C@H]6[C@@H]3[C@H]7[C@@H]4C[C@@]5([C@@H]6C7)OC(=O)C(F)(F)F
InChI: InChI=1S/C17H17F3O2/c18-17(19,20)15(21)22-16-3-7-4-2-8(16)13-10(4)11-5-1-6(9(7)11)14(16)12(5)13/h4-14H,1-3H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14+,16+/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=C4CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CN7CCOCC7
InChI: InChI=1S/C42H45N3O8/c1-28-37(25-44-19-21-50-22-20-44)52-41(53-39(28)32-13-11-29(26-46)12-14-32)33-17-15-31(16-18-33)35-10-6-5-9-34(35)24-45-38(47)23-36(40(45)48)43-42(49)51-27-30-7-3-2-4-8-30/h2-18,28,36-37,39,41,46H,19-27H2,1H3,(H,43,49)/t28-,36?,37+,39+,41+/m1/s1
SMILES: C[C@H](CCC1=CC=CC=C1)NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H24N2O3/c1-14(11-12-15-7-3-2-4-8-15)21-18(23)13-22-19(24)16-9-5-6-10-17(16)20(22)25/h2-8,14,16-17H,9-13H2,1H3,(H,21,23)/t14-,16+,17+/m1/s1
SMILES: CC1(C[C@@]([C@@H](CO1)CC2=CC=CC=C2)(CC#N)CC3=CC=CC=C3)C
InChI: InChI=1S/C23H27NO/c1-22(2)18-23(13-14-24,16-20-11-7-4-8-12-20)21(17-25-22)15-19-9-5-3-6-10-19/h3-12,21H,13,15-18H2,1-2H3/t21-,23-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC(=CC=C5)OC)(C4(C)C)O)O)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C38H54O12Si/c1-11-51(12-2,13-3)50-27-18-28-37(20-46-28,49-23(6)40)31-33(48-34(43)24-15-14-16-25(17-24)45-10)38(44)19-26(41)21(4)29(35(38,7)8)30(47-22(5)39)32(42)36(27,31)9/h14-17,26-28,30-31,33,41,44H,11-13,18-20H2,1-10H3/t26-,27-,28+,30+,31-,33-,36+,37-,38+/m0/s1
SMILES: CC[C@@]12C=CO[C@@H]([C@]13[C@H]2CCO3)C4=CC=C(C=C4)C
InChI: InChI=1S/C17H20O2/c1-3-16-9-11-18-15(13-6-4-12(2)5-7-13)17(16)14(16)8-10-19-17/h4-7,9,11,14-15H,3,8,10H2,1-2H3/t14-,15+,16-,17+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C/C(=N/O)/CC[C@H]34
InChI: InChI=1S/C19H29NO2/c1-18-9-7-15-14-6-4-13(20-22)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21-22H,3-10H2,1-2H3/b20-13+/t14-,15+,16+,17-,18-,19-/m0/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)O)O)O)O)O)C(=C6)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)O
InChI: InChI=1S/C48H42O14/c49-24-7-1-20(2-8-24)35-37(23-13-27(52)15-29(14-23)60-19-34-44(56)45(57)46(58)48(59)62-34)40-32(55)18-33-41-39(47(61-33)22-5-11-26(51)12-6-22)30-16-28(53)17-31(54)38(30)36(42(35)43(40)41)21-3-9-25(50)10-4-21/h1-18,34-37,39,42,44-59H,19H2/t34-,35+,36+,37+,39+,42+,44-,45+,46-,47-,48-/m1/s1
SMILES: C[C@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)O[C@H]([C@@H](NC1=O)COC)C2=CC=CC=C2
InChI: InChI=1S/C25H36N2O6/c1-18(16-28)26-22(29)15-20-13-7-4-3-5-10-14-23(30)33-24(19-11-8-6-9-12-19)21(17-32-2)27-25(20)31/h4,6-9,11-12,18,20-21,24,28H,3,5,10,13-17H2,1-2H3,(H,26,29)(H,27,31)/t18-,20-,21+,24+/m1/s1
