formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C13H14BrN3O2 | N[C@H]1CCN2C(=O)C3=CC(Br)=CC=C3NC(=O)[C@@H]2C1 |
C29H36O5 | CO[C@H]1C[C@H]2C(C)=CC(=O)[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]2(OC(=O)CC3=CC=CC=C3)C=C[C@]1(C)O2 |
C18H27NO5 | C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@H](C1)N2C |
C21H20O12 | O=C1C=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=CC(O)=C12 |
C34H46O5 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OC(=O)C6=CC=CC=C6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C |
C36H38N4O8 | CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4NC(=CC5=NC(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)N3 |
C48H80NO8P | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C61H106O6 | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C6H12O3 | CC(=O)[C@](C)(O)[C@@H](C)O |
C14H18O4 | CC1=CC=C([C@]2(COC(=O)C(C)C)CO2)C(O)=C1 |
C23H28N4O4 | COC1=NC=CC=C1NC(=O)[C@H](CC1=CN(C)C2=CC=CC=C12)NC(=O)OC(C)(C)C |
C30H48O5 | CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)C1(C)C(O)C2O |
C54H104O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C19H31N5O2 | CC(C)(C)C1=CN(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCOCC2)N=N1 |
C27H28O13 | CC(=O)OC[C@H]1O[C@@H](OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C26H30N2O4 | COC1=CC2=C(N3CCCCCC3)C=C(O)C(CC(=O)NC3=CC=CC=C3)=C2C=C1OC |
C26H36O4S | CC1=CC=C(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C=C1 |
C21H22O7 | CC(=O)O[C@@H]1[C@@H](OC(=O)C=C(C)C)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C |
C20H22N2O2 | CC(C)N1C=C(C(=O)NCCC2=CC=C(O)C=C2)C2=CC=CC=C21 |
C23H24O4 | CC(C)=CCC[C@@]1(C)C=CC2=C(O)C=C(O)C(C(=O)C3=CC=CC=C3)=C2O1 |
C20H19NO3 | CC1=CC(C)=CC(N2COC3=CC=C4C(C)=CC(=O)OC4=C3C2)=C1 |
C23H32O9 | C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)C)[C@@H]1[C@](C)([C@H](OC(C)=O)CC[C@@]1(C)O)[C@H]2OC(C)=O |
C34H47NO10 | CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@](OC(C)=O)(C([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)C1=CC=CC=C1 |
C17H35NO | CCCCCCCCCCCCCCCCC(N)=O |
C20H24O7 | COC1=CC(/C=C/CO)=CC=C1OC1=CC=C([C@@H](O)[C@H](O)CO)C=C1OC |
C29H34O12 | C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]132 |
C26H28O13 | O=C1C(C2=CC=C(O)C=C2)=COC2=C([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(O)=CC=C12 |
C17H27N2O8P | CC1=NC=C(COP(=O)(O)O)C(CN[C@@H](C)C(=O)CCCCCC(=O)O)=C1O |
C23H24O8 | C=C(C)[C@@H](O)CC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1OC |
C23H20N2O8 | COC1=CC(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CC(O)=C(O)C(OC)=C3)=N2)=CC=C1O |
C15H23NO4 | CC(C)CCCCC(=O)C1=CC(CCCC(=O)O)=NO1 |
C20H20N2O5 | COC1=CC=C(OC)C([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC2=CC=CN=C2)=C1 |
C30H34N2O19 | O=C(O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1 |
C26H34N2O6 | COC1=CC2=C(C3=CC=C(NCCCCCO)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C25H26ClNO6 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC(C(C)C)=CC=C1O)C[C@H]3C |
C15H22O4 | C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C)C(=O)C[C@@H]1O |
C31H48O6 | CC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@H](OC(C)=O)[C@@]2(C)C1C[C@H](OC(C)=O)[C@@H](C(C)=O)[C@@H]2C=O |
