formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C40H65NO15 | CCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H]1OC |
C21H33NO3 | CC12CC[C@](C(=O)N[C@@H]3C[C@@]4(C)CCC3(C)C4(C)C)(OC1=O)C2(C)C |
C57H110O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C54H104O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C17H19NO5 | COC1=CC=C(NC(=O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
C42H82O5 | CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C26H33NO2 | CCOC1=CC=CC=C1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C/C=C/C1=CC=CC=C1 |
C35H56O8 | CC(C)=C[C@@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 |
C46H74O17 | CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O |
C59H104N4O15 | C/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)C(N)C(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O |
C20H38O7 | CCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[C@@H](O)CCCCC |
C23H38O5 | CCCCCCCCC/C=C/C#CCCC[C@]1(OC)CC[C@@H](CC(=O)O)OO1 |
C48H53NO14 | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](C4=CC=CC=C4)N(C)C(=O)C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
C19H20O4 | CC(C)C1=C(O)C(=O)C2=C(C=CC3=C2C(=O)CCC3(C)C)C1=O |
C31H31NO3 | CCCCCOC1=CC=C(N2C(=O)[C@@H]3[C@H]4C5=CC=CC=C5[C@](CC)(C5=CC=CC=C54)[C@@H]3C2=O)C=C1 |
C22H30N2O2 | C[C@H](C1=CC=C(C=O)C=C1)[C@H]1C[C@@H]([C@@H]2CC[C@@H]3CCC[C@@H]3N2)[C@@]2(O)C[N@@]12 |
C11H13NO2 | CO[C@H]1CN(C)C2=CC=CC=C2C1=O |
C15H25N3O8S | CSCC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O |
C38H56N2O10 | COC(=O)NC/C=C\C1=NC(CC/C=C\C(=O)O[C@@H]2C[C@H]3C[C@H](OC)C[C@H]4CCC[C@@H](C[C@H](/C=C/CC(C)C)COC(=O)C[C@@H](C2)O3)O4)=CO1 |
C13H18O4 | C=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CCCCCC |
C20H28O4 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C=O |
C51H98O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C18H32O5 | CC/C=C\C[C@@H](O)/C=C/[C@@H](O)[C@H](O)CCCCCCCC(=O)O |
C20H17Cl2NO4 | COC1=C2C=C(C(=O)C3=CC=C(Cl)C=C3Cl)N(C)CCC2=CC2=C1OCO2 |
C30H50O | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C |
C9H10O4 | COC1=CC=C(C(=O)O)C=C1OC |
C16H28O2 | CC1(C)C[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@]2(O)CC[C@@H]1O |
C9H14O | C[C@H]1[C@@H]2CC[C@@]1(C)C(=O)C2 |
C24H35N3O4 | CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 |
C23H24N4O4 | CC(C)N1C=CC2=C(C(=O)N3C[C@@H]4C[C@H](C3)C3=CC=C([N+](=O)[O-])C(=O)N3C4)C=CC=C21 |
C19H16N2O3 | C[C@H]1OC=C2C=C3C4=C(CCN3C(=O)C2=C1O)C1=CC=CC=C1N4 |
C11H15NO2 | COC1=CC2=C(C=C1O)CN(C)CC2 |
C37H36N2O7 | COC1=CC2=C3[C@@H](CC4=CC5=C(OCO5)C(=C4)OC4=CC=C(C=C4)C[C@H]4C5=CC6=C(C=C5CCN4C)OC[C@]3(O6)C1=O)N(C)CC2 |
C16H24O4 | C/C=C1/C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12 |
