formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C53H102O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C16H20O6 | CC(=O)C[C@@H]1O[C@@H](C)[C@H](C)C2=C(C)C(O)=C(C(=O)O)C(O)=C21 |
C9H7NO | O=CC1=CC=CC2=C1NC=C2 |
C24H30N2OS | CCSC1=NC2=C(C(=O)N1C1CCCCC1)C1(CCCC1)CC1=CC=CC=C12 |
C29H46O3 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C |
C19H31NO | CC(C)(CCN[C@H]1CCOC(C)(C)C1)CC1=CC=CC=C1 |
C21H20O7 | CCOC(=O)COC1=CC=C2C(=O)C(OC3=CC=C(OC)C=C3)=C(C)OC2=C1 |
C20H26O7 | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)CC(=O)[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12 |
C45H50O15 | C=C1[C@@H](OC(=O)/C=C/C2=CC=CC=C2)C[C@H](COC(C)=O)[C@@]2(COC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12 |
C3H7NO4S | N[C@@H](C[S@](=O)O)C(=O)O |
C60H64O10 | COCCC1=C(CO)C2=CC=C3O[C@@](C)(CCCC4=CC=CC=C4)[C@H]4OC(=O)/C(=C(/C)CO)CCC5=CC=C(C=C5)[C@@H]5CC[C@@H](C6=CC=CC(CC7=CC=CC=C7)=C6)C[C@@H]5CC(=O)O[C@@H]4C3=C2OC1=O |
C40H46O13 | C=C(C)[C@@]1(O)[C@@H]2OC3(C4=CC=CC=C4)O[C@H]1[C@@H](C)[C@@]1(O3)[C@H]2[C@H](OC(C)=O)[C@@](C)(OC(=O)C2=CC=CC=C2)[C@@H](OC(C)=O)[C@@]2(O)[C@H]1C[C@H](C)[C@@H]2OC(C)=O |
C16H16O4 | COC(=O)C1=CC=CC=C1C1=CC=C(OC)C=C1OC |
C27H44O2 | CC(C)CCC[C@@H](C)[C@H]1C(=O)C=C2[C@@H]3CC[C@H]4C(CO)CC[C@]4(C)[C@H]3CC[C@@]21C |
C25H39NO7 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)(C(=O)[C@H]23)[C@@H]14 |
C23H22O6 | CC(=O)O[C@@H]1[C@@H]2C3=C(C=CC4=C3O[C@H](C3=CC=CC=C3)CC4=O)O[C@@H]2OC1(C)C |
C20H21NO5 | COC1=CC=C2C(=C1OC)C[C@H]1C3=C(C=C4OCOC4=C23)CC[N@@+]1(C)[O-] |
C13H12N6O4S | CC(=O)NN1C(=O)[C@@H](/N=N/C2=CC=C([N+](=O)[O-])C=C2)C(C)=NC1=S |
C13H12O2S | COC1=C(C2=CC=C(C(C)=O)C=C2)SC=C1 |
C20H30O4 | C[C@@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=COC=C1 |
C31H46N2O8S2 | C/C(=C\C(=O)OCCCCCCCC(=O)NC1=C2SSC=C2N=C1O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)C(C)C)[C@@H](O)[C@H]1O |
C25H36O9 | CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@H]2C[C@H]3C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@@H]2[C@]12COC3(O)[C@H](O)[C@@H]2C |
C18H28N2O3 | CCCN1CC[C@@](C)(O)[C@@H](NC(=O)COC)[C@@H]1C1=CC=CC=C1 |
C24H28O8 | COC1=CC=C(C[C@H]2C(=O)OC[C@@H]2[C@@H](OC(C)=O)C2=CC=C(OC)C(OC)=C2)C=C1OC |
C9H11NO2 | CC(=O)C[C@H](O)C1=CC=CC=N1 |
C19H30O | C[C@@]12CCC=C1[C@@H]1CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 |
C35H52O14 | C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C16H21N3O2 | CCC1(CC)C(=O)N=C(O)N/C1=N\[C@H](C)C1=CC=CC=C1 |
C12H21N3O6 | N[C@@H](C[C@H](NCCCN1CC[C@@H]1C(=O)O)C(=O)O)C(=O)O |
C21H29N5O3 | COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN1C=C(C2=CC=C(OC)C=C2)N=N1 |
C17H28N4O3 | CC(=O)N1CCC(NC2(CC3=NOC(CN(C)C)=C3)COC2)CC1 |
C26H32O11 | COC1=CC([C@H]2OC3=C(OC)C=C(C4(O)CC4)C=C3[C@@H]2CO)=CC=C1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C51H70N10O12 | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)NC1=O |
C9H15N3O2 | CNCC(=O)C1=NN=C(C(C)(C)C)O1 |
C21H29NO2S | OCCN(CCO)CCCCC1=CC=C(CSC2=CC=CC=C2)C=C1 |
C9H11N | C[C@H]1CCC2=CC=NC=C21 |
C27H38O3 | CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@H]3CC=CC[C@]32C(C)=O)C1 |
C51H94O6 | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C15H23N3O2 | C#C[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 |
C24H36O9 | C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@]1(O)O[C@H](CC[C@H]1C)[C@](C)(O)[C@@H]2OC(=O)C(C)C |