C21H19N3O3 | O=C(CC1=CNC2=CC=CC=C12)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O |
C42H46O23 | O=C(/C=C/C1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O |
C6H6N2O2 | CCOC1=C(C#N)N=CO1 |
C19H22O3 | C[C@@H]1C=C[C@@H]2CCC3=C(O)C=C4C=CC(C)(C)OC4=C3[C@@H]2O1 |
C14H14O5 | CCOC(=O)COC1=CC=C2C(C)=CC(=O)OC2=C1 |
C17H28O2 | C=C1[C@H]2[C@@H](CO)C[C@H]([C@@H]2OC)[C@]1(C)C1CCCCC1 |
C22H25N3O5 | COC1=CC=C(CCN2C(=O)N[C@@H](CC(=O)NCC3=CC=C(OC)C=C3)C2=O)C=C1 |
C36H28O16 | O=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@@H]3O)C=C(O)C(O)=C2C(=O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
C20H18O5 | CC(C)=CCC1=C(O)C=C(O)C2=C1OC(C1=CC=CC=C1)=C(O)C2=O |
C43H46N2O7 | COC1=CC([C@H]2OC3=C(C[C@H]2OCNC2CCCC2)C2=C(C4=CC=C(O)C=C4[C@@H](CC4=CC5=CCN=C5C=C4)C2)C2=C3CC[C@H](CO)O2)=CC=C1O |
C33H40O10 | CC(=O)O[C@@H]1/C(C)=C/C(=O)[C@H](OC(C)=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]12 |
C17H24O5 | CC(=O)O[C@@H]1C/C(C)=C/C[C@@H](O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@H]21 |
C27H40O5 | CC(=O)O[C@@H]1O[C@@H](C2=CC(=O)OC2)C[C@@H]2[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@]12C |
C28H34O8 | C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O |
C32H38O18 | CC1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)C5O)C(O)[C@@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H](O)C(O)[C@H]1O |
C53H58N4O7 | N[C@H]1NC[C@@H]2CC[C@H]3C4=CN=C5C=[N+](C=C45)[C@H]4OC5=CC(CCC(=O)C[C@H](O)[C@@H]6C=C[C@@H](C7CCCCC7)C[C@H]6O)=C(O)C=C5OC#CC5(CCCC5)[C@H]4C#C[C@H](O)C4=CC=C1C2=C43 |
C26H22O4 | CC1=CC=C(C(=O)[C@@H](OC2=CC=C3C(C)=CC(=O)OC3=C2)C2=CC=CC=C2)C=C1C |
C30H46O4 | CC(C)=CCC(=O)[C@@]1(C)CCC/C(=C/CC/C=C2/CCC[C@](C)(C(=O)CC=C(C)C)[C@@H]2O)[C@H]1O |
C28H36O12 | CC(=O)OC1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]123 |
C25H39NO7 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@H]6C(=O)C5[C@](O)(C[C@H]6OC)[C@@](O)(C(OC)C23)[C@@H]14 |
C25H28O7 | C=C(C)[C@H](CCC(C)(C)O)CC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1O)=CC2=O |
C56H40O32 | O=C1O[C@H]2[C@@H]([C@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(=O)C3=CC(O)=C(O)C4=C3[C@H]3C1=C(C(=O)C(O)(O)[C@@]3(O)O4)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C2 |
C36H54O11 | C[C@@]1(C(=O)O)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C43H55NO8 | C=C(C)[C@H]1C(=O)C2=C3C(=CC4=C2N1C1=C4C[C@@H]2CC[C@@H]4[C@](C)(CC[C@]5(O)O[C@H](C(O)C(C)C(=O)O)C[C@@]45C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O |
C34H34N2O6 | C/C=C(\C)C(=O)O[C@@]1(C)CC2=CC=CC=C2[C@@H](C2=CC=C(N)N=C2)[C@]12CC1=CC3=C(C=C1O2)OC(=O)C(CCCO)=C3 |
C12H8BrNO4 | CC1=C(Br)C(=O)OC2=C3NC(=O)COC3=CC=C12 |
C20H34O2 | C=C[C@](C)(O)CC[C@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C |
C51H94O12 | C/C(=C\CC/C(C)=C/COC1OC(CO)[C@@H](O)[C@H](O)C1O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CC[C@H]1OC1(C)C |
C13H10O5 | COC1=CC(O)=C2C(=O)C3=COC=C3[C@@H](O)C2=C1 |
C31H52O3 | CC(C)C1(CO)CCC([C@H]2CCC3(C)C4CCC5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 |
