formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C23H23N3O4 | CC1=CC(=O)OC2=CC(OCC(=O)NCC3=NC4=CC=CC=C4N3C(C)C)=CC=C12 |
C36H48O18 | CCCCO[C@H]1C=C(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(=O)/C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC=C(C(=O)OC)[C@H]21 |
C21H34N2O | CCCCCCCCCCCC(=O)N1CCC[C@H]1C1=CC=CN=C1 |
C9H11NO2S5 | COC1=CC(CCN)=C2SSSSSC2=C1O |
C25H33N3O2 | COC1=CC=C(CN2CC3(CN(CCC4=CC=CC=C4)C[C@@H]4C[C@@H](O)CN43)C2)C=C1 |
C21H34O2 | C=CCCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@@H](O)CC |
C17H26O2 | CC(=O)OCC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@]21C |
C35H30N4O4 | COC1=CC=C(CNC(=O)C2=CC=CC=C2N2C(=O)[C@@H]3CC4=C(NC5=CC=CC=C45)C(C4=CC=C(C)C=C4)N3C2=O)C=C1 |
C29H25Cl2N3O2 | C[C@]12C(=O)N(CCC3=CC=C(Cl)C=C3)CC(=O)N1CC(C1=CC=C(Cl)C=C1)C1=C2NC2=CC=CC=C12 |
C27H36N2O4 | CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(O)=C(O)C=C21 |
C28H36O12 | COC1=CC=C(/C=C/C2=CC(OC)=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1 |
C31H45NO8 | CC(C)=CCC1=CC(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C)=CC(CC=C(C)C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C27H35NO8 | COC(=O)CC1=C(C)C2=C(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)C=C(C)C=C2OC1=O |
C23H30O9 | C=C(C)C(=O)O[C@@H]1[C@H]2C(=C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]2(C)[C@@H]1[C@](C)(O)CC[C@H]2OC(C)=O |
C15H20O2 | CC1=CC2=C(C=C1O)[C@@H](C)C(=O)C[C@H]2C(C)C |
C24H27NO6S | CCCC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(C)=C(C)C(=O)OC2=C1 |
C21H20O12 | C[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C(O)=C4)OC3=C2O)[C@H](O)[C@H](O)[C@H]1O |
C23H21N3O3S | CN1C(O)=C(C(=O)C[C@@H](NC2=CC=CC(N)=C2)C2=CC=CS2)C(=O)C2=CC=CC=C21 |
C47H78NO8P | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCCCCC |
C55H88O27 | C[C@@H]1C[C@H](O)[C@@]2(OC1=O)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[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 |
C15H21NO6S | OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NO)[C@H](O)[C@@H](O)[C@@H]1O |
C15H12O6 | COC1=CC=C(C(=O)O)C=C1OC1=CC(C=O)=CC=C1O |
C15H11I4NO4 | N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O |
C20H16BrN3O | O=C(C1=CC2=CC=CC=C2N1)N1CCC2=C(C1)C1=CC=CC(Br)=C1N2 |
C20H19N3O | CN1C=CC2=CC(C(=O)NCCC3=CNC4=CC=CC=C34)=CC=C21 |
C17H30O4 | CCCCCCCCCC[C@@]1(O)C(=O)C=C(OC)[C@@H]1CO |
C30H26O11 | OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)C[C@@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C2 |
C21H21NO5 | COC1=CC=C(CNC(=O)CCC2=C(C)C3=CC=C(O)C=C3OC2=O)C=C1 |
C20H28O | CC(C)C1=CC2=C(C=C1O)C1=CCCCC(C)(C)[C@@H]1CC2 |
C63H122O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C23H26ClN3O3 | COC1=CC=C(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](C3=CC(Cl)=CC=C3O)C2)C=C1 |
C14H12O3 | CC(C)C1=CC2=CC3=C(C=C2O1)OC(=O)C=C3 |
C24H34O5S | C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@](O)(C(=O)CSCCC(=O)O)C2 |
C30H22O11 | O=C1OC2=CC(O)=C3C[C@@H](O)[C@@H](C4=CC=C(O)C=C4)OC3=C2[C@@]12C1=C(O)C=C(O)C=C1O[C@@H]2C1=CC=C(O)C(O)=C1 |
C28H22O7 | CCOC(=O)COC1=CC2=C(C=C1C1=CC=CC=C1)OC(=O)C=C2C1=CC2=CC=CC(OC)=C2O1 |