C31H42O14 | CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](O)([C@@]2(C)CO2)[C@H]2CC(=O)O[C@]2(C)[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@]12[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O |
C25H34O9 | OC[C@H]1O[C@@H](O[C@@H](CCC2=CC=C(O)C=C2)C[C@H](O)CCC2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O |
C15H26O2 | C=C1CC[C@@H](O)[C@](C)(O)CC[C@@H]2[C@@H]1CC2(C)C |
C22H21ClN2OS | O=C1C(C2=CC=C(Cl)C=C2)=CC=C2[C@@H]3C[C@@H](CN(CC4=CC=CS4)C3)CN21 |
C17H14O7 | COC1=CC2=C(C(=O)C3=CC=C(CO)C(O)=C3C2=O)C(OC)=C1O |
C63H102O31 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)[C@@H]8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)... |
C14H18O4 | C[C@@H]1CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 |
C29H47N3O4 | C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)C[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@H]1C |
C16H25NS | C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@H](C)[C@@H]2[C@H]1N=C=S |
C41H58O10 | COC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@H]3[C@H](C)[C@@H](OC(=O)/C=C4\CC[C@H]5[C@@H]([C@@H](O)C(=O)[C@@H]6[C@]5(C)CCC[C@]6(C)C(=O)OC)[C@H]4C)CC[C@]23C)[C@H]1C |
C30H48O5 | C[C@@H]1CC([C@@H](O)C(C)(C)O)OC2C[C@@]3(C)C(=C21)C[C@H](O)C1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@@]13C |
C53H84O21 | C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=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]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO |
C14H18O5 | COC1=C(C)C(O)=C(C=O)C(O)=C1C(=O)CC(C)C |
C13H13ClN2O2S | O=C1[C@@H]2CSCN2C(=O)CN1CC1=CC=CC=C1Cl |
C108H164N24O32S2 | C=C1NC(=O)[C@H](N(C)C)CSC[C@H](C(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@H](CC2=CC=C(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)C=C2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)CN[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]2C(=O)N[C@H](C)... |
C31H38O11 | COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC3=C(C)C4=CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)[C@@H](OC(C)=O)[C@]3(O)[C@@]21C |
C21H32N2O3 | COC1=CC(C2N3C[C@]4(C(C)C)CN2C[C@](C(C)C)(C3)C4O)=CC=C1O |
C19H31N5O | C=CCN(C)C(=O)[C@H]1C[N@]2CC[C@H]1C[C@@H]2CN1C=C(C(C)(C)C)N=N1 |
C24H24O10 | O=C1C(C2=CC=C3OCCOC3=C2)=COC2=CC(OC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12 |
C17H24O6 | CC(=O)OC[C@]12[C@H](O)CC(C)=C[C@H]1OC1[C@H](O)C[C@@]2(C)C12CO2 |
C22H21N5O4 | CC(=O)NC1=CC=C(OCC2=NOC(C(=O)NCCC3=CNC4=CC=CC=C34)=N2)C=C1 |
C17H21ClN4O3 | CC(C)NC(=O)N[C@H]1CCN2C(=O)N(C3=CC=C(Cl)C=C3)C(=O)[C@@H]2C1 |
C51H98O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C32H46O9 | C=C1[C@H]2[C@@H]([C@@H]([C@@H](C)OC)C(=O)[C@H]2OC(=O)C(C)CC)[C@H]([C@@]2(C)CO2)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)/C=C(\C)CC |
C15H14O6 | C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4O[C@@H]4OC=C4C(=O)O[C@@H]([C@H]12)[C@H]43 |
C40H57NO5 | CNCC1=CC(O)=CC([C@]23CC[C@@H]4C[C@@]5(C)[C@H](CCC6=C([C@H](C)C[C@@H](O)[C@H]7OC7(C)C)C(=O)C[C@@]65C)[C@](C)(C2)[C@@H]4C(C)(C)C3=O)=C1 |
C30H31NO8S2 | COC1=CC=C2C[C@H]3N(C)CC[C@]45C2=C1O[C@H]4[C@@]1(OC)C=C[C@@]35[C@@H]2[C@@H]1C(OS(=O)(=O)C1=CC=C(C)C=C1)=CS2(=O)=O |
C25H37NO4 | CC1=C[C@@H]2[C@@H]3[C@H](CC(=O)[C@]24C(O)=N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@H]1C[C@@H](CO)C[C@]3(C)O1 |
C15H16O6 | COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)[C@H](O)[C@H]2O |
C12H18N6O6S | CCNS(=O)(=O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O |
