formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C21H28O6 | CO[C@@]12CC3=CC[C@H](OC(=O)C=C(C)C)[C@H](C)[C@@]3(C)[C@H](O)C1=C(C)C(=O)O2 |
C21H21N3O2 | CC(=O)N1C2=CC=CC=C2C[C@@H]1C(=O)NCCC1=CNC2=CC=CC=C12 |
C19H23N3O4 | CC(=O)N1C2=CC=CC=C2[C@]2(O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]12 |
C4H9NO3 | NC[C@@H](CO)C(=O)O |
C30H24O6 | COC1=CC(O)=C2C3=CC=C(O)C=C3CCC2=C1C1=C(OC)C=C(O)C2=C1C=CC1=CC(O)=CC=C12 |
C21H26O7 | COC1=CC(C[C@H](C)OC2=C(OC)C=C(C=O)C=C2OC)=CC(OC)=C1OC |
C27H43NO2 | C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](CC4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)N2C1 |
C14H26O2 | CCCCCC(=O)[C@H]1CCO[C@](C)(CC)C1 |
C30H32O5 | C=CC(C)(C)C1=CC2=C(OC1(C)C)C(CC=C(C)C)=C1OC=C(C3=CC=C(O)C=C3)C(=O)C1=C2O |
C18H20O5 | C=C(C)C(=O)O[C@@H](C)C1=CC2=C(C=C1OC)OC(=C(C)C)C2=O |
C17H23N3O4 | COC(=O)[C@H]1CN(C(=O)C2=CC=C(N(C)C)C=C2)CCN1C(C)=O |
C29H36O10 | COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H](CC(=O)O[C@H]3C3=COC=C3)[C@]13O[C@H]23 |
C26H36O4 | OC1=CC2=CC(=C1)OC1=C(O)C=C(O)C=C1CCCCCCCCCCCCCC2 |
C24H36O5 | CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 |
C21H30N2O | CCC[C@]12CN3C[C@](CCC)(C[N@@](C1)[C@H]3C1=CC=C(C)C=C1)C2=O |
C6H8N2O2 | CCC1=CN=C(O)N=C1O |
C63H100O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C51H98O6 | CCC(C)CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C |
C29H34O12 | CO[C@]1(O)C(=O)[C@@]2(O)C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2C[C@@H](OC(C)=O)[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@H]4O[C@@]43[C@@]21C |
C34H41N3O6 | COC1=CC2=C(C3=CC=C(NCCCCCC(=O)NCC4=CC=CC=C4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C23H18O6 | C=C(C)COC1=CC=C2C(C3=CC4=CC=CC(OC)=C4OC3=O)=CC(=O)OC2=C1 |
C16H15NO8 | C[C@@H](C(=O)O)[C@@H]1CC2=C(C=C3C(=O)N([C@@H](C)C(=O)O)C(=O)C3=C2O)O1 |
C18H24O3 | CC1=C[C@H](C)[C@@]2(CO)CO[C@H](C3=CC=C(O)C=C3)[C@@H]1[C@@H]2C |
C60H92O24 | C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@]3(COC(C)=O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@H](C)[C@@H]1OC(=O)/C(C)=C\C |
C30H48O3 | CC1(C)C[C@H]2[C@H]1CC[C@]1(C(=O)O[C@@H]3CC[C@@]4(C)O[C@]3(C)CC[C@@H]3[C@@H]4CC3(C)C)CC[C@@]2(C)C1 |
C28H35N3O5 | COC1=N[C@]23CN4CC[C@@](C)(O)[C@]14C[C@H]2C(C)(C)[C@@]1(C3)C(=O)NC2=C1C=CC1=C2C(=O)CC(C)(C)O1 |
C37H40N4O5 | C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=C)[C@]4(O)C(=O)OC)C(C)=C(C=C4N=C(C=C1N2)C(C)=C4CC)N5)[C@@H](CCC(=O)OCC)C3 |
C11H10O4 | COC1=CC(O)=CC2=C1C(=O)C=C(C)O2 |
C29H28N6O4 | C=CC(C)(C)[C@@]12C(C3=CC=CC=C3N)=C(O)C(=O)N3/C(=C\C4=CN=CN4)C(=O)N[C@]31N(OC)C1=CC=CC=C12 |
C11H10O3 | COC1=CC(=O)C2=CC=C(OC)C=C12 |
C25H32O4 | CC(C)=C[C@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C/C=C\C2=CC(=O)OC2)C(=O)O1 |
C24H17BrO4 | O=C(C1=CC(Br)=CC=C1OCC1=CC=CC=C1)[C@H]1O[C@@H]1C1=CC2=CC=CC=C2O1 |
C26H44O3 | CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C21H30O4 | CC[C@@H](C)C(=O)C1=C(O)C=C(O)C(C/C=C(\C)CCC=C(C)C)=C1O |