C53H102O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C19H31NO4 | CC[C@H](CO)NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 |
C19H18N2O3 | CN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C1=C\C1=CC=C(O)C=C1 |
C29H35N5O | CCC(CC)C1=CC([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2=CC=CC=C2)=NC(C2=CC=NC=C2)=N1 |
C20H23ClN2O4 | O=C(C[C@@H]1O[C@H](CNCC2=CC=CC(Cl)=C2)[C@@H](O)[C@H]1O)NC1=CC=CC=C1 |
C18H32N | CCCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 |
C68H132O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C47H76O17 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@]3(C)C(O)CCC4(C)C5CC=C6C7CC(C)(C)CCC7(C(=O)O)CC[C@@]6(C)C5(C)CCC43)O[C@H](CO)[C@H]2O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O |
C29H56O5 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC |
C51H79N11O15 | CCC(C)CCCCCCCCCCC1/N=C(\O)[C@H]([C@@H](C)O)/N=C(\O)C(CC(N)=O)/N=C(\O)C2CCCN2C(=O)C(CCC(=O)O)/N=C(/O)C(CC(N)=O)/N=C(\O)C(CC2=CC=C(O)C=C2)/N=C(\O)C(CC(N)=O)/N=C/1O |
C15H20 | C=C1CC[C@H](C(C)C)C2=CC(C)=CC=C12 |
C18H24O12 | CC1=C(O[C@@H]2O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)C=CO1 |
C26H29NO5 | COC1=CC=C(N2C(=O)C3=CC=C(C(=O)O[C@@H]4C[C@H](C)CC[C@@H]4C(C)C)C=C3C2=O)C=C1 |
C29H36O3 | CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4CC[C@@](O)(C#CC5=CC=CC=C5)[C@@]4(C)CC[C@@H]32)C1 |
C13H15Br3N2O5 | COC(=O)CCCNC(=O)NCC1=C(Br)C(O)=C(O)C(Br)=C1Br |
C39H32O15 | O=C1C[C@@H](C2=CC=C(O)C(O)=C2)C2=C(C=C(O)C3=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]3C2=C(O)C=C(O)C3=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H](O)C3)O1 |
C47H76O16 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O[C@H]3CC[C@@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]6(C)[C@@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O |
C10H6ClNOS | O=CC1=C(Cl)N=C(C2=CC=CC=C2)S1 |
C25H42O4 | CC(C)CCC[C@H](C)[C@@]1(O)CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)[C@@H](C=O)CC[C@H]21 |
C41H51NO18 | C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O |
C36H60O8 | C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C |
C36H38N2O6 | COC1=CC2=C3C=C1OC1=C(O)C(OC)=CC4=C1[C@@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@H]3N(C)CC2)N(C)CC4 |
C24H42O3 | CCCCCCCC/C=C\CCCCCCC[C@H](O)C[C@H]1CC=CC(=O)O1 |
C21H28O8 | C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]2(C)C=C[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C34H41N3O5 | CCOC1=CC=CC=C1CN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=C(C(C)C)C=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C21H32N6O4 | COCC(=O)N[C@H]1CN(CC2=CC=CN=C2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O |
C20H28O3 | C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)C2=CC(C)=C(O)C=C2[C@H]1C |
C18H20O5 | CC1=CC(=O)[C@@]2(C)C1=CC(=O)[C@]1(C)C2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C |
C36H57N5O7 | CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O1 |
C28H41NO7 | C[C@H](CCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CNC3=CC=CC=C23)C[C@H]1O |
C33H59NO2 | C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCCCCCCCCCCCCCCCCC)[C@@H]3C[C@H]12 |
