formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C19H28O6 | CC(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@@]2(C=O)C[C@@H](OC(C)=O)[C@@H]1C(C)C |
C45H86O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C50H92NO8P | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C57H100O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C14H14O5 | COC1=C(C)C(=O)C2=CC(OC)=C(OC)C=C2C1=O |
C20H27N3O4 | C[C@H](O)C(=O)N[C@H]1CCN2C(=O)N(C3=CC=C(C(C)(C)C)C=C3)C(=O)[C@@H]2C1 |
C30H52O8 | CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1 |
C22H27NO4 | COC1=CC=CC=C1CC(=O)C1=CC=C(O)C(CN2CCC[C@@H](C)C2)=C1O |
C57H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C16H14IN | CCC1=CN2C=C(C3=CC=C(I)C=C3)C=C2C=C1 |
C31H41N3O5 | COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N([C@@H]3CCC[C@H](C)[C@H]3C)C(=O)[C@@H]24)C=C1 |
C13H24O2 | CC1=C[C@H](O)CC(C)(C)[C@@H]1CC[C@@H](C)O |
C43H55NO13 | C=C1[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]2[C@H]1OC(C)=O |
C20H26N2O4 | CO[C@H](CC(NC1=CC=CC=C1)=C1C(=O)C(=C(C)C)N=C1O)C[C@H](C)O |
C26H39NO8 | CNCCOC(=O)/C=C1/CC[C@@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](OC(C)=O)[C@]3(C)C(=O)OC)[C@H]1C |
C29H38O8 | CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1 |
C25H32O9S | C=C(C)O[C@@H]1[C@@H](OC(=C)C)[C@H](SCC(=O)C2=CC=C(OC)C=C2)O[C@H](COC(C)=O)[C@H]1OC(C)=O |
C12H5Br5O4 | OC1=CC(Br)=C(O)C(Br)=C1OC1=CC(Br)=C(O)C(Br)=C1Br |
C31H48O5 | CO[C@@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]12C |
C51H98O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C19H19ClN2O4 | COC1=C2OCOC2=CC2=C1[C@@H](C(=O)NC1=CC=C(Cl)C=C1)N(C)CC2 |
C53H102O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C30H48O3 | C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)CO |
C10H16N2O2 | N[C@H](CC[C@H]1C=C[C@H](N)C=C1)C(=O)O |
C22H24O5 | COC1=CC2=C(C3=CC(OC)=C(OC)C(OC)=C3)C(C)=C(C)C=C2C=C1O |
C11H8O6 | CC1=CC(=O)C2=C(O)C(O)=C(O)C(O)=C2C1=O |
C33H46N2O10S | CSCC[C@H](NC(=O)[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O |
C47H90O6 | CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
C18H22O6 | C=C1OC(=O)C2=C1O[C@H]1[C@@H](O)[C@@]3(O)CCCC[C@@H]3[C@@](C)(C2=O)[C@H]1C |
C39H58N2O6 | CCC[C@@](O)([C@H]1C[C@@H]2CCC3=C4[C@H](CC[C@@]1(C)[C@]42O)[C@@]1(C)CC[C@H](O)C[C@H]1C3=O)[C@H]1O[C@@H]1[C@](C)(O)C(C)(C)CCC1=CC=[NH+]C(N)=C1 |
C41H80O5 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)C |
C25H31NO7 | CC1=CC(=O)OC2=C3CCC(C)(C)OC3=CC(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)=C12 |
C20H30O3 | CC(C)=CCC[C@@H](C)[C@H]1C2=C(C(=O)OC2)[C@H]2C[C@H]2[C@H](C)C[C@H]1O |
C28H36O4 | C=C1C(=O)O[C@@H]2C[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6CC=CC(=O)[C@]6(C)[C@H]5CC[C@]34C)O[C@@]1(C)C2 |
C15H16Br2O2 | C/C=C\[C@H]1C[C@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21 |
C23H28O11 | C[C@@]12C[C@@]3(O)O[C@H](O1)[C@]1(CO)[C@@H]3CC12O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O |
C13H13NO3 | CC(=O)NC1=CC2=C(C=C1C)OC(=O)C=C2C |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC |
