EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CCC3C(C1CC[C@@]24CCC(=O)O4)[C@H]5[C@H](C5(F)F)C6=CC(=O)OC[C@]36C
InChI: InChI=1S/C22H26F2O4/c1-19-10-27-15(26)9-13(19)17-18(22(17,23)24)16-11(19)3-6-20(2)12(16)4-7-21(20)8-5-14(25)28-21/h9,11-12,16-18H,3-8,10H2,1-2H3/t11?,12?,16?,17-,18+,19-,20+,21-/m1/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC=CC=C5Cl
InChI: InChI=1S/C17H14ClNO2/c18-11-3-1-2-4-12(11)19-15(20)13-9-5-6-10(14(13)16(19)21)17(9)7-8-17/h1-6,9-10,13-14H,7-8H2/t9-,10+,13-,14+
SMILES: COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O
InChI: InChI=1S/C16H17N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=N/C(=C\C3=CC=CO3)/C(=O)N2CC=C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H28N2O11S/c1-6-9-27-23(32)18(11-17-8-7-10-33-17)26-25(27)39-24-22(37-16(5)31)21(36-15(4)30)20(35-14(3)29)19(38-24)12-34-13(2)28/h6-8,10-11,19-22,24H,1,9,12H2,2-5H3/b18-11-/t19-,20-,21+,22-,24+/m1/s1
SMILES: CC(=O)OC[C@H]([C@H]([C@@H]([C@H]1C(=C(S[C@]1(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])N(C)CC4=CC=CC=C4)N=NC5=CC=C(C=C5)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C44H45N5O12S/c1-27(50)58-26-37(59-28(2)51)40(60-29(3)52)41(61-30(4)53)38-39(47-46-34-19-23-36(57-6)24-20-34)42(48(5)25-31-13-9-7-10-14-31)62-44(38,32-15-11-8-12-16-32)43(54)45-33-17-21-35(22-18-33)49(55)56/h7-24,37-38,40-41H,25-26H2,1-6H3,(H,45,54)/t37-,38-,40-,41-,44+/m1/s1
SMILES: CC1(O[C@H]2[C@H]3C[C@@H]([C@H]2O1)C(=O)[C@@H]3Br)C
InChI: InChI=1S/C10H13BrO3/c1-10(2)13-8-4-3-5(9(8)14-10)7(12)6(4)11/h4-6,8-9H,3H2,1-2H3/t4-,5+,6+,8-,9+/m0/s1
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C25H51O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-18-20(26)19-34-36(31,32)35-25-22(28)17-21(27)23(29)24(25)30/h20-30H,2-19H2,1H3,(H,31,32)/t20-,21-,22-,23+,24-,25-/m1/s1
SMILES: CCOC(=O)N1[C@@H]([C@H](C(=O)C2=CC=CC=C21)Cl)C3=CC=CC=C3
InChI: InChI=1S/C18H16ClNO3/c1-2-23-18(22)20-14-11-7-6-10-13(14)17(21)15(19)16(20)12-8-4-3-5-9-12/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)ON2C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C26H24N4O6/c1-27(2)17-9-7-16(8-10-17)23-22-24(36-29(23)19-5-4-6-20(15-19)30(33)34)26(32)28(25(22)31)18-11-13-21(35-3)14-12-18/h4-15,22-24H,1-3H3/t22-,23-,24+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NCCCCC(=O)NC2=CC=CC=C2N)C3=CC=C(C=C3)C(=O)OC)CCOCCOCCO
InChI: InChI=1S/C33H45N3O9/c1-3-44-33-25(15-18-42-20-21-43-19-17-37)26(23-11-13-24(14-12-23)32(40)41-2)22-29(45-33)31(39)35-16-7-6-10-30(38)36-28-9-5-4-8-27(28)34/h4-5,8-9,11-14,22,25-26,33,37H,3,6-7,10,15-21,34H2,1-2H3,(H,35,39)(H,36,38)/t25-,26-,33-/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2[C@@H]([C@H](S2(=O)=O)[S@@](=O)C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C20H25NO3S2/c1-15(16-11-7-5-8-12-16)21-18(20(2,3)4)19(26(21,23)24)25(22)17-13-9-6-10-14-17/h5-15,18-19H,1-4H3/t15-,18-,19-,25-/m0/s1
