formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C27H34O9 | COC(=O)C[C@H]1C2(C)C[C@]3(O)O[C@@]4(CC(=O)[C@@H]2O)[C@@H]2CC(=O)O[C@H](C5=COC=C5)[C@]2(C)CC[C@@H]4[C@]13C |
C17H28O3 | C=C[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)(C)O)C[C@H]1C(=C)C |
C27H44O4 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C19H22O3 | COC1=CC=C([C@@H]2O[C@H](C3=CC=C(O)C=C3)[C@H](C)[C@H]2C)C=C1 |
C20H23N3O3 | COC1=CC=CC(CN2C[C@@H]3[C@H](O)C(=O)N(CC4=CC=CC=C4)[C@@H]3C2)=N1 |
C28H42O3 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3[C@H](O)C[C@]12C |
C31H49N3O5 | CCCCCC[C@@H](C)[C@H]1C/C(O)=N/[C@H](C(C)C)/C(O)=N/[C@@H](CC2=CC=CC=C2)/C(O)=N/[C@H]([C@H](C)CC)C(=O)O1 |
C18H36O2.K | CCCCCCCCCCCCCCCCCC(=O)[O-].[K+] |
C24H34N6O7 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N/C(=C\C1=CC=C(O)C=C1)C(=O)NCC(=O)NCC=O |
C9H13NO2 | C#CC1(OC(N)=O)CCCCC1 |
C30H24O12 | COC(=O)[C@]1(O)O[C@]2(C(=O)OC)C3=C(OC4=CC(C)=CC(O)=C4C3=O)[C@@H]3C4=C(C[C@H]1[C@@H]32)OC1=CC(C)=CC(O)=C1C4=O |
C25H36O5 | C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@]12C |
C14H10N4O2 | N#CC1=CC=CC=C1NC(=O)NC(=O)C1=CC=CN=C1 |
C8H16O | CC[C@@H]1CC[C@@H](CC)O1 |
C21H28O4 | C/C(C=O)=C\CC[C@@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 |
C28H34O9 | CC(=O)O[C@H]1C[C@@]2(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]32[C@]2(C)[C@H](O)C[C@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@@H]12 |
C27H33NO5 | CC(C)(O)[C@@H]1OC(=O)C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2CC4=C(NC5=CC=CC=C45)[C@@]23C)O1 |
C55H96O6 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC |
C12H10O4 | COC1=CC=CC2=CC(C(=O)O)=CC(O)=C12 |
C36H44O4 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CC5=CC=C(C(=O)C6=CC=CC=C6)C=C5)CC[C@]4(C)[C@H]3CC[C@]12C |
C29H34O11 | C=C1C(=O)O[C@H]2[C@H]3C(CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4OC(=O)CC4=CC=C(O)C=C4)=CCC3=C(C)C[C@H](O)[C@@H]12 |
C20H26N2O6S2 | C[C@@H]1CSC2=CC=C(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)C=C2NC1=O |
C17H18O3 | C=C(C)COC1=CC=C2C3=C(CCCC3)C(=O)OC2=C1 |
C46H77O10P | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO |
C18H16O6 | CC(=O)O[C@H]1C(=O)C2=C(C=C(O)C(C)=C2O)O[C@@H]1C1=CC=CC=C1 |
C40H62O8 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C |
C29H38N2O7 | C[C@H]1[C@H](OC(=O)CCC(=O)NCCC2=CNC3=CC=CC=C23)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3 |
C54H64O29 | COC1=CC(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)=CC=C1O |
C8H11NO | CNC1=CC=CC=C1CO |
C8H10O3 | COC1=CC=C(OC)C(O)=C1 |
C75H56O48 | O=C(OC[C@H]1O[C@H](O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H]1COC2=O)C1=CC(O)=C(O)C(O)=C1 |
C38H58O12 | C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C38H52N2O6 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)NC5=CC=C([N+](=O)[O-])C=C5)CC[C@@]4(C)CC[C@@]23C)C1(C)C |
C29H39NO10 | COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3[C@@H]3CN5CCC[C@]25C[C@@]1(OC)O3)OCO4 |
