formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C18H16O7 | COC1=CC(=O)C([C@H]2CC(=O)C3=C(C=C(OC)C(C)=C3O)O2)=CC1=O |
C29H35NO8 | COC1=CC=C(C[C@@H]2NC(=O)[C@]34OC(=O)OC=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@H](O)C(C)=C(C)[C@@H]24)C=C1 |
C24H25N3O4 | CC1=NC=CC(OC[C@@H]2CN(C(=O)C3=C(C)OC(C)=C3)[C@H]3C4=CC=CC=C4OC[C@@H]23)=N1 |
C28H23NO10 | COC1=CC=C([C-]2C=[O+]C3=CC(O[C@@H]4O[C@H](C(=O)O)[C@]5(C=C6CC=NC6=CO5)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 |
C46H70O3 | C#C/C=C\CCCCCCCCCCCCCCC(O)/C=C/CCC/C=C\CCCCC#C[C@H](O)C#CCCCCCC/C=C/[C@H](O)C#C |
C24H40O4 | C=C1CCC[C@H]2[C@](C)(CC[C@]3(C)CC[C@H]([C@@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C |
C24H19N5O4 | O=C1N2C3=CC=CC=C3[C@@]3(C[C@H]4C(O)=N[C@@H](O3)C3=NC5=CC=CC=C5C(=O)N34)[C@@H]2NC12CC2 |
C19H16O9 | COC1=CC2=C(C=C1OC)[C@]1(O)C(=O)C3=CC=C(O)C(C(=O)O)=C3O[C@@H]1CO2 |
C27H42O3 | CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)C5=C(CC[C@H]4[C@]3(C)CC[C@@H]12)[C@@H](C)OC5=O |
C11H16O4 | CC[C@@H](O)/C=C(\C)C1=C(CO)C(=O)OC1 |
C24H27NO3 | COC1=CC=C2C[C@H]3[C@H]4CCC(=O)C[C@]4(CCN3C)C2=C1OC1=CC=CC=C1 |
C51H98O6 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C12H14O4 | COC1=CC(C=O)=CC=C1OC(=O)C(C)C |
C15H24O3 | C=C1[C@@H](O)C[C@H]2C[C@]3(CO)CCC(C)(C)[C@@H]3[C@@]12O |
C31H44O8 | C/C1=C\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2C=C(CO)[C@@H](O)[C@H]3OC/C(=C\C=C\[C@H](C)C1)[C@]32O |
C26H34N2O6 | CCOCCCNC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12 |
C51H70N2O7 | C[C@@H]1CCO[C@]([C@H]2C[C@@H]3CCC4=C5[C@@H]6[C@](CCC7=CC=CC=C7)(CC[C@H]7C[C@H](O)C[C@@H](C4=O)[C@]76C)C[C@@]2(C)[C@]53O)([C@H]2O[C@@H]2[C@](C)(O)[C@](C)(CO)CCC2=CC=[NH+]C(N)=C2)C1 |
C17H25N5O | CC(C)CN1CCC[C@H]1C1=NC(C2=CC=C(N(C)C)N=C2)=NO1 |
C22H24ClN3O | CN1CCC[C@H](N2N=C(CC3=CC=C(Cl)C=C3)C3=CC=CC=C3C2=O)CC1 |
C21H32O7 | CC(C)=CC[C@@]1(C)C(O)=C(C(=O)C(C)C)C(=O)[C@@]2(O)C[C@@H](C(C)(C)O)O[C@@]12O |
C22H22O12 | COC1=C(C2=CC=C(O)C=C2)OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(O)C(O)=C2C1=O |
C17H22N2O4 | O=C(OC[C@@H]1CCCN2CCCC[C@H]12)C1=CC=C([N+](=O)[O-])C=C1 |
C25H35N3O | CC(C)CC1=CC(C(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)=C2C=CC=CC2=N1 |
C20H17N3O6 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)NC1=CC=C3C(=O)OCC3=C1)C=N2 |
C23H23N3O3 | COCCCNC(=O)C1=CC2=C(NC3=CC=CC=C32)C(C2=CC=C(OC)C=C2)=N1 |
