formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C19H15NO5 | COC1=C2CCN3C(=O)O[C@H]4C5=CC=CC=C5C(=C2[C@H]43)C2=C1OCO2 |
C49H94O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C21H28O3 | CC(=O)/C(=C/C1=CC=CC=C1)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C |
C22H28N2O8 | CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O |
C12H22O11 | OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O |
C22H26O7 | COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC=C1O |
C35H32O16 | COC1=CC(C(=O)O[C@@H]2CC3=C(OC(C)=O)C=C(OC(C)=O)C=C3O[C@@H]2C2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)=CC=C1OC(C)=O |
C30H48O4 | CC(C)=CCCC(C(=O)O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C |
C20H24O6 | COC1=CC=C2C[C@H](C3=CC=C(OC)C(OC)=C3OC)COC2=C1OC |
C27H29N5O6 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C15H18O3 | C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12 |
C29H29NO6 | CCC1=CC2=C(OC(=O)C=C2C2=CC=CC=C2)C2=C1OCN(CC1=CC(OC)=C(OC)C(OC)=C1)C2 |
C21H12N4 | C1=CC=C2C3=NC4=CC=CC=C4C4=NC5=CC=CC=C5C(=NC2=C1)N34 |
C21H20O11 | CC1O[C@@H](OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C(O)=C2)O3)C(O)[C@@H](O)[C@H]1O |
C9H8N2O5 | CC(=O)NC1=CC=C(C(=O)O)C([N+](=O)[O-])=C1 |
C31H44O9 | C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C |
C25H25NO4 | CC1=CC=C(NC(=O)C2=C(C)C3=C4C(=O)CC5(CCCCC5)OC4=CC=C3O2)C=C1 |
C37H55NO9 | COCCCO[C@H]1CC[C@@]2(C)[C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@]3(C#CC[C@@H]4CC5[C@@H](CO)[C@H](O[C@@H]5[C@H](O)N4)[C@@H](O)[C@@]3(C)O)CC[C@@]12O |
C21H23N3O6S | COC(=O)C1=C(C)SC(NC(=O)CCN2C=CC3=CC(OC)=C(OC)C=C3CC2=O)=N1 |
C4H8O4 | O=C(O)C[C@H](O)CO |
C20H24O5 | C[C@H]1CC(=O)[C@]2(C)[C@@H](CC[C@@H]3O[C@@]32C)[C@]12C[C@H](C1=COC=C1)OC2=O |
C23H36N2O2 | CC(C)(C)NC(=O)[C@H]1CCC2C3CC[C@H]4NC(=O)C=C[C@]4(C)C3CC[C@@]21C |
C20H26O3 | C=C1[C@@H](C)CC[C@]2(C)C3=C(C=C(C(C)C)C(O)=C3O)C(=O)C[C@@H]12 |
C18H19N3O | OC1=C(C2=CC=CC=N2)N(N2CCCCC2)C2=CC=CC=C12 |
C19H24O5 | C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)CC[C@H](O)C(C)(C)O |
C27H22N6S | C=CCN1C(SC2=C3CCCCC3=C(C#N)C3=NC4=CC=CC=C4N23)=NN=C1C1=CC=CC=C1 |
C29H42O4 | C=C1[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C=C[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12 |
C30H28BrN3O2 | C[C@]12C(=O)N(CCCC3=CC=CC=C3)CC(=O)N1CC(C1=CC=C(Br)C=C1)C1=C2NC2=CC=CC=C12 |
C25H33NO6 | CON1C=C(C2=CC=CC=C2)C(O)=C([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@H]2C)C1=O |
C36H64O2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=CC=C1 |
C54H87N5O12 | CNC[C@H](CN)C[C@@H](C1=CNC=N1)[C@@H]1NC(=O)C2(CCCC2)[C@H]1C[C@H]1[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)([C@H](O)CO)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C(=O)O)CC[C@]43C)[C@]21C |
C23H30O8 | C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C[C@@H](OC(C)=O)/C=C(C)/C=C2/OC(=O)C(COCC)=C21 |
C58H112O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C39H50N2O9 | CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C(CC[C@@H]4CC[C@H]5[C@H](C=CN6CNC[C@@H]56)C4)OC=C3)OC(=O)[C@H]3O[C@@]312 |