C27H42O4 | C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C |
C31H38O8 | CC(=O)O[C@@H]1CC(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]2/C=C/1C |
C13H12O5 | CCC1=C(O)C=C2C(=O)C(O)=C(C)C(=O)C2=C1O |
C10H20O3 | CCCC[C@H](O)CCCCC(=O)O |
C17H28N2O2 | CN(C)C1=CC=C(CNC[C@]2(O)CCOC(C)(C)C2)C=C1 |
C13H19N3O6S2 | CC1(C)S[C@@H]2[C@H](NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O |
C40H53N3O12 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@@H](O)C1=CC=CC([N+](=O)[O-])=C1 |
C30H44O5 | CC(C)=CCC(=O)[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |
C15H22N2O | O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 |
C14H21N | C#C/C=C\C[C@@H]1CC[C@@H](C)[C@@H]2CCCN12 |
C32H48N2O6 | CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@H]3CC[C@@]3(C)[C@H]2CC[C@]3(C)O)CCO1 |
C33H40O21 | CC1O[C@@H](OC2C(O)[C@H](O)C(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)O[C@H]2OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H](O)C(O)[C@H]1O |
C41H28O27 | O=C(O)C1=CC(O)=C(O)C(O)=C1OC1=CC(O)=C(O)C2=C1C(=O)OC[C@H]1O[C@@H](O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C12 |
C54H86O24 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C18H22O2 | CC1=CC2=CC=C(C)C(CCC(=O)C(C)C)=C2C=C1O |
C23H33N3O6 | COC1=CC=C(C[C@H](NC(=O)C2=C[C@@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@H](O)C2)C(N)=O)C=C1 |
C20H15NO4 | COC1=CC2=C3C(=C1OC)CCN1C(=O)C(=O)C(=C31)C1=CC=CC=C12 |
C19H36O5 | O=C(O)CCCCCCCCC[C@@H](O)CCCCCCCC(=O)O |
C34H32O10 | COC1=C(OC)C(=O)C2(C1=O)/C(OC)=C\[C@@H](C1=CC=CC=C1)C1(C(=O)C(OC)=C(OC)C1=O)/C(OC)=C\[C@H]2C1=CC=CC=C1 |
C36H50N2O11 | CCN1C[C@]2(COC(=O)C3=CC=CC=C3NC(=O)CCC(=O)O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 |
C13H14 | CC1=CC=C2/C=C/C(C)=C\C=C\[C@@H]12 |
C17H10Br4O5 | O=C1C=C(C2=CC(Br)=C(O)C(Br)=C2)[C@@](O)(CC2=CC(Br)=C(O)C(Br)=C2)O1 |
C15H16O2 | C=C(C(=O)O)[C@H]1C=C2C(C)=CC=C2C(C)=CC1 |
C45H34O18 | OC1=CC(O)=C2C(=C1)O[C@]1(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C4C(=C3[C@H]2[C@@H]1O)O[C@@]1(C2=CC=C(O)C(O)=C2)OC2=CC(O)=C3C[C@@H](O)[C@H](C5=CC=C(O)C(O)=C5)OC3=C2[C@@H]4[C@H]1O |
C40H64O17 | CC(=O)OC1C(O)[C@H](O)C(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)C(=O)OC(C)CCCCCCCCCCCCCCCC(=O)CC1=CC=CC(O)=C1C(=O)O |
C18H16BrN3O2 | CCOC1=CC=C(C2=NC(N)=NC=C2C2=CC=C(Br)C=C2)C(O)=C1 |
C45H79O13P | CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O |
C23H34N4O8 | CC[C@@]1(C)OC2=CC(=CC=C2O)[C@@H](O)[C@H](NC)/C(O)=N/[C@@H](C(C)C)/C(O)=N/[C@@H]1C(=O)NCC(=O)O |
C14H18O4 | CC1=CC2=C(C(=O)[C@@](C)(O)[C@@H]2O)C(C)=C1CCO |
C37H46N8O6S2 | CC[C@H](C)[C@@H]1NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)C2=CSC(=N2)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]2N=C1O[C@@H]2C |
C30H46O5 | C/C(=C\C[C@@H](O)C(C)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O |
C31H32O13 | COC1=CC(O)=C2C(=O)[C@@H]3[C@H](O)[C@@H](O)[C@@](C)(O)C[C@@H]3[C@H](C3=CC(O)=C4C(=O)C5=C(C[C@](C)(O)[C@H](O)C5)C(=O)C4=C3O)C2=C1O |
