formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C61H98O26 | CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C19H22O6 | CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O |
C16H14O5 | COC1=CC=C2C(=C1)OC[C@H]1C3=CC(O)=C(O)C=C3O[C@@H]21 |
C20H20O5 | C[C@H]1OC2=CC3=C(C(=O)C[C@@H](C4=CC=C(O)C=C4)O3)C(O)=C2C1(C)C |
C18H15N3O2S | O=[N+]([O-])C1=CC=C(C2=CSC(N3CCC4=CC=CC=C4C3)=N2)C=C1 |
C46H88O6 | CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C20H28O4 | CC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@]2(C)O |
C23H18N2O6 | COC(=O)COC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=C(OC)C(OC)=CC=C13 |
C20H27N3O6 | COC1=CC=C(NC(=O)NC[C@H]2O[C@@H]3C[C@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)C=C1 |
C51H98O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C22H32O6 | CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](C)C3=CC(=O)O[C@]3(O)C[C@H]2[C@]2(C)CCCC(C)(C)[C@H]12 |
C14H18N2O7S | C[S@+]([O-])CC[C@@H](/N=C\C=C1\C=C(C(=O)O)N[C@@H](C(=O)O)C1)C(=O)O |
C19H17Cl2NO7 | CC1=CC(Cl)=C(O)C2=C1OC1=C(C=C(Cl)N1[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O |
C24H18BrN3O3 | O=C(C1=CC=CC(Br)=C1)N1CCC2=C(NC3=CC=CC=C23)[C@H]1C1=CC=C([N+](=O)[O-])C=C1 |
C38H50N6O8 | C/C=C/C=C/C=C/C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O |
C20H24O5 | C=CC[C@]12CC(=O)[C@@H](OC)[C@H](C1O)[C@H](C1=CC=C3OCOC3=C1)[C@H]2C |
C29H28O6 | CCC1=CC2=C(C=C1OCC1=CC=C(OC)C=C1)OC(C)=C(C1=CC=C3OCCCOC3=C1)C2=O |
C16H12O6 | COC1=CC(O)=C2C(C3=CC(O)=CC=C3O)=CC(=O)OC2=C1 |
C14H24O2 | CC1(C)CCC[C@]2(C)C(=O)[C@](C)(O)CC[C@@H]12 |
C20H22N2O6 | COC1=CC=C(C(CC(=O)N[C@@H](C)C(N)=O)C2=CC3=C(C=C2O)OCO3)C=C1 |
C26H21N3O4 | CN1C(O)=C(C2=NN(C3=CC=CC=C3)[C@H](C3=CC=C4OCOC4=C3)C2)C(=O)C2=CC=CC=C21 |
C30H26O12 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H](O)[C@H](O)[C@H]1O |
C55H102O6 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C35H54O13 | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C37H58O15 | CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)C(OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)C(OC(=O)CC(C)C)C(C)C |
C22H23BrN2O3 | COC1=CC2=C(C=C1OC)CN(C(=O)CCN1C=CC3=CC(Br)=CC=C31)CC2 |
C85H149N3O39 | CCCCCCC=CCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
C22H26O11 | COC1=CC=CC(OC)=C1C(=O)OCC1=C(O)C=CC=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C17H28N2O | CC[C@@H]1CN[C@H](CO)[C@@H]1CN(C)CCC1=CC=CC=C1 |
C20H28N2O4 | COC1=CC=C(C2(CN3C(=O)N[C@@H](CC(C)C)C3=O)CCOCC2)C=C1 |
C36H46N4O | O[C@]12C=C(C3=NCCC4=C3NC3=CC=CC=C43)[C@@H]3CCN(CCCC/C=C/CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 |
C30H22O11 | COC1=C(C2=CC(O)=C3O[C@H](C4=CC(O)=CC(O)=C4)[C@@H](C4=CC=C(O)C=C4)C3=C2O)OC2=CC(O)=CC(O)=C2C1=O |
C2H6N4O2 | OC1(C2(O)NN2)NN1 |
C17H16N2O3 | CC1=CC=C(NC(=O)CN2C(=O)OC3=CC=CC=C32)C(C)=C1 |
C20H21NO5 | CCOC1=CC=C(C2=C(C3=CC=C(OC)C(OC)=C3)C(C)=NO2)C(O)=C1 |
C27H33ClO10 | COC1=C(CO[C@]2(C)C[C@@H]3O[C@@]34C(C)(C)[C@@H](Cl)CC[C@]4(C)[C@H]2C(=O)O)C(O)=C(C=O)C2=C1C(=O)O[C@@H]2OC |