C23H34ClN7O | CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C=NC2=C(N3CCCCC3)N=C(Cl)N=C21 |
C17H16O6 | COC1=CC2=C(C=C1O)[C@H]1OC3=C(C=CC(OC)=C3O)[C@H]1CO2 |
C14H14O6 | COC(=O)COC1=CC=C2OC(C)=C(C(=O)OC)C2=C1 |
C64H89N3O7 | CNCC1=CC(O)=CC([C@H]2C(=O)[C@]34CC=C[C@@H]2[C@@]2(C)[C@H]5CCC6=C([C@@H]7[C@H]8CCCC[C@H]8CC[C@H]7[C@@H](O)[C@H]7O[C@]7(C)[C@@H]7CCC[C@H]7C7=CC=CC(N)=C7)C(=O)C[C@]6(C)[C@@]5(CCO)C[C@H](NC[C@](C)(O)CCCC3)[C@@H]42)=C1 |
C25H30ClNO6 | COC1=CC([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)=CC(Cl)=C1O |
C32H52O10 | CC1CCC2(OC1)OC1CC3C4CC[C@]5(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H](O)C[C@@H](O)C5(C)C4CCC3(C)C1C2C |
C25H23NO6S | CSC[C@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC(C)=C3C1=CC=CC=C1)C(=O)O |
C12H14O4 | C[C@H]1[C@H](O)C2=CC=C(O)C=C2C(=O)[C@]1(C)O |
C31H27N3O6 | COC1=CC=C(CNC(=O)[C@@H](C)OC2=CC=C3C(=C2)C2=CC=[NH+]C4=C2N3C(=O)C2=C(OC)C(OC)=CC=C24)C=C1 |
C43H50N2O9 | CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](C3=CC=C4NC=CC4=C3)C2)C2=C(O1)C(CO)=C1O[C@H]([C@](C)(O)C3CCNCC3)CC1=C2OC1CCCCC1 |
C19H23ClO4 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 |
C21H33N7O3 | CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3=CN(C)N=C3)C[C@H](NC(=O)C3CC3)C(=O)N2C1 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C54H58N4O8 | COC1=CC([C@@H]2CC(=O)C[C@H](OC(C)=O)CC[C@@]3(C=CC=C[C@@H]3C)CC3=CNC=C3C[C@@H](C3=CC=CC(O)=C3)C3=CC(=NC=C3)N(CCC(C)=O)C3=CC=C(CO)C4=CN2C=C34)=CC=C1O |
C20H28O4 | C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@@H](C)CC)CC/C=C(/C)CC[C@@H]12 |
C30H24N4O6 | COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=C(OCC(=O)NC4=CC=C(NC(C)=O)C=C4)C=C3C3=C1C2=[NH+]C=C3 |
C32H26O9 | COC1=CC(OC)=C2C3=C(C(=O)C=C(C)C3)C(O)=C(C3=C(O)C=C4C=C(O)C5=C(OC(C)=CC5=O)C4=C3OC)C2=C1 |
C50H98NO7P | CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C11H17N3O6 | C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](O)[C@@H]1CN2C(=O)C[C@@H]2O1 |
C16H22O3 | CCCCCCC[C@H]1C(=O)C2=CC=CC(O)=C2[C@@H]1O |
C33H35N3O4 | CCCOC1=CC=C(C2CN3C(=O)CN(CC4=CC=CC=C4)C(=O)[C@]3(C)C3=C2C2=CC=CC=C2N3)C=C1OCC |
C28H36N4O2 | CC(C)N1N=C(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C2=CC=CC=C2C1=O |
C24H17BrO5 | COC1=CC=CC=C1C(=O)OC1=CC=C2C(=O)C(C3=CC=C(Br)C=C3)=C(C)OC2=C1 |
C16H25IO3S | CC(C)CCC[C@](C)(O)C1=CC(I)=C(C[S+](C)[O-])C=C1O |
C21H19BrN4O4 | COC1=CC=CC=C1OC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=C(Br)C=C1 |
C30H48O | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC(=O)[C@@]21C |
C53H102O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C20H35N5O6S | CS(=O)(=O)N1CCN(C(=O)N2CCOCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 |
C61H118O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C15H18O4 | CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C(=O)C=C1 |
C48H79NO22S2.2Na | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4C[C@@H]5C(=CC[C@]6(C)[C@@H]([C@H](C)/C=C/[C@@H](C)[C@@H](C)C([O-])=NCCS(=O)(=O)[O-])CC[C@@H]56)[C@@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@H](CO)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O.[Na+].[Na+] |