SMILES: CCC(=O)OCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](CC2)(C(=O)OCOC(=O)CC)N.Cl
InChI: InChI=1S/C16H23NO8.ClH/c1-3-10(18)22-7-24-14(20)12-9-5-6-16(17,13(9)12)15(21)25-8-23-11(19)4-2;/h9,12-13H,3-8,17H2,1-2H3;1H/t9-,12-,13-,16-;/m0./s1
SMILES: C/C(=N/NS(=O)(=O)C1=CC=C(C=C1)Br)/[C@@H]2C[C@H]3CC[C@H]2C3
InChI: InChI=1S/C15H19BrN2O2S/c1-10(15-9-11-2-3-12(15)8-11)17-18-21(19,20)14-6-4-13(16)5-7-14/h4-7,11-12,15,18H,2-3,8-9H2,1H3/b17-10-/t11-,12-,15-/m0/s1
SMILES: [C-]#[O+].C1C[C@@H]([C@H](CC1)N/C=C/2\C(=O)C(=C3C(=C2)C=CC=C3)C4=C(C=CC5=CC=CC=C45)C6=CC=CC=C6)N/C=C/7\C(=O)C(=C8C(=C7)C=CC=C8)C9=C(C=CC1=CC=CC=C91)C1=CC=CC=C1.[Ru]
InChI: InChI=1S/C60H46N2O2.CO.Ru/c63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40;1-2;/h1-14,17-28,31-38,53-54,61-62H,15-16,29-30H2;;/b45-37-,46-38-;;/t53-,54-;;/m0../s1
SMILES: CCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC=CC(=C8)[N+](=O)[O-])OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C54H59N3O10/c1-3-30-64-54-50(56(53(60)63-4-2)35-40-21-14-20-38-18-8-9-24-44(38)40)34-48(55-65-36-37-16-6-5-7-17-37)46-31-39(19-10-12-28-58)45(25-11-13-29-59)51(52(46)54)47-33-43(26-27-49(47)67-54)66-42-23-15-22-41(32-42)57(61)62/h3,5-9,14-18,20-24,26-27,31-33,39,45,50-52,58-59H,1,4,10-13,19,25,28-30,34-36H2,2H3/t39-,45+,50-,51+,52+,54+/m0/s1
SMILES: CCOC1=C(C=CC2=C1[C@@]34CCN([C@@H](C2)[C@@H]3CCC(=O)C4)C)OC
InChI: InChI=1S/C20H27NO3/c1-4-24-19-17(23-3)8-5-13-11-16-15-7-6-14(22)12-20(15,18(13)19)9-10-21(16)2/h5,8,15-16H,4,6-7,9-12H2,1-3H3/t15-,16-,20+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)C[NH+](C)CC(=O)NC2=C(C=CC=C2Cl)Cl
InChI: InChI=1S/C19H27Cl2N3O2/c1-12-6-4-9-16(13(12)2)22-17(25)10-24(3)11-18(26)23-19-14(20)7-5-8-15(19)21/h5,7-8,12-13,16H,4,6,9-11H2,1-3H3,(H,22,25)(H,23,26)/p+1/t12-,13+,16+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C18H18N2O4S/c1-24-15-9-7-14(8-10-15)20-17-12-25(22,23)11-16(17)19(18(20)21)13-5-3-2-4-6-13/h2-10,16-17H,11-12H2,1H3/t16-,17-/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)OC2CCCCO2)O)OC3CCCCO3
InChI: InChI=1S/C31H52O7/c1-3-4-7-14-24(37-30-17-10-12-21-35-30)19-20-25-26(15-8-5-6-9-16-29(33)34-2)28(23-27(25)32)38-31-18-11-13-22-36-31/h5,8,19-20,24-28,30-32H,3-4,6-7,9-18,21-23H2,1-2H3/b8-5-,20-19+/t24-,25+,26+,27+,28-,30?,31?/m0/s1
SMILES: C[C@@H]([C@@H]1CC[C@]2(C=C[C@H]([C@@]3([C@@]2(C1)O3)C)OC(=O)C)C)C(=O)OC
InChI: InChI=1S/C18H26O5/c1-11(15(20)21-5)13-6-8-16(3)9-7-14(22-12(2)19)17(4)18(16,10-13)23-17/h7,9,11,13-14H,6,8,10H2,1-5H3/t11-,13+,14+,16-,17+,18-/m0/s1
SMILES: CCN(CC)CCO/N=C/1\CC[C@@]2(C3CC[C@]4(C(C3CCC2=C1)CC[C@]4(C#C)O)C)C
InChI: InChI=1S/C27H42N2O2/c1-6-27(30)16-13-24-22-10-9-20-19-21(28-31-18-17-29(7-2)8-3)11-14-25(20,4)23(22)12-15-26(24,27)5/h1,19,22-24,30H,7-18H2,2-5H3/b28-21+/t22?,23?,24?,25-,26-,27-/m0/s1
SMILES: CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C3NC5=CC=CC=C45)C(=O)OC