C23H32N2O4 | CO[C@@H]1C=C[C@@]2(CN(CCC(C)C)CC3=CC4=C(C=C32)OCO4)[C@@H](N(C)C=O)C1 |
C24H38N4O3 | CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)NC2=CC=C(C(C)C)C=C2)CC1 |
C17H18O3 | COC1=CC(OC)=C2CC[C@@H](C3=CC=CC=C3)OC2=C1 |
C21H30O4 | COC(=O)/C=C(/C=O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C |
C32H49NO6 | CC(=O)O[C@@H](C[C@]12[C@H]3[C@@H](C(C)C)CC[C@@]1(C)[C@@H]1CC[C@@]4(CCC[C@@H]24)[N+]3([O-])C1)C(=O)[C@]1(C)CO[C@]2(C)CC[C@@H]1O2 |
C22H26NO4 | COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)C1=CC=C(C)C=C1)[N+](C)(C)CC2 |
C15H21N3O7 | CCOC(=O)N[C@H]1[C@@H](NC(=O)OCC)OC(C#N)=C[C@H]1C(=O)OCC |
C25H31N3O7S | CCN1C=C(C(=O)N[C@@H](CCSC)C(=O)N2CCC(C(=O)OC)CC2)C(=O)C2=CC3=C(C=C21)OCO3 |
C27H31N5O7 | CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C24H26N2O6 | COC1=CC=C2C(=O)C(OC3=CC=C(C(=O)NCCN4CCOCC4)C=C3)=C(C)OC2=C1 |
C14H9ClO5 | CC1=CC(O)=CC2=C1C(=O)C1=C(O)C(Cl)=C(O)C=C1O2 |
C20H24N2O2 | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12 |
C26H27N3O4 | COC1=CC=C(CCNC(=O)C2=CN(CCC3=CNC4=CC=CC=C34)C(=O)C=C2)C=C1OC |
C6H9NO4 | NC(=O)[C@]1(O)C=C[C@H](O)[C@H]1O |
C16H18Cl2 | ClC1(Cl)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]5[C@H]([C@H]3C3(CC3)[C@H]21)C41CC1 |
C20H16O6 | O=C1OC[C@H](CC2=CC=C3OCOC3=C2)/C1=C/C1=CC=C2OCOC2=C1 |
C26H30O5 | COC1=CC=C([C@@H]2COC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1CC=C(C)C |
C18H18O4 | O=C(OCCCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
C20H26O6 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@](C)(O)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21 |
C87H164O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C18H29N | CC1=C2C[C@]3(CN4CC4)CC[C@@H](C)[C@@]2(CC1)C3(C)C |
C22H34N4O | CN1CCC(N2CC3(CN(CC4=CC=CC=C4)C[C@@H]4COCCN43)C2)CC1 |
C51H61N3O5 | CNC[C@H](CCCCCC(=O)CC(=O)/C=C(\CO)C1=CC(OC)=C(O)C=C1CC1=CN=C(N)C=C1CCC1=CC=CC(CCC2=CC=CC=C2)=C1)CCC1=CC=CC=C1 |
C19H20O7 | C=C(C)C(=O)[C@H](OC(=O)CC)C1=C(OC)C(OC)=CC2=C1OC(=O)C=C2 |
C22H23NO3 | CCCCC1=CC(=O)OC2=C3CN(C4=CC=C(C)C=C4)COC3=CC=C12 |
C20H26O9 | CCCCOC(=O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C\C2=CC=C(O)C(O)=C2)C1 |
C28H42O6 | CCC/C(=C/C(=O)CCC1=CC(OC2CCCC2)=C(O)C([C@H](CCOC)CCC(C)=O)=C1)CO |
C33H39N3O7 | C/C=C(\C)C(=O)OC(C)(C)[C@]1(CC2=CC(N)=[NH+]C=C2CC(=O)N2CCC2)CC2=CC3=C(C=C2O1)OC(=O)C(CCCO)=C3 |
C15H11O | C1=CC2=CC=CC=C2O[C]1C1=CC=CC=C1 |
C20H12O4 | C1=CC2=CC3=CC=C(C=C4C=CC(=[O+]4)C=C4C=CC(=CC1=[O+]2)O4)O3 |
C46H49N3O12 | CCCNC[C@H]1C2=CC(=CC=C2)CC2=CC=C(O)C=C2C2=C3C(=C4N[C@@H]5C=C[C@]6(C(=O)O)O[C@@]5(OC4=C2)[C@H](O)[C@@H](O)[C@@H]6O)OC1[C@H]1C2=C(CNC)C=C(OC)C(OC)=C2O[C@@H]31 |
C53H102O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C16H19N3O4 | COC1=CC2=C(C=C1OC)C1=C(C2)C(C(=O)NCCO)=NN1C |