C31H30O10 | COC1=C2OCOC2=CC2=C1C1=C(C=C3OCOC3=C1OC)[C@H](OC(=O)C1=CC=CC=C1)[C@@H](C)[C@@H](C)[C@@H]2OC(C)=O |
C10H14O6 | O=C(O)CCC(=O)CCC(=O)CCC(=O)O |
C66H106O32 | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@]5(C)C6=CC[C@]78C(=O)O[C@@](C)(CCCC(C)C)[C@H]7C(=O)C[C@@]8(C)[C@@H]6CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O |
C30H38O10 | C=C[C@@]1(C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)OC)C[C@@H](OC(C)=O)[C@@]2(O)C1=O |
C15H24 | CC1=CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C |
C29H36O7 | C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@]1(O)C(C)(C)CCC[C@@]21C |
C14H20O8 | OC[C@H]1OC(OCCC2=CC=C(O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O |
C41H60N4O6S2 | CNC[C@@]1(OC2=CC3=CC(=C2O)N/C(NC)=N\CSSC[C@@H]2CCC[C@]2(CC2=CC=C(O)C(OC)=C2)C(=O)/C=C/[C@H](C(C)C)C3)CC[C@@H](CCOC)C1 |
C10H17BrO3 | CC1(C)O[C@@H]([C@@](C)(O)/C=C/Br)C[C@@H]1O |
C30H46O4 | C[C@H]1C(=O)CC(=O)[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C(=O)O |
C31H39NO7 | COC1=CC=C2C=C1C1=CC(=CC=C1OC)[C@H]1CC(OC(C)=O)C(OC(C)=O)C3CCCC(C[C@H](O)CC2)N31 |
C26H29N3O4 | C=CC(C)(C)[C@@]12C[C@](O)(C(=O)NC3=CC=CC=C3C)N(C=O)[C@@H]1N(C(C)=O)C1=CC=CC=C12 |
C25H35NO4 | COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@H](CC[C@@]52COC(C)=O)[C@@H]63)CC[C@@H]41 |
C19H24O7 | CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@@H]14 |
C41H30O26 | O=C(OC1O[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](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
C12H24NO2.BrH | OCC[N+]12CCCC[C@@H]1[C@H](CO)CCC2.[Br-] |
C26H24N2O4 | CCOC1=CC=C2OC(C3=CC=CC=C3)=C(C(=O)NC3=CC=C(N(C)C(C)=O)C=C3)C2=C1 |
C30H50O3 | CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C |
C6H13NO3 | C[C@@H]([C@H](C)O)[C@@H](N)C(=O)O |
C27H30O14 | COC1=CC(O)=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](CO[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1 |
C19H18O11 | O=C1C2=CC(O)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C2OC2=CC(O)=CC(O)=C12 |
C21H20O5 | CCOC(=O)[C@H](C)OC1=CC(C)=CC2=C1C(C1=CC=CC=C1)=CC(=O)O2 |
C16H33N3O9 | CCCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]([C@@H](N)[C@@H](O)CO)[C@@H](O)CN)O[C@H]1CO |
C20H32O3 | C=C[C@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1O |
C31H48O4 | CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](O)C[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@]3(C)C1 |
C38H40O19 | COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O |
C28H40O9 | C=C1CC2OC([C@@H]3[C@@H](C(C)(C)OC(C)=O)[C@H](OC(C)=O)C=C(C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O |
C21H32O5 | CC[C@H]1C=C[C@@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@H]2C)O[C@@H]1C |
C5H11O8P | O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O |
C65H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C30H46O5 | C=C(/C=C/C=C(\CO)CCC=C(C)C)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@H]1O |