C14H14O5 | COC1=CC=C2C(OC)=CC(C(=O)O)=CC2=C1OC |
C10H16O4 | CC(C)[C@@H]1[C@H](O)C=C(CO)C(=O)[C@@H]1O |
C25H21NO4 | CC1=CC=C(NC(=O)COC2=CC=C3C(C4=CC=CC=C4)=CC(=O)OC3=C2)C=C1C |
C29H32N2O4 | CC(C)(C)C1=CC=C(C(=O)NC2=CC=C([C@@H](O)[C@H]3COCC(=O)N3CC3=CC=CC=C3)C=C2)C=C1 |
C19H20O3 | CC(C)C1=CC(=O)C2=C3OC(=O)C4=C3[C@](C)(CC=C12)CCC4 |
C43H82O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C15H26O | CC(C)=CCC[C@@H](C)[C@]1(O)CC=C(C)CC1 |
C22H28O5 | C/C=C/CCC(=O)O[C@H]1C=CC2=CC(=O)[C@H](/C(C=O)=C\OC)C[C@]2(C)[C@H]1C |
C30H26N2O4 | COC1=CC=CC(C(=O)[C@@H]2[C@@H](C(C)=O)N3C4=CC=CC=C4C(C)=C[C@@H]3[C@@]23C(=O)NC2=CC=CC=C23)=C1 |
C70H87N5O10 | CCNCCCOCCC1=CC=CC([C@H]2C[C@@H](CN[C@H](O)CC)C3=C[C@@H](CCCCC4=CC=CC(NC(=N)NC)=C4)[C@H](C=C3O)C[C@H]3CC(=O)CCC4=CC(=C(OC)C=C4)OCC4=C5C=C[C@H](C)C6=C5C(=C(C(O)=C6)[C@@H]2C#CO3)C=C4C(O)O)=C1 |
C12H18O | CC1CC2C(CC1=O)[C@H]1CC[C@@H]2C1 |
C25H25N5O6 | CC(C)(C)OC(=O)NN1CC(=O)N2[C@@H](C3=CC=CC([N+](=O)[O-])=C3)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3 |
C61H118O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C4H9NO | C1COCCN1 |
C19H22O7 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)CO1)CC(=C)[C@H]1C[C@H](O)[C@@]3(CO3)[C@H]21 |
C35H52O7 | CCCCCCCCCCCC1=CC(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O |
C22H24N2O5 | COCCCN1C(=O)C(O)=C(C(=O)C2=CC=C(OC)C=C2C)[C@@H]1C1=CC=NC=C1 |
C20H16BrNO5 | CCOC(=O)C1=C(C2=CC=C(OC)C=C2)OC2=CC(Br)=C(OCC#N)C=C12 |
C20H28O4 | C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]([C@@H]3O)[C@@H]12 |
C25H35NO2 | COC1=CC=CC=C1[C@@H](CCN[C@H](C)C1=CC=CC=C1)[C@H]1CCOC(C)(C)C1 |
C13H7ClO | CC#CC#CC#CC1=CC(Cl)=CC=C1O |
C16H23NO3 | COC1=CC([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)=CC=C1O |
C15H22O10 | OC[C@@H]1O[C@H](O[C@H]2OC=C[C@@H]3[C@@H](O)[C@H]4O[C@@]4(CO)[C@H]23)[C@@H](O)[C@H](O)[C@H]1O |
C63H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C22H15ClN2O3 | O=C(NC1=CC=C(Cl)C=C1)NC1=CC=C2OC(C3=CC=CC=C3)=CC(=O)C2=C1 |
C18H22N2O2 | CC[C@]12CCCN3C(=O)C[C@H]1C1=CC=CC=C1N3C(=O)CC2 |
C25H32ClNO2 | CC[C@@]1(C)C[C@](CCN(CC2=CC=C(Cl)C=C2)C(C)=O)(C2=CC=CC=C2)CCO1 |
C47H80O15 | CCC(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)[C@@H](O)[C@@H](C)C=C(C)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)C=C(C)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)C=C(C)C(=O)O |
C40H46N2O6 | COC1=C(O)C(O)=CC([C@@H]2C[C@H](O)[C@@H]3CC[C@H](C4=CC=C(O)C([C@@H]5C=CC[C@@H]6C[C@@H]7NCC=CC7=C[C@H]65)=C4)C[C@@H]3O2)=C1CC1=CNC=C1 |
C26H20O8 | CC(=O)O[C@H]1[C@@H]2C(=O)C3=C(C)C=C(O)C4=C3[C@@]1(COC4=O)C1=C(O)C=C3C=C(O)C=C(C)C3=C12 |
C59H114O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
C22H21N3O3 | CO[C@@H]1C(=O)N(CC2=CC=CC=C2)[C@@H]2CN(C(=O)C3=CC=C(C#N)C=C3)C[C@H]12 |
C24H24O5 | CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O |
C36H36N2O10 | COC1=CC(O[C@@H]2O[C@H](CO)[C@](O)(CCC3=CC=NC(N)=C3)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(CCC4=CC=CC=C4)C=C3C(=O)C2=C1 |