C51H98O6 | CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C20H20O8 | COC1=C(O)C2=C3C(=C(O)C=C(C)C3=C1O)C(=O)[C@](O)(C(C)(C)C(C)=O)C2=O |
C13H16N2O2 | CC1(C)CC2=CC=CC=C2C(NCC(=O)O)=N1 |
C20H28N4O3 | COC1=CC=CC(NC(=O)N2CCN3C(=O)N(C4CCCCC4)C[C@H]3C2)=C1 |
C21H34O5 | C=C[C@@]1(C)CC[C@H]2[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)OC)CC[C@]2(C)O1 |
C26H34O5 | C[C@@]12CCC3[C@]4(CCC[C@@]3(C)C(=O)OC4)C1CC[C@]1(C)O[C@@]3(CC(=O)C=CC3=O)CC21 |
C15H26O3 | C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@]12OO |
C26H30O16 | COC1=CC(O)=C2OC3=C(O)C(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C(=O)C2=C1OC |
C31H39N5O2 | CC1=NC(C2=CC=C(N(C)C)C=C2)=CC([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2=CC=C(C(C)C)C=C2)=N1 |
C41H70N2O16S3.3Na | CCCCCCCCCC[C@H](OS(=O)(=O)[O-])[C@H](CC[C@H](CCCCCCCCCCCCC(=O)N[C@H]1CC[C@H]2C3=C(O)C=C(O)C=C3CCN2C1=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+] |
C12H6O4 | O=C1C2=CC=C(O)C=C2C(=O)C2=C1C=CO2 |
C24H28O2 | CC(C)=C[C@@H](C(=O)C1=CC=CC=C1)[C@@H](CC(=O)C1=CC=CC=C1)C(C)C |
C22H31N5O | CC(=O)NC1=CC=C2C(=C1)N=C1CN(C[C@H]3CCCN4CCCC[C@H]34)CCN12 |
C6H5N3O | C=CC1=CC2=CN=NN2O1 |
C23H23N3O3 | CC(=O)C1=CC=CC(NC(=O)CCC(=O)N2CCC3=C(C2)C2=CC=CC=C2N3)=C1 |
C32H36O10 | CC(=O)O[C@@H]1C2=C[C@@]34O[C@@]3(CC(C)[C@@H]4OC(C)=O)C(=O)[C@@H](C)[C@@]2(OC(C)=O)C2C([C@H]1OC(=O)C1=CC=CC=C1)C2(C)C |
C44H68N2O6 | CCCCCC[C@]12CC[C@H](O)C[C@H]1C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@]3([C@H]4O[C@@H]4[C@](C)(O)C(C)(C)CCC4=CC=[NH+]C(N)=C4)C[C@@H](C)CCO3)CC[C@@]12O |
C24H22N2O3 | COC1=CC=CC=C1CNC(=O)C1=CC=C2N=C(CCC3=CC=CC=C3)OC2=C1 |
C25H30O8S | CC1=C(OS(=O)(=O)O)/C(=C\[C@@H](C)CC/C=C(\C)CCCC2=COC(CC3=COC=C3)=C2)OC1=O |
C21H30O7 | C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2C12CCCC(C)(C)[C@H]1[C@H](O)C3(O)O[C@@H]2OC |
C7H16N2O2 | CC[C@H](NC(=O)CN)C(C)O |
C17H14O6 | CC1=C(COC2=CC=C3C(C)=CC(=O)OC3=C2)C=C(C(=O)O)O1 |
C25H32N2O3 | C=C1CC[C@H]2C(CN3CCN(C4=CC=CC=C4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC1O[C@]12C |
C23H40N8O6 | CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
C28H42O5 | COC1=CC(C)=C(O)C(C/C=C(/C)C[C@@H](O)/C=C(/C)CCC[C@@H](C)C(=O)[C@H](O)C=C(C)C)=C1 |
C13H14O5 | C[C@]1(CC(=O)C2=CC(O)=CC=C2O)CCC(=O)O1 |
C40H47N3O15 | COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]3C[C@@H]4N[C@@H](C5C(=O)N(C)C(=O)N(C)C5=O)[C@@H](C)O[C@@H](C[C@H](C)O)O[C@@H]4[C@@H](C)O3)C(O)=C1C2=O |