C22H27NO7 | CNCC[C@@]1(C(=O)O[C@@H]2CC3=C(C=C4OC(C)=CC(=O)C4=C3O)OC2(C)C)O[C@@H]1C |
C21H35NO | CCCCCCCCC[C@@H]1C[C@H](O)[C@H](CC2=CC=CC=C2)N1C |
C48H78O17 | CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O |
C40H46O14 | COC1=CC([C@H]2OC[C@](O)(CC3=CC(OC)=C(O)C(C4=CC(C[C@@]5(O)CO[C@@H](C6=CC=C(O)C(OC)=C6)[C@@H]5CO)=CC(OC)=C4O)=C3)[C@H]2CO)=CC=C1O |
C26H18BrNO3 | CC(=O)[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=C(Br)C=C3)C(=O)[C@@H]12 |
C34H56O8 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO |
C12H20O | C#C[C@@]1(O)C[C@H](C(C)C)CC[C@H]1C |
C20H33ClO | CC1(C)CCCC2(C)C3CCC4CC3(CC[C@H]12)C[C@]4(O)CCl |
C16H18O4 | COC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1OC |
C18H22O9 | CC(C)C1=CC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O1 |
C8H9NO2 | CC1=CC=C(C(=O)NO)C=C1 |
C43H82O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C17H20O4 | CC(=O)OCC1=CC=C[C@@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 |
C39H68O8 | CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@H](C[C@H](O)CCCCCCCCCC(=O)CCC2=C[C@@H](C)OC2=O)OC(C)=O)O1 |
C53H61N3O6S2 | CC1(C[C@@H]2CC[C@]34CSSCC5=C(C(N)N)C=C6C#CCC7=NC=CC7C(=O)C[C@H](C7=C(O)C=CC(=C7)CCOC7=C(O)C=CC(=C7)CCC(=O)/C=C\[C@]2(C[C@H]3O)C4)C6=C5)CCCC1 |
C17H22O4 | C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@H]1CC[C@@H](OC(C)=O)[C@@]21C |
C14H22O | C=C1CCCC(C)(C)[C@@H]1/C=C/C(=O)CC |
C34H41NO4 | CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]3CC[C@@]4(C(=C3CC3=CNC=C3)C(=O)O/C4=C\CCC3CCCCC3)[C@@H]21 |
C28H32O16 | COC1=CC(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@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C=C3O2)=CC=C1O |
C29H44O3 | CC1(C)CCC2=C(C1)[C@]1(C)CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)C1=CC2=O |
C20H24O10 | C=C1CO[C@@H]2OC3=CC=C(CCC(=O)O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3[C@H]12 |
C49H57NO10 | CCC[C@]1(O)[C@@H]2CCC(=O)[C@H](CC3=CC=CC(=C3)C[C@H](O)/C=C3/C[C@@H](C4=CC(CO)=CC(NC[C@H](C)O)=C4)C#C[C@H]4CC(=O)OC5=C4C=C(C[C@H]1OC3=O)C(O)=C5CC)C2 |
C28H48O | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C16H18O5 | CCCCC1=CC(=O)OC2=CC(O[C@H](C)C(=O)O)=CC=C12 |
C24H28N2O6S | COC1=CC2=C(C=C1OC)[C@H](C(=O)N1CCC3(CC1)OCCO3)[C@@H](C1=CC=CS1)N(C)C2=O |
C28H51NO9 | CCC/C=C(\C)CCC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)C(O)/C=C/CCCCCC |
C39H54O7 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/C6=CC=C(O)C(O)=C6)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 |
C13H15N3O3 | CNC(=O)C1=NC2=CC=CC=C2C(=O)N1CCOC |
C24H14BrNO4S | CC1=C(C2=NC3=CC=CC=C3S2)C(=O)C2=CC=C(OC(=O)C3=CC=CC=C3Br)C=C2O1 |
C19H26O4 | C[C@@H]1CC[C@@H]2[C@@H](C)C[C@H]3[C@@H]4C(C)(C)OC(=O)[C@]4(C)C(=O)[C@@]23C1=O |
C19H28O3 | C=C[C@H](C#CC#C[C@@H](O)CCCCCCCCC)OC(C)=O |
C26H30O11 | COC1=CC([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC=C3OCOC3=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C26H41NO6 | CCCCC[C@@H](OC(C)=O)C1([C@H](CCC2=CC=C(O)C(OC)=C2)OC(=O)CNC)CCCC1 |
C6H9NO4 | O=C(O)[C@@H]1CN[C@@H](C(=O)O)C1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.