C40H44O12 | C=C1[C@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O |
C29H43NO8 | COC(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OC |
C53H82O25 | 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](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
C29H38O17 | COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]2[C@@H]1CC[C@]2(COC(C)=O)OC(C)=O |
C40H78O5 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C |
3C20H8I4O5.2Al | O=C1OC2(C3=CC=CC=C13)C1=CC(I)=C([O-])C(I)=C1OC1=C2C=C(I)C([O-])=C1I.O=C1OC2(C3=CC=CC=C13)C1=CC(I)=C([O-])C(I)=C1OC1=C2C=C(I)C([O-])=C1I.O=C1OC2(C3=CC=CC=C13)C1=CC(I)=C([O-])C(I)=C1OC1=C2C=C(I)C([O-])=C1I.[Al+3].[Al+3] |
C32H36O18 | COC1=CC=C(C2=C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4OC(COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)C4O)C=C3O2)C=C1 |
C26H38O12 | C/C=C(\C)C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)C(C)CC)[C@H](OC(=O)/C(=C/C)CO)[C@H]1OC(=O)/C(=C/C)CO |
C20H34O2 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O |
C27H23NO5 | COC1=CC=C(C2=COC3=CC(OCC(=O)N4CCC5=CC=CC=C5C4)=CC=C3C2=O)C=C1 |
C30H26O14 | C[C@H]1C[C@@H]2OC(=O)[C@]3(OC4=CC=C(C5=CC=C6O[C@@]78C(=O)O[C@@H](C[C@H](C)[C@H]7O)[C@]8(O)C(=O)C6=C5O)C(O)=C4C(=O)[C@@]23O)[C@@H]1O |
C77H102O30 | CC1=CC=CC2(C)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C\C2(C)C=C(C=O)C(C)CC23OC(O)C(C3=O)C(O)C(C)=CC=CC2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C\C2(C)C=C(C=O)C(C)CC23OC(O)C(C3=O)C1O |
C19H20O6 | COC1=CC=C(C[C@@]2(OC)OC3=CC(OC)=CC(OC)=C3C2=O)C=C1 |
C29H43NO6 | CC(C)C[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O |
C32H52O6 | CC1=C\[C@@H](C)[C@H](O)/C=C/CC/C=C/C[C@@H]([C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)O)OC(=O)\C(C)=C\1 |
C41H70O5 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC |
C15H26O13 | O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)OC[C@H]1O |
C15H22O3 | C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)C2C1 |
C50H96O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
C32H40N2O6 | C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)C5=CC=CC=C5)CC[C@]4(C)[C@H]3CC[C@@]21C |
C18H16ClN3O3S | O=C(N[C@H]1CCN2C(=O)C3=CC=C(Cl)C=C3NC(=O)[C@@H]2C1)C1=CC=CS1 |
C19H20N2O3S | CC1=CC=C(S(=O)(=O)N2CC[C@]3(C2)C(=O)N(C)C2=CC=CC=C23)C=C1 |
C26H32N2O3S | CCOC(=O)CSC1=NC2=C(C(=O)N1CC1CCCC1)C1(CCCC1)CC1=CC=CC=C12 |
C54H46O27 | CC(=O)OC1=CC(O)=C(C2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)=C4OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)C(OC(C)=O)=C1 |
C25H44N6O9 | O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1 |
C10H12O4 | O=C(O)CC[C@@H](O)C1=CC=CC=C1O |
C21H22O11 | O=C1C=C(C2=CC=C(O)C=C2)OC2=C(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(O)=CC(O)=C12 |
C32H50O8 | COC(=O)[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C(=O)OC)CC[C@@]4(CO)[C@]3(C)CC[C@@H]21 |
C24H30O9 | CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@H](C)[C@]3(C[C@H](C4=COC=C4)O[C@@H]3OC(C)=O)[C@H]1CCC[C@@]21CO1 |