InChI: InChI=1S/C20H26N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h4-7,12-13,16-18,21H,3,8-11H2,1-2H3/t12-,13+,16+,17+,18?,20-/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C[C@H]2[C@H]1CC(=C)C2OC(=O)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H58O4Si2/c1-14-15-16-17-24(34-36(10,11)30(4,5)6)18-19-25-26-20-22(2)29(33-23(3)32)27(26)21-28(25)35-37(12,13)31(7,8)9/h18-19,24-29H,2,14-17,20-21H2,1,3-13H3/b19-18+/t24-,25-,26-,27-,28+,29?/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H24N2O5/c1-20-12-16-23(17-13-20)32-29(34)26-27(33(38-28(26)30(32)35)24-10-6-3-7-11-24)21-14-18-25(19-15-21)37-31(36)22-8-4-2-5-9-22/h2-19,26-28H,1H3/t26-,27+,28+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)/C(=C\SCC[C@H](C(=O)O)N)/O3)O)N
InChI: InChI=1S/C14H16N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h3-6,10,13,22H,1-2,15H2,(H,23,24)(H2,16,17,18)/b7-3+/t6-,10-,13-/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C(=O)OCCC(=O)O)C
InChI: InChI=1S/C31H48O7/c1-19(7-6-13-30(3,4)37)25-10-11-26-22(9-8-21-16-24(32)17-27(33)20(21)2)15-23(18-31(25,26)5)29(36)38-14-12-28(34)35/h8-9,19,23-27,32-33,37H,2,6-7,10-18H2,1,3-5H3,(H,34,35)/b21-8-,22-9+/t19-,23+,24-,25-,26+,27+,31-/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@H]2CN(CC3)C)C(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C22H24N2O/c1-16-8-10-20-18(14-16)19-15-23(2)13-12-21(19)24(20)22(25)11-9-17-6-4-3-5-7-17/h3-11,14,19,21H,12-13,15H2,1-2H3/b11-9+/t19-,21+/m0/s1
SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CC4[C@H]5[C@@H](O5)C(C3)[N+]4(C)C
InChI: InChI=1S/C24H28NO3/c1-24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)23(26)27-18-14-19-21-22(28-21)20(15-18)25(19,2)3/h4-13,18-22H,14-15H2,1-3H3/q+1/t18?,19?,20?,21-,22-/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)O)C
InChI: InChI=1S/C25H34O6Si/c1-24(2,3)32(17-12-8-6-9-13-17,18-14-10-7-11-15-18)28-16-19(26)21-20(27)22-23(29-21)31-25(4,5)30-22/h6-15,19-23,26-27H,16H2,1-5H3/t19-,20+,21-,22-,23-/m1/s1
SMILES: CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C19H24N2O2/c1-13-8-9-17-15(11-13)18(22)19(23)21(17)12-20-10-4-6-14-5-2-3-7-16(14)20/h8-9,11,14,16H,2-7,10,12H2,1H3/p+1/t14-,16+/m1/s1
SMILES: C[C@]1(CC2=COC=C2[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O
InChI: InChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13+,15-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)COC2=CC(=CC=C2)Br
InChI: InChI=1S/C18H24BrNO4/c1-12-5-3-8-16(13(12)2)20-17(21)10-24-18(22)11-23-15-7-4-6-14(19)9-15/h4,6-7,9,12-13,16H,3,5,8,10-11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N(C)CC(=O)NC(C)(C)C
InChI: InChI=1S/C18H30N4O4/c1-12-8-6-7-9-18(12)15(25)22(16(26)20-18)11-14(24)21(5)10-13(23)19-17(2,3)4/h12H,6-11H2,1-5H3,(H,19,23)(H,20,26)/t12-,18-/m1/s1