C61H114O6 | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C34H54O10 | C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)/C=C/[C@H](C)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H](C2=O)[C@H]1OC(=O)[C@H](C)CC |
C14H17NO6 | OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](ON2C=CC3=CC=CC=C32)[C@H]1O |
CHBrI2 | BrC(I)I |
C22H22O5 | COC1=CC=C(C2=C(C)C(C)=CC3=C(OC)C4=C(OCO4)C(OC)=C23)C=C1 |
C55H88O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC |
C46H72N6O12 | CCCCCCCCC[C@H]1CCCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O1 |
C43H32O20 | O=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=CC([C@@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2C(=O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
C26H23NO3 | CC1=CC(C)=C(N2COC3=CC=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C2)C(C)=C1 |
C42H80O13P2 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C24H34O8 | CCC[C@H](C(=O)C1=CC(CC(C)C)=C(O)C(C=O)=C1O)[C@H]1C[C@@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 |
C21H24O10 | O=C(C1=CC=C(O)C=C1O)C(CC1=CC=C(O)C=C1)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O |
C16H21NO5 | COCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2OCC1=CC=CC=C1 |
C13H17NO | CN1C[C@@]2(C)C[C@@H]1CC1=CC=C(O)C=C12 |
C15H22O3 | C=C1CCC[C@]2(C)CC(=O)[C@H]([C@H](C)C(=O)O)C[C@@H]12 |
C57H102O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C20H24O8 | OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2CCC2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O |
C41H80NO8P | CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
C15H10O4 | O=C1OC2=CC(O)=CC=C2C(O)=C1C1=CC=CC=C1 |
C26H18O8 | COC1=CC=C(C2=COC3=C4C(=CC(O)=C3C2=O)OC(=O)C[C@@H]4C2=CC=C3OCOC3=C2)C=C1 |
C20H30O2 | C/C1=C/C(=O)C/C(C)=C/C[C@@](C)(CCC(=O)C(C)C)/C=C/C1 |
C28H48O | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C9H16O | C[C@@H]1CCCC(C)(C)C1=O |
C20H28O4 | C[C@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCC1=COC=C1 |
C12H11NO3 | CC(=O)OC1=CN(C(C)=O)C2=CC=CC=C12 |
C28H42N2O6 | CCOC(=O)N=C(C)[C@H]1[C@H]([C@H](C)[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C34H47ClN10O7 | CC(C)[C@@H]1NC(=O)[C@H]2C[C@@]3(O)C4=CC=C(Cl)C=C4N[C@H]3N2C(=O)[C@@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O |
C17H22N | C=CC[C@H]1C2=CC3=CC=CC=C3C[C@@H]2C[N+]1(C)C |
C20H28O4 | CC[C@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O |
C15H24 | CC1=CC[C@@H]([C@]2(C)CCCC2(C)C)C=C1 |
C16H16N2O3 | C[C@@H]1OC(=O)C2=C1N1CCC3=CC=CC=C3[C@@H]1C/C2=N\O |
C9H10N4O7 | O=[N+]1ON=C2N=CN([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)C([O-])=C21 |
C21H37NO4 | CCCCCCCC/C=C/C=C/CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C |
C20H34O2 | C=C[C@@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@](C)(CO)CCC[C@]32C)C1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.