C21H22O5 | COC1=C(O)C=CC([C@@H]2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O |
C20H26N6O2 | O=C1C=CC=C2[C@@H]3C[C@H](CN(C(=O)[C@H]4CC[C@@H](CN5C=NN=N5)CC4)C3)CN21 |
C6H5N3O | O=CC1=CC=C2NN=CN12 |
C25H36O9 | C=C1C(=O)OC2C1[C@H](OC(=O)/C(C)=C\C)C(=O)C(C)C[C@H](O)C[C@](C)(O)C2OC(=O)C(C)CC |
C30H22N2O5 | COC1=CC2=CN([C@@H](CC3=CNC4=CC=CC=C34)C(=O)O)C(=O)C3=C2C(=C(C2=CC=CC=C2)C=C3)C1=O |
C22H30O6 | C=CC[C@]1([C@H](C)[C@H](O)C2=CC(OC)=C(OC)C(OC)=C2)C[C@@H](OC)C=CC1=O |
C35H44O15 | C=C(CCO)C(=O)OC[C@H]1O[C@H](OC/C=C/C2=CC(OC)=C3O[C@@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H](COC(C)=O)C3=C2)[C@H](O)[C@H](O)[C@H]1O |
C47H90O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC |
C22H34O4 | CC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31 |
C34H34N4O8 | CC(=O)O[C@@H]1C[C@@H](O)[C@@H](C)O[C@H]1[C@@]1(C)C(=O)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4C)[C@](C)(OC(C)=O)C3=O)C(C)=C1 |
C23H20O7 | CC(=O)OC(C)(C)[C@@H]1OC2=CC=C3C=CC(=O)OC3=C2[C@H]1OC(=O)C1=CC=CC=C1 |
C31H28N4O5 | CC(C)C1=CC=C(C2C3=C(C[C@H]4C(=O)N(C5=CC=CC=C5C(=O)NCC(=O)O)C(=O)N24)C2=CC=CC=C2N3)C=C1 |
C27H30O6 | C[C@@]1(CCC2=COC=C2)[C@H](COC(=O)C2=CC=CC=C2)CC[C@]2(C)C(C(=O)O)=CC(=O)C[C@@H]12 |
C6H5N3O | C=CN1ON=C2C=CN=C21 |
C20H22N2O4 | COC1=CC=C(C2=NO[C@H](C(=O)NCCC3=CC=CC=C3)C2)C=C1OC |
C29H35ClO5 | C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=C(COC(=O)C2=CC=C(Cl)C=C2)OC=C1 |
C13H16N2O2S | CC(=O)/C=C/C=C\C1=CSC([C@@H](C)NC(C)=O)=N1 |
C20H30O7 | CC(C)[C@@]1(O)C[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(C(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C |
C35H54O3 | CC(C)C1=CC2=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@]2(O)CC1 |
C14H10N2O2 | O=C1C2=CC=CC=C2C(=O)C2=C1N=C1CCCN12 |
C23H25N3O2 | CN1C=C(CCC(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C2=CC=CC=C21 |
C16H13BrN2O3 | NC1=CC=CC(C(=O)C[C@]2(O)C(=O)NC3=CC=C(Br)C=C32)=C1 |
C36H68O6 | CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC(C)C |
C26H27Br2NO5 | CCCCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C(=O)OCC)[C@@H]1C1=CC(Br)=C(O)C(Br)=C1 |
C10H14O4 | C[C@@H]1C[C@@H]2O[C@@H]2/C=C/[C@H](O)CC(=O)O1 |
C22H24O9 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C(C)=C1C(=O)C=C(C)[C@@]12O |
C22H24N2O4 | C/C=C1/[C@@H](O)N2[C@H]3C[C@@H]1[C@H]1[C@@H]2C[C@@]2(C3=NC3=CC=C(OC)C=C32)[C@H]1OC(C)=O |