SMILES: C[C@@H]([C@@H](C)F)N1C=NC2=C1C=C(C=C2N3CCN(CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC
InChI: InChI=1S/C22H31FN4O8/c1-11(23)12(2)27-10-24-16-14(8-13(33-3)9-15(16)27)25-4-6-26(7-5-25)35-22-19(30)17(28)18(29)20(34-22)21(31)32/h8-12,17-20,22,28-30H,4-7H2,1-3H3,(H,31,32)/t11-,12+,17+,18+,19-,20+,22+/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3[C@@H](OC(CCN3C2(C)C)(C)C)C4=CC=CC=C4
InChI: InChI=1S/C23H35NO2/c1-16-11-12-18-19(15-16)25-21-20(17-9-7-6-8-10-17)26-22(2,3)13-14-24(21)23(18,4)5/h6-10,16,18-21H,11-15H2,1-5H3/t16-,18-,19-,20+,21+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC)OC(=O)C
InChI: InChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(20-5)14(23-9(3)18)15(25-11)24-10(4)19/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=C(N2C3=CC=CC(=C3)C)C
InChI: InChI=1S/C20H28N4OS/c1-13-7-5-9-17(11-13)24-16(4)22-23-20(24)26-12-19(25)21-18-10-6-8-14(2)15(18)3/h5,7,9,11,14-15,18H,6,8,10,12H2,1-4H3,(H,21,25)/t14-,15+,18-/m1/s1
SMILES: C[C@H](C(=O)N)NC(=O)C1=C[C@H]([C@@H]([C@@H](C1)OC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3)N(C(=O)OC(C)C)NC(=O)OC(C)C
InChI: InChI=1S/C32H40N6O10/c1-18(2)45-31(43)37-38(32(44)46-19(3)4)24-16-21(28(40)34-20(5)27(33)39)17-25(47-29(41)35-22-12-8-6-9-13-22)26(24)48-30(42)36-23-14-10-7-11-15-23/h6-16,18-20,24-26H,17H2,1-5H3,(H2,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t20-,24-,25-,26+/m1/s1
SMILES: C1=NC(=NN1[C@H]2[C@H]([C@H]([C@H](O2)CO)O)O)C(=O)N
InChI: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4+,5+,8-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=CC=C5OCCO)C(=O)N(C4=O)C6CCCCC6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C35H36ClFN2O6/c1-35-25(32(42)39(34(35)44)20-11-14-27(37)26(36)17-20)18-24-21(30(35)22-9-5-6-10-28(22)45-16-15-40)12-13-23-29(24)33(43)38(31(23)41)19-7-3-2-4-8-19/h5-6,9-12,14,17,19,23-25,29-30,40H,2-4,7-8,13,15-16,18H2,1H3/t23-,24+,25-,29-,30+,35+/m0/s1
SMILES: CCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)C(C)CC)C)CC3=CNC4=CC=CC=C43)C(C)C)C
InChI: InChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26?,27-,31+,32+,33-,34+,36-,38+,39+,40+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CSC6=NC=CN6C
InChI: InChI=1S/C39H42N4O6S2/c1-26-12-18-33(19-13-26)51(46,47)42-34(22-28-8-5-4-6-9-28)37(45)41-32-11-7-10-31(23-32)38-48-35(25-50-39-40-20-21-43(39)3)27(2)36(49-38)30-16-14-29(24-44)15-17-30/h4-21,23,27,34-36,38,42,44H,22,24-25H2,1-3H3,(H,41,45)/t27-,34+,35+,36+,38+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)OC[C@H](CN4C5=CC=CC=C5N=N4)O
InChI: InChI=1S/C23H22N4O4/c28-16(13-26-21-8-4-3-7-20(21)24-25-26)14-31-17-11-9-15(10-12-17)27-22(29)18-5-1-2-6-19(18)23(27)30/h1-4,7-12,16,18-19,28H,5-6,13-14H2/t16-,18-,19+/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)OC