C5H9ClO | CC[C@@H](C)C(=O)Cl |
C53H102O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCC(C)C |
C50H78O24 | CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H]([C@H]6COC(=O)C6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C20H32O2 | C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 |
C46H88O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C |
C30H50O2 | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C25H35NO10 | CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN2)[C@@]2(O)[C@@]3(CO)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C |
C29H19BrO10 | COC1=CC2=C(OC(=O)C3=CC4=C(C=C3Br)OCO4)C3=C(C(=O)OC3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC |
C50H77NO12 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@H]2CC[C@H](O)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C |
C15H20O8 | COC1=CC=C(C(C)=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 |
C27H38N4O4 | CNC[C@H]1CC=[N+](C(=N)NC)[C@@H]2CC[C@]34CCCCC(=O)[C@]5(O)C[C@@]36C(=C5C(=O)[O-])CC(CC4)C126 |
C13H20O2 | CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)CC(=O)C=C12 |
C20H34O2 | C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO |
C28H34N4O7 | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C20H18O4 | COC(=O)[C@@H]1[C@H]2C3=CC=CC=C3[C@H](C3=CC=CC=C32)[C@H]1C(=O)OC |
C18H18O7 | CCC[C@H]1O[C@H](CC(=O)O)C[C@@]23OC12C(=O)C1=CC(O)=CC=C1C3=O |
C16H20Br2O2 | CC1(C)[C@@H](Br)CC[C@]2(C)OC3=CC(Br)=C(O)C=C3C[C@@H]12 |
C41H56N2O11 | CCOC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C)C(C)C |
C60H116O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C23H26O11 | COC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2)C(O)=C1OC |
C32H46O6 | C=C(C)CCC(CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)O)=C2O[C@H](C)[C@@H](C)C(=O)C2=C1O)C(=C)C |
C43H56O17 | C[C@@H]1O[C@H](O[C@H]2CC[C@H](O[C@@H]3C[C@@H](C4=CC=C5C(=O)C6=C(C=C[C@]7(O)C[C@@](C)(O)CC(=O)[C@]67O[C@H]6CC[C@H](O)[C@@H](C)O6)C(=O)C5=C4O)O[C@@H](C)[C@@H]3O)O[C@H]2C)C[C@H](O)[C@H]1O |
C21H26O6 | COC(=O)[C@H]1CC(=O)C[C@H]2[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3CC[C@]21C |
C23H30N4O3 | CC[C@H]1CN(C(=O)NC2=CC=CC(OC)=C2)CC[C@H]1CC(=O)NCC1=CC=CN=C1 |
C16H25ClO5 | CCC[C@@H](O)C[C@H]1C[C@H]2O[C@H]2[C@H]2O[C@H]2[C@H](Cl)C(C)(C)C(=O)O1 |
C14H8Cl2O5 | CC1=C(Cl)C(O)=CC2=C1C(=O)C1=C(O)C(Cl)=C(O)C=C1O2 |
C34H44N4 | CC(C)=C[C@H]1C[C@](C)(/C=C/C2=C(CCN(C)C)C3=CC=CC=C3N2)N2C1=C(CCN(C)C)C1=CC=CC=C12 |
C33H45N3O8 | CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1 |
C21H32N4O2 | CN1C[C@H](NC2CCC2)CCC[C@@H](C(=O)N(C)CC2=CC=CN=C2)CC1=O |
C15H26O3 | CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O |
C22H28N4O5 | CC1=CC(C(=O)NC2=CC=C([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)C=C2)=NN1C |
C21H28O2 | C/C(=C\CCC1=COC=C1)C/C=C/[C@H](C)CCCC1=COC=C1 |
C43H50N2O20 | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)C1=CN(C)C(=O)C=C1)[C@@H]2OC(C)=O)[C@]4(C)O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.