C34H48N4O4 | CC1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)NC4=CC=C(C(C)C)C=C4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 |
C44H80O13P2 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O |
C35H54O7 | CC(C)=CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H]4C[C@H]([C@@H]5O[C@@]5(C)CO)O[C@H]4O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C |
C19H27NO12 | O=C(O)C1=CC=CC=C1N[C@@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O |
C28H48O8S | C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)COS(=O)(=O)O |
C39H62O15S | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C27H32O10 | COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)C(C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](C2=COC=C2)[C@]5(C)CCC4[C@]13C |
C17H23N3O4 | N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 |
C59H110O6 | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C31H22O7 | COC1=CC(O)=CC(OC(=O)C2=CC=CC=C2)=C1C1=C2C=C(C3=CC=CC=C3)OC3=C2C(=C(C)C(O)=C3)O1 |
C19H25N3O3 | O[C@@H]1[C@@H](N2C=NC3=CC=CC=C32)[C@@H]2OCC(O2)[C@H]1NCC1CCCC1 |
C18H27N3O5 | CCN(CC)[C@H]1[C@@H]2OCC(O2)[C@@H](NC(=O)NC2=CC=CC(OC)=C2)[C@@H]1O |
C21H36O8 | C=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C)O)C[C@H]1O |
C27H26N2O5 | COC1=CC=C([C@H]2CC(=O)C3=C(C2)NC2=CC=CC=C2N(C(C)=O)[C@H]3C2=CC=CO2)C=C1OC |
C10H9NO3S | O=C(O)CCN1C(=S)OC2=CC=CC=C21 |
C44H76O2 | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]32)C1 |
C21H18O4 | COC1=CC=C(C2=COC3=C4C=CC(C)(C)OC4=CC=C3C2=O)C=C1 |
C18H25N3O4 | CC(C)[C@]12CN3C[C@](C(C)C)(CN(C1)C3C1=CC=C([N+](=O)[O-])O1)C2=O |
C38H50O7 | C=C(C)C12CC[C@@]3(CCC4(C)C(CCC5C6(C)[C@H](C(=O)O)[C@H](OC(=O)C7=CC=C(OC)C=C7)C(C)(C)[C@@H]6CCC54C)[C@@H]13)C(=O)O2 |
C37H44N4O7S | COC1=CC=C2C(=C1)C=CN2CCNC(=O)[C@H](CCSC)NC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12 |
C19H18O5 | COC1=CC=CC(OCCOC2=CC=C3C(C)=CC(=O)OC3=C2)=C1 |
C56H98O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC |
C32H44N4O5 | CC(C)C1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)C=C1 |
C22H33NO4 | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@@H]3[C@@H]2C[C@@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C |
C22H32O4 | C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C[C@@H]1OC(C)=O |
C13H14S | CC(C)C1=CC=C(C2=CC=CC=C2)S1 |
C53H102O6 | CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C18H24N2O2 | CNC(=O)[C@H]1CN(C(=O)C2=CC=CC(C)=C2)CC12CCCC2 |
C25H22N4O3S | N#CC1=CC=C(C(=O)NC2=CC=C3[C@@H]4C[C@@H](CN(C(=O)CC5=CC=CS5)C4)CN3C2=O)C=C1 |
C28H46O4 | CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C19H28O10 | OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
C36H60N4O12 | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)OC1=O |
C65H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C8H8N2O3 | C[C@H]1C=C(C#N)O[C@@H]2NC(=O)O[C@H]12 |
C18H24O4 | COC1=CC2=C(C=C1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2=O |
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