C51H98O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C20H25N3O5 | COC1=CC=C(CNC(=O)C[C@H]2CCNC[C@@H]2CC2=NOC(C(=O)O)=C2)C=C1 |
C20H26O6 | CCC(=O)O[C@H]1C/C=C(/C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C/1C |
C27H30N6O3 | O=C(CCNC(=O)N1CCN(C(=O)C2=CC3=CC=CC=C3N2)CC1)NCCC1=CNC2=CC=CC=C12 |
C33H50O7 | COC(=O)CC[C@]1(COC(C)=O)C2=C(CC[C@H]1C(C)(C)O)[C@]1(C)CCC([C@H](C)[C@H]3CC=C(C)C(=O)O3)[C@@]1(C)CC2 |
C18H19NO6 | COC1=CC2=C(C=C1OC)CN(C(=O)C1=CC(=O)C(OC)=CO1)CC2 |
C20H21N3O3 | COC1=CC=C(NC(=O)N2CC[C@]3(C2)C(=O)N(C)C2=CC=CC=C23)C=C1 |
C31H44O12 | CC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(=O)CC(C)C)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C |
C22H22O11 | COC1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1 |
C39H50O3 | CC(/C=C/C=C(C)/C=C/C1=CC=C(C)C(C)=C1C)=C\C=C\C=C(C)\C=C\C=C(C)\C(O)=C\C(=O)[C@@H]1C[C@H](O)CC1(C)C |
C15H24O3 | C=C(C(=O)O)[C@H]1CC=C(CC[C@@H](C)O)[C@@H](C)CC1 |
C25H34O6 | CC(C)CCC1=C(CO)OC2=CC3=C(C[C@@H](C(C)(C)O)O3)C(OC3CCCC3)=C2C1=O |
C23H24O8 | C=C1C(=O)O[C@H](C2=CC3=C(OCO3)C(OC)=C2C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1C |
C30H46O6 | CC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C)C1=CCOC1=O |
C21H32N4OS2 | CSC1=CC=CC(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)=C1 |
C10H9Cl | C[C@@H]1C=C(Cl)C2=CC=CC=C21 |
C20H32O2 | C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/CO |
C11H13NO4 | COC(=O)C1=CC=C(C)C(O)=C1NC(C)=O |
C20H30O2 | C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O |
C21H33N3O4 | OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(C3=CC=CC=C3)CC2)[C@@H]1O |
C20H25N3O5 | NC[C@H](CCCCNC(=O)C1=CC=CC(O)=C1O)NC(=O)C1=CC=CC=C1O |
C27H18N2O4 | O=C(COC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13)OCC1=CC=CC=C1 |
C26H36O5 | CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@H]4COC(=O)C4)[C@]3(C)[C@H](O)C[C@@H]12 |
C21H34O4 | C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H](CCC(=O)O)[C@@](C)(CCC(=O)O)[C@@H]1CC2 |
C37H47NO4 | C=C1CC2=CC=C3NC4=C(C[C@@H]5CC[C@@]6(O)C7=C[C@@H](O)[C@@H](C(=C)C)O[C@H]7CC[C@]6(C)[C@@]45C)C3=C2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O |
C89H170O17P2 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C56H38O31 | O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)OC(C2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O)C1OC(=O)C2=C4C(O)=C(O)C(O)=C2[C@@H]1C1=C(O)C=C2O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)CC2=C1O |
C23H30O2 | CC1=CC=C(OC(=O)C2=CC(C(C)(C)C)=CC(C(C)(C)C)=C2)C=C1C |
C50H61N3O16 | CCC1=CC(O)=CC([C@@H]2CC[C@]3(OOC4=CC5=C(C=C42)OC[C@@H]2C4=CC6=C(O[C@@H](CO)O6)C(CC(C)C)=C4O[C@H]52)[C@@H]2OC[C@H](N)[C@@H](NC)[C@H](CNC)C#C[C@H](C(=O)O)C(=O)OC[C@@H](O2)[C@@H](O)[C@@H]3O)=C1 |
C11H14O5 | CC(=O)O[C@H](C)CC1=CC(O)=C(C)C(=O)O1 |
C22H30O5 | CC(C)[C@]1(OC(=O)C2=CC=C(O)C=C2)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]21 |
C20H20N2O3 | C/C(O)=C1\C(=O)[C@@H]2[C@H]3C4=CNC5=CC=CC(=C45)C[C@H]3C(C)(C)N2C1=O |
C26H30O15 | CC1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C=CO1 |
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