InChI: InChI=1S/C46H56FN3O9/c1-4-25-56-46-41(50(45(54)55-3)30-32-17-19-34(47)20-18-32)28-39(49-57-5-2)37-26-33(15-9-11-23-51)36(16-10-12-24-52)42(43(37)46)38-27-35(21-22-40(38)59-46)58-44(53)48-29-31-13-7-6-8-14-31/h4,6-8,13-14,17-22,26-27,33,36,41-43,51-52H,1,5,9-12,15-16,23-25,28-30H2,2-3H3,(H,48,53)/t33-,36+,41-,42+,43+,46+/m0/s1
SMILES: CC(=O)OC1=CC=CC=C1[C@H]2[C@H]3CCCC=C3[C@@H]4CCCC[C@@H]4O2
InChI: InChI=1S/C21H26O3/c1-14(22)23-20-13-7-5-11-18(20)21-17-10-3-2-8-15(17)16-9-4-6-12-19(16)24-21/h5,7-8,11,13,16-17,19,21H,2-4,6,9-10,12H2,1H3/t16-,17-,19-,21+/m0/s1
SMILES: C1C[C@@H]2[C@H]([C@H]([C@H]1O2)CC3=CC=CC=C3CCC(=O)O)C4=NC(=CO4)C(=O)NCCCCC5=CC=C(C=C5)F
InChI: InChI=1S/C30H33FN2O5/c31-22-11-8-19(9-12-22)5-3-4-16-32-29(36)24-18-37-30(33-24)28-23(25-13-14-26(28)38-25)17-21-7-2-1-6-20(21)10-15-27(34)35/h1-2,6-9,11-12,18,23,25-26,28H,3-5,10,13-17H2,(H,32,36)(H,34,35)/t23-,25-,26+,28-/m0/s1
SMILES: C[C@]1([C@@H]2CC[C@@](C2)(C1=C)OS(=O)(=O)C(F)(F)F)CBr
InChI: InChI=1S/C11H14BrF3O3S/c1-7-9(2,6-12)8-3-4-10(7,5-8)18-19(16,17)11(13,14)15/h8H,1,3-6H2,2H3/t8-,9+,10-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2C1C[C@@]3([C@H]4C[C@@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@@H]6[C@H](CO[C@@H]6[C@H](O5)C)C
InChI: InChI=1S/C29H42O6/c1-15(2)23-8-19-10-27(13-30)22-7-6-16(3)21(22)11-28(19,29(23,27)26(31)32)14-34-24-9-20-17(4)12-33-25(20)18(5)35-24/h8,13,15-22,24-25H,6-7,9-12,14H2,1-5H3,(H,31,32)/t16-,17+,18-,19-,20-,21?,22-,24-,25-,27-,28+,29+/m1/s1
SMILES: CC(=O)N[C@H]1[C@H](OC(=O)[C@@H]1C2=CN(C3=CC=CC=C32)C)COC
InChI: InChI=1S/C17H20N2O4/c1-10(20)18-16-14(9-22-3)23-17(21)15(16)12-8-19(2)13-7-5-4-6-11(12)13/h4-8,14-16H,9H2,1-3H3,(H,18,20)/t14-,15-,16+/m1/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)[C@@H]3NC4=CC=CC=C4C(=O)N3C5CC5
InChI: InChI=1S/C19H20N2O2/c1-11-10-14(11)16-8-9-17(23-16)18-20-15-5-3-2-4-13(15)19(22)21(18)12-6-7-12/h2-5,8-9,11-12,14,18,20H,6-7,10H2,1H3/t11-,14-,18+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OCC3=NOC(=C3)C4=CC=CO4
InChI: InChI=1S/C19H20N2O6/c22-17(26-11-12-10-16(27-20-12)15-6-3-9-25-15)7-8-21-18(23)13-4-1-2-5-14(13)19(21)24/h3,6,9-10,13-14H,1-2,4-5,7-8,11H2/t13-,14+
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@@H]2O)Cl)CCC4=C(C(=O)CC[C@H]34)C(F)(F)F
InChI: InChI=1S/C20H24ClF3O2/c1-19-9-8-11-10-4-7-16(25)17(20(22,23)24)13(10)3-2-12(11)14(19)5-6-15(21)18(19)26/h6,10-12,14,18,26H,2-5,7-9H2,1H3/t10-,11-,12-,14+,18+,19+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C(=C(N=C3Br)Cl)Cl)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C29H27BrCl2N2O4/c30-29-33-26(31)27(32)34(29)28-25(37-18-22-14-8-3-9-15-22)24(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23-25,28H,16-19H2/t23-,24-,25+,28-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)COC2=C(C=C(C=C2)Cl)C
