formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C29H42O5 | CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@@]3(CCC[C@@](C)(C4CCCCC4)[C@H]13)[C@@]2(O)CCC1=CC(=O)OC1 |
C13H18O4 | CC(=O)C1=C[C@@]2(O)[C@]3(C)CO[C@@]2(C)C[C@@]1(O)C3 |
C30H38O6 | C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C/[C@@H]2OC(=O)[C@]3(CCC=C(CCC=C(C)C)C3)[C@H]21 |
C20H25NO4 | CCOC1=CC2=C(C=C1OCC)[C@@H](C1=C(O)C=CC=C1OC)NCC2 |
C11H17NO7 | N#C/C(=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO |
C29H44O5 | CC1=C[C@@]2(C)[C@@H](/C(C)=C/[C@]3(C)O[C@H](C)[C@@]4(C)O[C@H]43)[C@](C)([C@@H](O)[C@@H](C)C(=O)C(C)C)[C@H]2[C@]2(C)O[C@H]12 |
C20H20N2O8S2 | COC1=CC=C([C@@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2N=C4O)C(O)=C1OC |
C40H58O6 | C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/C6=CC=C(O)C(OC)=C6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 |
C17H22N2O5 | COC1=C2CN(C)CCC2=C(NC(=O)[C@@H]2CCCO2)C2=C1OCO2 |
C10H16O | CC(C)=C[C@@H]1CC(C)=CCO1 |
C15H18O4 | C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@]1(O)[C@H]1O[C@@]21C |
C45H78O5 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC |
C16H12O7 | O=C1C2=C(O)C=C(O)C=C2O[C@@H]2COC3=C(O)C=CC=C3[C@]12O |
C26H30O5 | C=C(C)[C@H](CC=C(C)C)CC1=C(O)C=CC2=C1O[C@H](C1=CC=C(O)C=C1OC)CC2=O |
C12H19NO2 | CCCC(=O)[C@H]1C(=N)CC(C)(C)CC1=O |
C59H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C16H18N3S | CN(C)C1=CC=C2N=C3C=CC(=[N+](C)C)C=C3SC2=C1 |
C39H74NO8P | CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC |
C34H24O22 | O=C1OC[C@@H](O)[C@H]([C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)O[C@H]2[C@@H]4O)OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
C33H42O14 | C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C(=O)OC)CO[C@@H]3[C@H]2[C@]12CO[C@@H](O)[C@H]2[C@@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@@]21O)[C@H]3O |
C34H68N2O9 | C[C@@H](N)[C@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](N)CO |
C22H27N5O4 | C=CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2=CC=C(N(C)C)C=C2)=N1 |
C20H20NO3 | COC1=CC=C2C(=C1)CC[N+]1=CC3=C(OC)C(OC)=CC=C3C=C21 |
C24H39N3O3 | CN(C(=O)C[C@@H]1CN(CC2CCCC2)[C@@H]2CO[C@@H](CC(=O)N(C)C3CC3)[C@H]12)C1CC1 |
C40H68O15 | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](OC[C@@H](/C=C/[C@@H](C)[C@H]3[C@@H](O)[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)[C@H](O)[C@@H]5[C@@H](O)C[C@]34O)C(C)C)[C@H](O)[C@H]2OC)OC[C@H]1O |
C45H72NO8P | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN |
C20H20O5 | C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3C(=C)C[C@@H](OC(=O)C3=COC=C3)[C@@H]12 |
C15H22O3 | C=C1C(=O)O[C@@H]2C[C@@](C)(CCCC(C)=O)CC[C@H]12 |
C44H51N3O12 | CC1=CC(=O)C2=CC3=C(O[C@](C)(CC[C@@H]4CNC(=O)C45CCCCC5)[C@H](OOC[C@@](O)(CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H](O)CO)C3)C([N+]3=CC4=NC=CC4=C3)=C2O1 |
C31H38O17 | CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC2=CC=CC=C2C(C)=O)O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O |
C21H20O9 | O=C1C=C(C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(O)=C2)OC2=CC=CC=C12 |
C23H34O7 | CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(C(C)=C[C@@H](C)[C@@H](C(C)O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O |