C13H14O5 | COC1=C(OC)C(O)=C2C(=O)C=C(C)OC2=C1C |
C25H28BrN3O12 | COC1=CC=C(CN2C(=O)C=NN([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C2=O)C=C1Br |
C73H88N6O9S2 | CCC1(C2=C3OC(=O)C4=C3[C@@H](CC2)C[C@H]2C3CC[C@@]5(C6=C3[C@H](CN3C(=O)C=CC3=O)C3=CC=NC(=C3)NCSS[C@H](N[C@@H]3CC[C@@H]7CCC[C@@H](CC8=CNC=N8)[C@@H]7[C@H]3O)[C@@H]([C@@H]3[C@@H]7C=CC8C#C[C@@H](CO)C[C@H](CO)C[C@@H](C7)C[C@H]83)C/C=C/5OC6=O)[C@@H]42)CCCC1 |
C37H47BrN4O6 | CC[C@H]1NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C1=O |
C38H42O9 | C=C1[C@@H](OC(=O)C2=CC=CC=C2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)C4=CC=CC=C4)[C@@H]3[C@H]1OC(C)=O)C2(C)C |
C25H22O10 | COC1=CC([C@H]2OC3=C(O)C=CC([C@H]4OC5=CC(O)=CC(O)=C5C(=O)[C@@H]4O)=C3[C@@H]2CO)=CC=C1O |
C16H28O7 | CC1=CC[C@H]([C@@](C)(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1 |
C13H19NO2 | CCCCCCCC1=CC=C(C(=O)O)N=C1 |
C16H12O4 | COC1=CC=C2C(=O)C(OC3=CC=CC=C3)=COC2=C1 |
C20H28N2O5 | CC1CCN(C(=O)C[C@H]2O[C@H](CNC(=O)C3=CC=CC=C3)[C@@H](O)[C@H]2O)CC1 |
C64H102O30 | C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]21C)O... |
C45H73NO16 | C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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 |
C21H21N3O3 | C=C(C)COC1=CC=C(C2=NC(N)=NC=C2C2=CC=C(OC)C=C2)C(O)=C1 |
C15H12O6 | OC1=CC=C2C(=C1)O[C@@H]1C3=C(O)C=C(O)C=C3O[C@H]2[C@@H]1O |
C15H20O4 | C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C)C[C@H](O)[C@@H]12 |
C31H40O10 | CO[C@@]12C[C@H](C)O[C@H](O[C@@H]3C[C@H]4C[C@@H]5O[C@]56[C@@H]([C@H](O)C[C@]5(C)[C@@H](C7=COC(=O)C=C7)CC[C@]65O)[C@@]4(C)C[C@H]3O1)C2=O |
C20H18O7 | CCOC(=O)C1=C(C2=CC=C(OC)C(OC)=C2)C(=O)C2=CC=C(O)C=C2O1 |
C39H74O6 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C26H30O4 | O=C(O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@H](CCCCCC4=CC5=C(C=C4)OCO5)[C@H]2[C@@H]31 |
C20H30O4 | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@@H]1C=C(C=O)C[C@@H](O)OO1 |
C22H26N4O4 | O=C(NC1=CC=CC=C1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2CCCC2)=N1 |
C21H26O12 | COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2CO)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)O)C(=O)O1 |
C17H19ClO5 | CC1=CC(=O)C2=C(C)C[C@H](OC(=O)CCl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 |
C14H14N4OS | CC1=CC=CC(OCCSC2=NC=NC3=C2NC=N3)=C1 |
C17H17ClO7 | COC1=CC(=O)[C@H](O)[C@H](C)[C@]12OC1=C(Cl)C(OC)=CC(OC)=C1C2=O |
C32H40O11 | C=C1[C@@H]2C[C@@]3(C)[C@H](C4=COC=C4)OC(=O)C[C@]13O[C@H]1C(=O)[C@H](OC(=O)[C@H](C)CC)C(C)(C)[C@@H]3[C@H](C(=O)OC)O[C@]2(O)[C@@]13C |
C32H50N2O5 | CCCCC[C@H](O)/C=C\[C@H]1CC/C(=N\O)[C@@H]1CCCCCCC(=O)N1CCC2=CC(OC)=C(OC)C=C2[C@@H]1C |
C28H36O8 | COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C25H28O6 | CC(C)=CC[C@H]1CC2=C(C=C3O[C@H](C4=C(O)C=CC=C4O)CC(=O)C3=C2O)OC1(C)C |
C6H5N3O | OC1=NC=C2N=CC=C2N1 |
C17H27NO | CC1=CC=C([C@]2(CCN)CCO[C@H](C(C)C)C2)C=C1 |
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