InChI: InChI=1S/C18H24ClNO4/c1-12-5-3-4-6-15(12)20-17(21)10-24-18(22)11-23-16-8-7-14(19)9-13(16)2/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)C1=CC(=CC=C1)F)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H20FNO5/c1-11(21-17(23)14-7-2-3-8-15(14)18(21)24)19(25)26-10-16(22)12-5-4-6-13(20)9-12/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3/t11-,14-,15-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2[C@H](C(=O)N2CCCCC#C)OC3=CC=CC=C3)C
InChI: InChI=1S/C20H25NO4/c1-4-5-6-10-13-21-17(16-14-23-20(2,3)25-16)18(19(21)22)24-15-11-8-7-9-12-15/h1,7-9,11-12,16-18H,5-6,10,13-14H2,2-3H3/t16-,17+,18-/m1/s1
SMILES: CCOC(=O)C1=C(O[C@@H]([C@H]1C(C)C)CS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C23H26O5S/c1-4-27-23(24)21-20(16(2)3)19(28-22(21)17-11-7-5-8-12-17)15-29(25,26)18-13-9-6-10-14-18/h5-14,16,19-20H,4,15H2,1-3H3/t19-,20-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CCC2=CNC3=CC=CC=C32
InChI: InChI=1S/C21H27N3O4/c1-14-6-2-4-8-17(14)23-21(27)24-19(25)13-28-20(26)11-10-15-12-22-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,22H,2,4,6,8,10-11,13H2,1H3,(H2,23,24,25,27)/t14-,17+/m1/s1
SMILES: CC(C)(C)CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O
InChI: InChI=1S/C30H49N3O3/c1-29(2,3)18-27(35)31-24(16-21-12-8-7-9-13-21)26(34)20-33-19-23-15-11-10-14-22(23)17-25(33)28(36)32-30(4,5)6/h7-9,12-13,22-26,34H,10-11,14-20H2,1-6H3,(H,31,35)(H,32,36)/t22-,23+,24-,25-,26+/m0/s1
SMILES: C1COC2=CC3=NC4=CC=CC=C4C(=C3C=C2O1)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI: InChI=1S/C25H25N6O15P3/c26-23-19-24(28-10-27-23)31(11-29-19)25-20(32)22(18(43-25)9-42-48(36,37)46-49(38,39)45-47(33,34)35)44-21-12-3-1-2-4-14(12)30-15-8-17-16(7-13(15)21)40-5-6-41-17/h1-4,7-8,10-11,18,20,22,25,32H,5-6,9H2,(H,36,37)(H,38,39)(H2,26,27,28)(H2,33,34,35)/t18-,20-,22-,25-/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)C(=O)N[C@H]2[C@@H](N3CCC2CC3)CC4=CN=CC=C4
InChI: InChI=1S/C22H28N4O/c1-25(2)19-7-5-18(6-8-19)22(27)24-21-17-9-12-26(13-10-17)20(21)14-16-4-3-11-23-15-16/h3-8,11,15,17,20-21H,9-10,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CCC5=CC=CC=C5
InChI: InChI=1S/C22H28O5/c1-14-8-11-18-16(10-9-15-6-4-3-5-7-15)19(23)24-20-22(18)17(14)12-13-21(2,25-20)26-27-22/h3-7,14,16-18,20H,8-13H2,1-2H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NC2=CC(=CC(=C2)C(=O)OC(C)C)C(=O)OC(C)C)C(=O)O)C
InChI: InChI=1S/C24H31NO7/c1-12(2)31-23(29)16-9-17(24(30)32-13(3)4)11-18(10-16)25-21(26)19-7-14(5)15(6)8-20(19)22(27)28/h9-13,19-20H,7-8H2,1-6H3,(H,25,26)(H,27,28)/t19-,20-/m0/s1
SMILES: C1=CC2=C(C=CC=N2)C(=C1)NC(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C(=O)NCC5=CN=CC=C5)O4
InChI: InChI=1S/C23H20N4O3/c28-22(26-13-14-4-2-10-24-12-14)20-18-8-9-19(30-18)21(20)23(29)27-17-7-1-6-16-15(17)5-3-11-25-16/h1-12,18-21H,13H2,(H,26,28)(H,27,29)/t18-,19+,20+,21+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2C=C[C@@H](O[C@@H]2COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)P(=O)(OC(C)C)OC(C)C