C15H14O7 | OC1=CC(O)=C2C(=C1)O[C@@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2O |
C42H80O6 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C12H11NO2 | CC1=CC=C(C)C(N2C(=O)C=CC2=O)=C1 |
C18H20ClN3O7 | CC1=C(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)OC2=CC(O)=C(Cl)C=C12 |
C24H26O11 | COC1=CC(/C=C/C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O |
C21H27NO6 | CCCC1=CC(=O)OC2=CC(C)=CC(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)=C12 |
C15H15NO2 | N[C@H](CC1=CC=C(C2=CC=CC=C2)C=C1)C(=O)O |
C70H82N2O11S2 | CN[C@@H]1CSSC[C@@H]2C3=CC(O)=CC=C3[C@]34[C@H](CC[C@@]35[C@@H]3O[C@H]6[C@H](C(=O)OC7=C(CO)NC8=CC=C9C=C%10C=CC=CC%10=CC9=C78)O[C@@]7(O)[C@@H](O)[C@@]8(C[C@@H]([C@@H]3C[C@@H]1[C@@H]5O)[C@@]67O)C1(CCCC1)CC[C@@]81CC[C@]3(CC[C@@H](C=O)C3)C1)C[C@H]1CC[C@@H]2[C@H]14 |
C37H66O8 | CCCCCC[C@@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@@H](O)CC[C@@H](O)[C@H]2CC[C@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1 |
C21H20NO | CC1=CC=C(C)[N+](CC(=O)C2=CC=C(C3=CC=CC=C3)C=C2)=C1 |
C22H32O5 | C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCC1=C[C@@H](OC)OC1=O |
C6H12NO3S | C/C=C\[S@H+]([O-])C[C@H](N)C(=O)O |
C35H34O6 | COC1=CC(O)=C([C@@H](/C=C/C[C@@H](O)CCC2=CC=CC=C2)C2=CC=C(O)C=C2)C(O)=C1C(=O)/C=C/C1=CC=CC=C1 |
C26H34O10 | COC1=CC([C@@H]2OC3=C(OC)C=C(CCCO)C=C3[C@H]2CO)=CC=C1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O |
C24H21NO3 | CN(CC1=CC=CC=C1)CC1=C(O)C=CC2=C1OC=C(C1=CC=CC=C1)C2=O |
C30H42O11 | CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]3(O)[C@H](/C=C(/C)[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C |
C27H30O11 | COC1=CC=C(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C=C1O |
C24H29NO5 | COC1=C2OCOC2=CC2=C1[C@H](CC(=O)CC1=CC=C(OC(C)C)C=C1)N(C)CC2 |
C19H27NO7 | CC(C)(O)[C@@H](O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12 |
C25H35NO4 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CC4=CC=CO4)C[C@@H]4CCCO4)[C@H]3C=C12 |
C60H48O29 | C[C@H]1C2=C(O)C=C(O)C([C@H]3C4=C(O)C=C(O)C([C@H]5C6=C(O)C=C(O)C=C6O[C@H](C6=CC(O)=C(O)C(O)=C6)[C@@H]5OC(=O)C5=CC(O)=C(O)C(O)=C5)=C4O[C@H](C4=CC(O)=C(O)C(O)=C4)[C@@H]3O)=C2O[C@H](C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
C20H28N2O3 | C#CCOC1=CC=C(C(=O)N[C@@H]2CN(CC(C)C)CCC[C@H]2O)C=C1 |
C16H32O2 | CCCCCCCCCCCC[C@@H](C)C(=O)OC |
C16H26N4O5 | NC(=O)CNC(=O)C1=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1 |
C22H20N2O5.ClH | CC1=NC=C(CNC(C)C)C2=C1OC(C1=CC(=O)OC3=CC4=C(C=C13)OCO4)=C2.Cl |
C27H36O13 | COC1=CC([C@H](O)[C@H](CO)OC2=C(OC)C=C(/C=C/CO)C=C2OC)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O |
C22H24O12 | COC1=CC(O)=C2C(=O)[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C25H28N4O3 | CCOC1=CC=C(NC(=O)N2CCC3(CC2)NC2=CC(OC)=CC=C2N2C=CC=C23)C=C1 |
C45H65NO11 | COC[C@@H]1C[C@@]2(C)CC=C[C@]34C5=C[C@H]6CC[C@@H]7C[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]8CC[C@](C)([C@H]6[C@@]78C)[C@]5(CCC=O)C[C@H](CN[C@@H]23)[C@@]14C(=O)O |
C17H16O3 | COC1=CC=C2C(=C1)C=CC1=CC(OC)=CC(OC)=C12 |
C71H124O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C15H20O2 | CC(C)CC1=C[C@H](C)C[C@@H]1C(=O)C1=COC=C1 |
C31H38O11 | C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132 |