C6H8N4O2 | OC1=NC(O)=NC(NC2CC2)=N1 |
C41H52N4O7 | CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCC1=CC=NC(NCNC)=C1)C(=O)C1=CC=CC=C1C2=O |
C23H25NO5 | CCC1=CC(=O)OC2=C3CN(CCC4=CC=C(OC)C(OC)=C4)COC3=CC=C12 |
C21H27N5O5 | CC(=O)C1=CC=C(NC(=O)N2CCN(C(C)=O)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)C=C1 |
C36H43N3O11 | CC1=CC(=O)C2=CC3=C(O[C@](C)(CC[C@H]4CNC(=O)C45CCCC5)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3)C([N+]3=CC4=CC=NC4=C3)=C2O1 |
C22H20N6O3 | O=C(O)C1=CC=C(CN2CCC[C@H]2C2=NC(C3=CC=C(N4C=CN=C4)N=C3)=NO2)C=C1 |
C22H30O3 | C/C(C=O)=C\CC/C(C)=C/CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1 |
C27H48O11S2 | CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3[C@@H](O)[C@@H](O)[C@]12C |
C25H18N2O4 | CC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3[N+](=O)[O-])C(=O)[C@H]12 |
C23H36O6 | COC1C=C(CC[C@@]2(O)[C@H](C)C[C@@H](OC(C)=O)C3C(C)(C)CCC[C@@]32C)C(=O)O1 |
C27H35N5O5S | CC(=O)NC1=CC=C2C(=C1)C[C@@H](C(=O)NCCS(=O)(=O)NC(C)C)[C@H]1[C@@H]3C[C@H](CN21)CN1C3=CC=CC1=O |
C23H30O3 | COC1=CC=C(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H]3[C@@H]2C3(C)C)C=C1 |
C20H30O6 | COC(=O)[C@H]1C2C[C@@H](C(=O)O)CCC2[C@]2(C)CCC[C@@](C)(C(=O)OC)C12 |
C52H65N3O6 | CCC[C@@H]([C@@H]1C[C@@H](CC2=CC=NC(N)=C2)C[C@H]2C#C[C@H](C3=CC=CC=C3CCC(C)C)C3=CC(O)=C(OC)C=C3CCC(=O)[C@H]([O-])C(=O)[C@H]2C1)[C@H](O)C[C+]1C=C(C(C)C)C=N1 |
C32H50N2O5 | C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O |
C55H100O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C40H50O15 | C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5C1=COC=C1)[C@H]2CC(=O)OC |
C27H22O18 | O=C(O[C@@H]1C(O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H](O2)C1O)C1=CC(O)=C(O)C(O)=C1 |
C22H29NO2 | CN1[C@@H](C[C@H](O)C2=CC=CC=C2)CCC[C@H]1C[C@@H](O)C1=CC=CC=C1 |
C32H44O14 | CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C73H127N15O24 | CC[C@@H](C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)[C@@H](O)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H]1/C(O)=N\[C@H](CO)/C(O)=N/[C@H](CCCN)/C(O)=N/[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)/C(O)=N/[C@@H]([C@@H](C)OC)/C(O)=N\[C@H](CC(=O)O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1[C@H](C)C(C)C)[C@@H](C)[C@@H](C)C(N)=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.