SMILES: C[C@@]12CC[C@H](CC1=CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC(=CC5=CC=CC=C5)C4=O)C)O
InChI: InChI=1S/C26H32O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-23,27H,9-13,15-16H2,1-2H3/t20-,21-,22+,23-,25-,26-/m1/s1
SMILES: CCOP(=O)([C@@]12[C@H]3[C@@H]([C@@H](O1)C4=CC=CC=C24)C(=O)N(C3=O)C5=CC=CC=C5)OCC
InChI: InChI=1S/C22H22NO6P/c1-3-27-30(26,28-4-2)22-16-13-9-8-12-15(16)19(29-22)17-18(22)21(25)23(20(17)24)14-10-6-5-7-11-14/h5-13,17-19H,3-4H2,1-2H3/t17-,18-,19-,22-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)CSC4=CC=CC=C4)C5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C26H23NO2S/c28-26(29)19-12-10-18(11-13-19)25-22-8-4-7-21(22)23-15-17(9-14-24(23)27-25)16-30-20-5-2-1-3-6-20/h1-7,9-15,21-22,25,27H,8,16H2,(H,28,29)/t21-,22-,25-/m0/s1
SMILES: C1[C@H]2C=C(C=C[C@@H]2C3=CC=CC=C31)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C21H18O/c22-21(12-15-6-2-1-3-7-15)17-10-11-20-18(14-17)13-16-8-4-5-9-19(16)20/h1-11,14,18,20H,12-13H2/t18-,20-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@H](C1)[Se][Se][C@H]2C[C@@H](CC[C@H]2C(C)C)C)C(C)C
InChI: InChI=1S/C20H38Se2/c1-13(2)17-9-7-15(5)11-19(17)21-22-20-12-16(6)8-10-18(20)14(3)4/h13-20H,7-12H2,1-6H3/t15-,16-,17+,18+,19+,20+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C(C)C
InChI: InChI=1S/C21H32N2O5S/c1-14(2)23(5)29(26,27)18-11-8-10-17(13-18)21(25)28-16(4)20(24)22-19-12-7-6-9-15(19)3/h8,10-11,13-16,19H,6-7,9,12H2,1-5H3,(H,22,24)/t15-,16-,19-/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)[C@H]2CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OC(=O)NCC7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H62N4O11S/c1-4-27-61-49-44(53(3)65(58,59)38-22-19-36(20-23-38)51-33(2)56)31-42(52-64-45-18-10-13-28-60-45)40-29-35(16-8-11-25-54)39(17-9-12-26-55)46(47(40)49)41-30-37(21-24-43(41)63-49)62-48(57)50-32-34-14-6-5-7-15-34/h4-7,14-15,19-24,29-30,35,39,44-47,54-55H,1,8-13,16-18,25-28,31-32H2,2-3H3,(H,50,57)(H,51,56)/t35-,39+,44-,45?,46+,47+,49+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CC(=CC=C4)C(=O)N)/CO2)C)C)C)(C)O
InChI: InChI=1S/C42H63FN4O12/c1-12-31-42(9,53)36-24(4)32(45-26(6)48)22(2)18-40(7,55-21-29(20-54-36)46-56-19-27-14-13-15-28(17-27)37(44)51)35(25(5)34(50)41(8,43)39(52)58-31)59-38-33(49)30(47(10)11)16-23(3)57-38/h13-15,17,22-25,30-31,33,35-36,38,49,53H,12,16,18-21H2,1-11H3,(H2,44,51)/b45-32?,46-29+/t22-,23-,24+,25+,30+,31-,33-,35-,36-,38+,40-,41+,42-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@H](O1)OC)OS(=O)(=O)C2=CC=C(C=C2)C)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H24O7S/c1-14-9-11-17(12-10-14)29(23,24)28-18-13-19(25-3)26-15(2)20(18)27-21(22)16-7-5-4-6-8-16/h4-12,15,18-20H,13H2,1-3H3/t15-,18-,19+,20-/m1/s1