C30H46O4 | CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O |
C21H19NO6 | CCC1=CC(=O)OC2=CC(OCC(=O)N[C@H](C(=O)O)C3=CC=CC=C3)=CC=C12 |
C15H24 | CC1=C2CC[C@H](C)C=C2[C@@H](C(C)C)CC1 |
C57H77NO8 | CN[C@@H]1CC2=C(C#CCC[C@]34CC[C@H]5[C@@](O)(C[C@@H]6C[C@@H]([C@@H](C)C7CCCC7)CC[C@H]7[C@@H](O)[C@]8(CCCC89CCCC9)C[C@@]5(C=O)[C@]67O)[C@@]3(O)C[C@@H]3C[C@H]1[C@H]1OC(=O)C=C1[C@@H]34)C=CC=C2CO |
C13H16O10 | O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C43H52N2O6 | CCC[C@H](CO)[C@@H]1C[C@@H](C2(C3=CC=NC(N)=C3)CCCC2)C[C@H]2C#C[C@H](C3=CC=CC=C3)C3=CC(O)=C(OC)C=C3CCC(=O)[C@H](O)C(=O)[C@H]2C1 |
C32H44O7 | CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C |
C8H10O | C[C@@H](O)C1=CC=CC=C1 |
C21H30O11 | C[C@@H](CCC1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)C(=O)[C@H]1O |
C5H9NO5 | N[C@@H](C[C@H](O)C(=O)O)C(=O)O |
C24H32O6 | CC[C@@H]1C#CC[C@@H](CC2=CC=C(O)C(OCCC=O)=C2)[C@@H](OC(C)=O)C[C@@H](O)CC1 |
C21H20O12 | O=C1C(O)=C(C2=CC=C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C32H25BrN2O4 | CC1=CC=CC=C1N1C(=O)[C@@H]2C3C=CC(C4=CC=C(Br)C=C4)([C@@H]2C1=O)[C@H]1C(=O)N(C2=CC=CC=C2C)C(=O)[C@H]31 |
C21H31NO | CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
C30H50O3 | C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@]1(O)CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C)CO |
C15H18N | CC1=CC=CC(C[N+]2=CC=C(C)C(C)=C2)=C1 |
C15H22O3 | CC(C)=C1C[C@@]23O[C@]1(O)C=C(CO)[C@@H]2CC[C@@H]3C |
C15H24N2O2 | O=C1CCC[C@@H]2C3C[C@H](O)CN4CCC[C@@H](CN12)[C@@H]34 |
C14H18O5 | COC1=CC(O)=C2C(=O)C[C@@H](C[C@H](C)O)[C@@H](O)C2=C1 |
C20H24O7 | COC1=CC(C[C@@]2(O)CO[C@H](C3=CC=C(O)C(OC)=C3)[C@H]2CO)=CC=C1O |
C16H24O2 | CO[C@@H]1C2=C(C[C@H]3CCC[C@H](C)[C@]31C)OC=C2C |
C24H21ClN2O3 | COC1=CC=C(CC2=NC3=CC=C(C(=O)NCCC4=CC=C(Cl)C=C4)C=C3O2)C=C1 |
C15H26N2O2 | CCN(CC)C1(CC2=NOC(CC(C)C)=C2)COC1 |
C21H25N3O4 | O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(C4CCOCC4)C3)CN2C1=O)C1=CC=CO1 |
C30H52O5 | C/C(=C/CC[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C)CO |
C17H15ClN2 | ClC1=CC=C([C@@H]2NN=C3C4=CC=CC=C4CC[C@@H]32)C=C1 |
C18H28O | C1=C2[C@@H](CCC1)C1(CCCCC1)O[C@H]1CCCC[C@@H]21 |
C30H43N3O2 | CC1(C)O[C@@]2([C@@H]3CC[C@H](CC4=CC=CC=C4)[C@H](CC4=CC=C(N)N=C4)C3)CC[C@@H]1[C@](N)(CCO)C2 |
C17H16O6 | COC1=CC(O)=C2C(=O)C[C@H](C3=CC=C(O)C(OC)=C3)OC2=C1 |
C40H56O2 | CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C |
C36H60O10 | CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3 |
C16H24O8 | COC1=CC=C([C@H](O)[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C23H24O10 | COC1=CC(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1OC |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.