C26H39N3O2 | COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCC1=CN(C)C2=CC=CC=C12 |
C50H88O3 | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C(OC(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 |
C35H28O17 | O=C1C=CC2=CC=C(O)C(O)=C2OC2=CC=C(C=C2O)[C@@H]2C3=CC(O)=C(O)C=C3C=C(C(=O)O[C@@H]3C=C(C(=O)O)O[C@H](C(O)CO)[C@H]3O1)[C@H]2C(=O)O |
C13H8O7 | O=C1C2=CC(O)=CC=C2OC2=C(O)C(O)=C(O)C(O)=C12 |
C43H48N4O8 | COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C(=O)[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[N@+]6([O-])CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@]58O)[C@H]76)[C@@H]4OCC[C@]4(C1)[C@H]23 |
C7H14O | C[C@H]1CC[C@H](O)CC1 |
C16H14O5 | COC1=CC=C2C(=C1)O[C@H]1C3=CC=C(O)C=C3OC[C@@]21O |
C24H27ClO8 | C=C1[C@@H](OC(C)=O)C/C=C\C2=C(C)/C(=C\[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@](C)(OC(C)=O)C2=O |
C17H24O7 | CC(=O)O[C@H]1C[C@@]2(C)[C@@]3(CO)[C@H](C=C(C)[C@@H](O)[C@H]3O)O[C@@H]1[C@]21CO1 |
C26H38O6 | C=C1CCC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O |
C48H56O27 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/C5=CC=C(O)C=C5)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C32H38N2O6 | C/C(C=O)=C\C(C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@]21C(=O)CCC(=O)O |
C41H77NO10 | CCCCCCCCCCCCOC[C@@H](CO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O[C@@H](C)C(=O)O)[C@H]1NC(C)=O)OCCCCCCCCCCCC |
C40H63N5O7 | CNC(=N)NC[C@@]1([C@H](C)O)C#C[C@H]2CCC[C@]3(CNC4CCCCC4)C[C@H](CCN3)OC3=C(O)C=C(CO)C(=C3)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 |
C24H26O7 | CCOC(=O)C1=C(C(C)(C)C)OC2=CC=C(OC(=O)C3=CC=C(OC)C(OC)=C3)C=C12 |
C44H48N4O5 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C2OC#CC3(CCCC3)[C@@H]3C#C[C@@H](O)C4=CC=C5C(=C4CC4=CNC6=CN(C=C46)C3OC2=C1)C=CN[C@@H]5N |
C26H30O5 | CO[C@H](C=C(C)C)C/C(C)=C/CC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O |
C55H106O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
C27H24N2O5 | CC1(C)CCC2=C(C=C(OCC(=O)NC3=CC=CN=C3)C3=C2OC(=O)C=C3C2=CC=CC=C2)O1 |
C36H45BrN4O7 | C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)/N=C(/O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)/N=C(\O)[C@@H](C)C1O |
C15H19NO4S2 | CCSC(=S)N1CCC2=CC(O)=C(OC)C=C2[C@@]1(C)C(=O)O |
C23H25ClN2O4 | CC1=C(C2=CC=C(Cl)C=C2)C(=O)C2=CC=C(O)C(CN3CCN(CCO)CC3)=C2O1 |
C32H32N2O6 | CCOC1=CC=CC=C1N1C(=O)[C@@H]2[C@@H]3C=C4CCCC[C@@]4([C@@H]2C1=O)[C@H]1C(=O)N(C2=CC=CC=C2OCC)C(=O)[C@H]31 |
C29H32O17 | CC(=O)O[C@H]1[C@H](O)[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1O |
C71H64O29 | CC(=O)OC1=CC=C([C@H]2OC3=C([C@H]4C5=C(OC(C)=O)C=C(OC(C)=O)C([C@H]6C7=C(OC(C)=O)C=C(OC(C)=O)C=C7O[C@H](C7=CC=C(OC(C)=O)C=C7)[C@H]6OC(C)=O)=C5O[C@H](C5=CC=C(OC(C)=O)C=C5)[C@H]4OC(C)=O)C(OC(C)=O)=CC(OC(C)=O)=C3[C@H](OC(C)=O)[C@@H]2OC(C)=O)C=C1 |
C24H26N2O7S2 | CS[C@]12CC3=CC=C[C@@H](OC(C)=O)[C@@H]3N1C(=O)[C@@]1(SC)CC3=COC=C[C@@H](OC(C)=O)[C@@H]3N1C2=O |
C15H22O | C[C@@H]1CCC[C@]2(C)C3=C(C=CO3)CC[C@]12C |
C41H46O13 | CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(=O)C5=CC=CC=C5)[C@@]2(O)C[C@@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)C4=O |
C27H36O2 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]3CC[C@@](O)(C#CC4=CC=CC=C4)[C@]3(C)CC[C@@H]12 |
C22H18N2O5 | C=C1C2=CC3=C(C=C2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)C4=CC=CC=C4[C@]21O)OCO3 |
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