SMILES: CC(C)(C)NC(=S)[C@]1([C@@H](C(=C(N1C)SC2=CC=CC=C2)C(=O)OC)C(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C26H30N2O4S2/c1-25(2,3)27-24(33)26(17-13-9-7-10-14-17)20(23(30)32-6)19(22(29)31-5)21(28(26)4)34-18-15-11-8-12-16-18/h7-16,20H,1-6H3,(H,27,33)/t20-,26+/m0/s1
SMILES: C[N+]1=C2C=CC(=NN2C=C1)S/C=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC5CCCC5)/C6=NSC(=N6)N)SC3)C(=O)[O-]
InChI: InChI=1S/C25H25N9O5S3/c1-32-9-10-33-16(32)7-6-15(29-33)40-11-8-13-12-41-23-18(22(36)34(23)19(13)24(37)38)27-21(35)17(20-28-25(26)42-31-20)30-39-14-4-2-3-5-14/h6-11,14,18,23H,2-5,12H2,1H3,(H3-,26,27,28,31,35,37,38)/b11-8-,30-17-/t18-,23-/m1/s1
SMILES: CC(=O)NCCS(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)C(=O)O
InChI: InChI=1S/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,23?/m1/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CCC=C3NC2=N1)C4=CC(=CC=C4)OC5=CC=CC=C5
InChI: InChI=1S/C23H22N4O2S/c1-2-30-23-25-22-24-18-12-7-13-19(28)20(18)21(27(22)26-23)15-8-6-11-17(14-15)29-16-9-4-3-5-10-16/h3-6,8-12,14,20-21H,2,7,13H2,1H3,(H,24,25,26)/t20-,21-/m0/s1
SMILES: COC1=CC=C(C=C1)CCNC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C22H28N2O6/c1-29-16-8-6-15(7-9-16)10-12-23-19(25)14-30-20(26)11-13-24-21(27)17-4-2-3-5-18(17)22(24)28/h6-9,17-18H,2-5,10-14H2,1H3,(H,23,25)/t17-,18-/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=NC4=CC=CC=C4C=C3
InChI: InChI=1S/C18H16N2O2/c1-11-6-8-13-14(10-11)18(22)20(17(13)21)16-9-7-12-4-2-3-5-15(12)19-16/h2-7,9,13-14H,8,10H2,1H3/t13-,14+/m0/s1
SMILES: CC(=O)CCC(=O)O[C@@H]1[C@H]([C@H](CO[C@@H]1OC(=N)C(Cl)(Cl)Cl)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C48H44Cl3NO17/c1-27(53)23-24-35(55)64-39-37(33(62-28(2)54)26-61-45(39)69-47(52)48(49,50)51)68-46-40(67-44(59)32-21-13-6-14-22-32)38(66-43(58)31-19-11-5-12-20-31)36(65-42(57)30-17-9-4-10-18-30)34(63-46)25-60-41(56)29-15-7-3-8-16-29/h3-22,33-34,36-40,45-46,52H,23-26H2,1-2H3/t33-,34+,36+,37-,38-,39+,40+,45+,46-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2CC(=O)[C@H]3[C@@H](NC4=CC=CC=C4NC3=C2)C5=C(C(=CC=C5)OC)OC
InChI: InChI=1S/C28H28N2O4/c1-32-19-13-11-17(12-14-19)18-15-23-26(24(31)16-18)27(30-22-9-5-4-8-21(22)29-23)20-7-6-10-25(33-2)28(20)34-3/h4-15,18,26-27,29-30H,16H2,1-3H3/t18-,26+,27+/m1/s1