InChI: InChI=1S/C36H41N2O7P/c1-25(2)44-46(41,45-26(3)4)33-22-21-31(38-23-27(5)34(39)37-35(38)40)32(43-33)24-42-36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-23,25-26,31-33H,24H2,1-5H3,(H,37,39,40)/t31-,32-,33+/m1/s1
SMILES: C[NH+](C)C[C@@H]1CCCC[C@H]1OC(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C18H23Cl2NO2/c1-21(2)12-14-5-3-4-6-17(14)23-18(22)10-8-13-7-9-15(19)11-16(13)20/h7-11,14,17H,3-6,12H2,1-2H3/p+1/b10-8+/t14-,17+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC(=CC=C3)Cl)OC4=CC=CC=C4
InChI: InChI=1S/C23H18ClNO4/c1-28-23(27)16-12-10-15(11-13-16)20-21(29-19-8-3-2-4-9-19)22(26)25(20)18-7-5-6-17(24)14-18/h2-14,20-21H,1H3/t20-,21-/m1/s1
SMILES: CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC)NC(=O)C)O)O)OC
InChI: InChI=1S/C24H44N4O12/c1-7-25-24(35)28(10-8-9-27(3)4)21(34)20-19(36-5)16(32)17(33)23(40-20)39-18-14(26-12(2)30)22(37-6)38-13(11-29)15(18)31/h13-20,22-23,29,31-33H,7-11H2,1-6H3,(H,25,35)(H,26,30)/t13-,14-,15-,16-,17-,18-,19+,20+,22-,23-/m1/s1
SMILES: COC(=O)N1CC=C([C@@H]2[C@H]1CCC[C@H]2C[Si](C)(C)C3=CC=CC=C3)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C21H28F3NO5SSi/c1-29-20(26)25-13-12-18(30-31(27,28)21(22,23)24)19-15(8-7-11-17(19)25)14-32(2,3)16-9-5-4-6-10-16/h4-6,9-10,12,15,17,19H,7-8,11,13-14H2,1-3H3/t15-,17+,19-/m0/s1
SMILES: CCCOC1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)CC(C=C3NC4=C(N2)C=C(C(=C4)C)C)(C)C
InChI: InChI=1S/C26H32N2O2/c1-6-11-30-19-9-7-18(8-10-19)25-24-22(14-26(4,5)15-23(24)29)27-20-12-16(2)17(3)13-21(20)28-25/h7-10,12-14,24-25,27-28H,6,11,15H2,1-5H3/t24-,25-/m0/s1
SMILES: C1CCC(C1)C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)COC4=CC=CC=C4)SC2)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C33H32N2O5S/c36-27(20-39-25-18-8-3-9-19-25)34-28-31(37)35-29(26(21-41-32(28)35)22-12-10-11-13-22)33(38)40-30(23-14-4-1-5-15-23)24-16-6-2-7-17-24/h1-9,14-19,22,28,30,32H,10-13,20-21H2,(H,34,36)/t28-,32-/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCCCCCCCN3C=NC4=C3N=C(N=C4OCC5=CC(=NC=C5)F)N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C53H51FN6O11/c54-41-31-35(27-28-56-41)32-66-47-42-46(58-53(55)59-47)60(34-57-42)29-17-3-1-2-4-18-30-65-52-45(71-51(64)39-25-15-8-16-26-39)44(70-50(63)38-23-13-7-14-24-38)43(69-49(62)37-21-11-6-12-22-37)40(68-52)33-67-48(61)36-19-9-5-10-20-36/h5-16,19-28,31,34,40,43-45,52H,1-4,17-18,29-30,32-33H2,(H2,55,58,59)/t40-,43-,44+,45-,52-/m1/s1
SMILES: COCCC(=O)N(CCC1=CC=CC=C1OC)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C28H34N2O7/c1-35-16-12-24(32)30(14-11-18-7-3-5-9-22(18)36-2)21-17-20(28(34)29-13-15-31)25-19-8-4-6-10-23(19)37-27(25)26(21)33/h3-10,17,21,25-27,31,33H,11-16H2,1-2H3,(H,29,34)/t21-,25+,26+,27+/m1/s1
SMILES: C[C@@H]1[C@@H]2CCN([C@H]1[C@@](C=C2COC(=O)C)(C)COC(=O)C)CC3=CC=CC=C3