C30H28O12 | OC1=CC(O)=C(C[C@H](O)[C@H](C2=CC=C(O)C(O)=C2)C2=C(O)C=C3O[C@@H](C4=CC=C(O)C(O)=C4)[C@@H](O)CC3=C2O)C(O)=C1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C35H35NO14 | O=C1C[C@@H](C2=CC=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OCC(O)(COC(=O)C4=CNC5=CC=CC=C45)[C@@H]3O)C=C2)OC2=CC(O)=CC=C12 |
C39H70NO8P | CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC |
C67H116O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C32H50O6 | CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@@H]3C[C@H]([C@H]4OC4(C)C)O[C@@H]3O)[C@@]21C |
C43H64O11 | COC1=CC=C(C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5[C@H](O)C[C@]4(C)[C@H]3[C@H](C)[C@@H](O)CCC(C)C)[C@@H]2OC(C)=O)C=C1 |
C26H18O9 | CC1=CC(O)=C2C(=O)OC[C@]34C2=C1C(=O)[C@H](C1=C3C(O)=C2COC(=O)C3=C2C1=C(C)C=C3O)[C@H]4O |
C26H34O12 | COC1=CC([C@@H](O)[C@@H]2CO[C@@H](C3=CC=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(OC)=C3)[C@@H]2CO)=CC=C1O |
C21H24N2O2 | C/C=C1/CN2C[C@H]3C4=C([C@@H]2C[C@@H]1[C@@H]3C(=O)OC)N(C)C1=CC=CC=C41 |
C32H30ClN3O4 | CC1=CC(Cl)=C2N=C(O)[C@@]3(C2=C1)N1CCC[C@H]1[C@@H](C(=O)C1=CC=C(OC(C)C)C=C1)[C@]31C(O)=NC2=CC=CC=C21 |
C22H28O8 | C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 |
C41H28O26 | O=C(O[C@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)C1=CC(O)=C(O)C(O)=C1 |
C27H30O15 | C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C25H40N2O2 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C=C12 |
C33H52O13S | C=C(CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C20H27N3O2 | COC1=CC=CC(C(=O)NC[C@H](C2=CC=C(N(C)C)C=C2)N(C)C)=C1 |
C44H68O10 | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]45C[C@]35CC[C@@]12C)C(C)C |
C78H98O7 | CC(C)C[C@@H]1CCC[C@H]2C#C[C@H](C[C@H](C)CCCC3=CC=CC=C3)[C@H](O)[C@]34[C@@H](O)CC[C@@](C)([C@@H]5CC[C@]67CC[C@@H]8C[C@]9(C%10=CC=CC=C%10)CCCC[C@@H]9C9=CC=C%10C=CC=C(C%10=C9[C@@H]86)[C@@H]7C5)[C@@H]3[C@@H](C[C@@H](C)[C@]4(O)CCC3=CC(=O)OC3)OC(=O)[C@@H]12 |
C45H84NO8P | CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN |
C28H36O6 | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 |
C20H24O4 | C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C=CC(C)=C2[C@H]2OC(=O)[C@@H](C)[C@H]12 |
C65H126O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C56H82O5 | CCC[C@@H]1[C@]23CC[C@@]45C#CC[C@H](CCC6CCCC6)CC[C@]6(C[C@@H]7CC[C@H](C[C@]1(O)O[C@H]2CC1=CC=C(CCOC)C=C1)[C@H]3[C@]74C)[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]65C |
C21H21NO6 | O=C(O)C1=CC=CC=C1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC1=CC=CC=C1 |
C17H28O2 | CC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CC[C@]3(C)[C@H]2CC[C@]13C |
C34H42BrN3O7 | CO/C(=C1\NC(=O)[C@@H](CC2=CC=C(O)C(Br)=C2)N(C)C(=O)[C@H](C)NC(=O)CCC/C=C(/C)CC[C@H](C)OC1=O)C1=CC=CC=C1 |
C31H30O12 | CC(=O)OC1=CC(CO)=C2C(=O)C3=C(O)C(CC4=CC=CC(CO)=C4)=C(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)C=C3C(=O)C2=C1 |
C14H12O6 | O=C(O)C1=CC(CCC2=CC=C(O)C(O)=C2)=CC(=O)O1 |
C20H18O5 | CC1=CC(O)=C2OC3=C(C(=O)OCC2=C1)C1=C(C=CC(C)(C)O1)C=C3 |
C15H25N3S | C[C@H]1CC2=C(C[C@@H]1/C=N/NC(N)=S)C(C)(C)CCC2 |
C50H75N3O9 | CCC[C@@H]1CC[C@H]2[C@H](C)[C@H]([C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)C5=C(NC[C@H](C)O)C(=O)[C@@]67CC#CC[C@@]34CC[C@@H]5[C@@]6(CCC3=CC=C(N)N=C3CCCO)C[C@H](O)[C@H](O)C7)O[C@@H]2CC1 |
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