C32H39NO8 | COC(=O)C1=C2[C@]3([C@@H]4C[C@H]5C(CC[C@@H](C)N53)[C@@]2(O)C4)[C@H]2CC[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2[C@H]1C(=O)OC1=CC=CC=C1 |
C23H32O11 | COC(=O)[C@H]1[C@@H](CCO)C[C@H](O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C |
C17H26O4 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1 |
C21H20O7 | COC(=O)COC1=CC=C2C(C)=C(C3=CC=C(OC)C(OC)=C3)C(=O)OC2=C1 |
C28H34O11 | CC(=O)O[C@H]1C(C)(C)[C@@H]2CC(=O)OC[C@@]23[C@H]2CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)C[C@@]4(O)[C@@]24C[C@]1(O)[C@]3(O)O4 |
C23H23NO7 | CCOC(=O)C1=CC=C(OC2=COC3=CC(OC(=O)N(CC)CC)=CC=C3C2=O)C=C1 |
C21H20O7 | C[C@H]1O[C@@H](C2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=CC=C2)O3)C[C@@H](O)[C@H]1O |
C15H22O2 | C=CC1=C(C)[C@H]2C(=O)[C@@H](C(C)C)C[C@H]2[C@@H](C)O1 |
C89H172O17P2 | CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C27H19NO7S | CCOC(=O)C1=C(C2=NC3=CC=CC=C3S2)C(=O)C2=CC=C(OC(=O)C3=CC=CC=C3OC)C=C2O1 |
C21H30O6 | CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)C2=C1OC(C)(C)[C@H](O)C2 |
C22H29N3O4 | CNC(=N)N1C=C[C@@H]2CC[C@H]3[C@@]45C(=C(C(=O)O)[C@@]3(O)C=O)C[C@@H](CC[C@H]4C)[C@]25C1 |
C31H41N3O5 | CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)C=C1 |
C19H31NO2 | C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@H]5NC[C@H](O5)[C@@]43C)[C@@H]1CC[C@@H]2O |
C20H28O5 | C[C@]12C[C@H]([C@@H]3CCOC3)OC(=O)[C@@H]1CC[C@@]13COC(=O)[C@H]1CCC[C@H]23 |
C16H16O7 | CO[C@@H]1C2=CC=C(O)C(O)=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@@H]1O |
C15H20O4 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21 |
C55H96O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C33H45N3O5 | CCOC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CCCCCCC2)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)C=C1 |
C31H42O14 | CC(=O)O[C@H]1[C@@H](O)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(COC(=O)CC(C)C)\C=C/[C@H](OC(C)=O)[C@@]2(C)[C@H]1O)OC(=O)[C@@H]3C |
C15H15NO3 | COC1=C(C)[C@](C)(O)C2=C(C1=O)C1=CC=CC=C1N2 |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC |
C15H18O6 | COC1=CC(O)=C2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C[C@@H]3C2=C1 |
C26H21NO6 | CCOC(=O)[C@@H]1OC2=C(C(=O)OC3=CC=CC=C23)[C@H]1C1=CC2=CC=CC3=C2N(CCC3)C1=O |
C19H20N2O2 | N#CC1=CC=CC(CN2CCOC[C@H](OC3=CC=CC=C3)C2)=C1 |
C20H28O4 | C/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H]([C@@]3(C)CO3)C[C@]2(C)[C@H]1C |
C22H36O4 | C=C1CC[C@H]2[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]2(C)C[C@@H]1OC(C)=O |
C26H23N3O5 | CN1C(O)=C(C(=O)C[C@H](NC2=CC=CC=C2N)C2=CC=C3OCOC3=C2)C(=O)C2=CC=CC=C21 |
C15H26O3 | C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]12 |
C8H9ClO3 | COC1=C(O)C(O)=CC(C)=C1Cl |
C34H53NO4 | CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(CC1=CC=CC=C1)C1CCOC(C)(C)C1 |
C25H36O3 | CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(CO)=C\C[C@H]32)O1 |
C24H29N3O3 | CC(C)N1CCC2(CC1)N=C(C1=CC=C3OCOC3=C1)C[C@H](C1=CC=CC=C1O)N2 |
C18H17N5O4 | O=[N+]([O-])C1=CC=CC(C2=NOC([C@@H]3C[C@@H](O)CN3CC3=CC=CC=N3)=N2)=C1 |
C18H26N4O2 | CN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NC1=CC=CC=C1)N2C |
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