InChI: InChI=1S/C23H31NO4/c1-16-21-10-11-24(13-19-8-6-5-7-9-19)22(16)23(4,15-28-18(3)26)12-20(21)14-27-17(2)25/h5-9,12,16,21-22H,10-11,13-15H2,1-4H3/t16-,21+,22-,23-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C(C=C[NH+]4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=C(C=C5)Cl)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C31H23ClN2O4/c1-18-7-13-23(14-8-18)34-30(37)25-24-17-21(28(35)19-5-3-2-4-6-19)15-16-33(24)27(26(25)31(34)38)29(36)20-9-11-22(32)12-10-20/h2-17,24-27H,1H3/p+1/t24-,25+,26-,27+/m1/s1
SMILES: CCCCC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC(=O)CCC2=C3C=CC(=C3C=C(C=C2)C(C)C)C)OC(=O)CCCC)OC(=O)CCCC
InChI: InChI=1S/C39H57NO9/c1-8-11-14-32(41)40-24-31-36(47-33(42)15-12-9-2)37(48-34(43)16-13-10-3)38(39(45-7)46-31)49-35(44)22-20-27-18-19-28(25(4)5)23-30-26(6)17-21-29(27)30/h17-19,21,23,25,31,36-39H,8-16,20,22,24H2,1-7H3,(H,40,41)/t31-,36-,37+,38+,39+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C=O)C
InChI: InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t19-,21-,22+,23+,24-,25+,26-,27-/m1/s1
SMILES: COC1=C(C(=C(C(=C1Cl)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)Cl)OC)O
InChI: InChI=1S/C21H20Cl2O7/c1-26-19-16(22)13(17(23)20(27-2)18(19)24)7-12-11(8-28-21(12)25)5-10-3-4-14-15(6-10)30-9-29-14/h3-4,6,11-12,24H,5,7-9H2,1-2H3/t11-,12+/m0/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C#N
InChI: InChI=1S/C16H12ClN5O4/c1-8-5-25-16(26-8)15(7-19)12(14(15,6-18)13(20)21-16)9-2-3-10(17)11(4-9)22(23)24/h2-4,8,12H,5H2,1H3,(H2,20,21)/t8-,12+,14+,15+,16-/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H23NO5/c21-18(20-9-13-2-4-16-17(7-13)25-11-24-16)10-23-19(22)8-15-6-12-1-3-14(15)5-12/h2,4,7,12,14-15H,1,3,5-6,8-11H2,(H,20,21)/t12-,14-,15+/m0/s1
SMILES: CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC4=CC=C(C=C4)Cl)OCC5=CC=C(C=C5)Cl
InChI: InChI=1S/C35H34Cl4O5S/c1-45-35-34(43-21-26-8-16-30(39)17-9-26)33(42-20-25-6-14-29(38)15-7-25)32(41-19-24-4-12-28(37)13-5-24)31(44-35)22-40-18-23-2-10-27(36)11-3-23/h2-17,31-35H,18-22H2,1H3/t31-,32+,33+,34-,35+/m1/s1
SMILES: CCCCCCN1C(=O)[C@H](C(=O)NC1=O)C=N[C@H]2CCCC[C@H]2N
InChI: InChI=1S/C17H28N4O3/c1-2-3-4-7-10-21-16(23)12(15(22)20-17(21)24)11-19-14-9-6-5-8-13(14)18/h11-14H,2-10,18H2,1H3,(H,20,22,24)/t12-,13+,14-/m0/s1
SMILES: C[C@@H]1CC2=CC(=O)CC[C@@H]2C3C1C4CC[C@]([C@]4(CC3)C)(C[18F])O
InChI: InChI=1S/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3/t12-,15+,16?,17?,18?,19+,20-/m1/s1/i21-1
SMILES: CC[N+](C)(CC)CCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC[N+]4(C)C)C.[I-].[I-]
InChI: InChI=1S/C27H46N2O.2HI/c1-7-29(6,8-2)18-19-30-22-12-14-23-21(20-22)11-13-25-24(23)15-16-27(3)26(25)10-9-17-28(27,4)5;;/h12,14,20,24-26H,7-11,13,15-19H2,1-6H3;2*1H/q+2;;/p-2/t24-,25-,26+,27+;;/m1../s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H42O5Si/c1-20(2)35(21(3)4,22(5)6)32-19-25-26(30-17-23-13-9-7-10-14-23)27(28-29(33-25)34-28)31-18-24-15-11-8-12-16-24/h7-16,20-22,25-29H,17-19H2,1-6H3/t25-,26-,27+,28-,29+/m0/s1