formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C15H20O5 | CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O |
C21H26O7 | C=C1C[C@H]2OC(=O)[C@@H](COC)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O |
C14H18O2 | C#C[C@@H]1CC[C@]2(C)C=CC(=O)[C@@](C)(O)[C@H]2C1 |
C16H11Cl6N3O3 | O=C(NC1=CC=CC=C1Cl)N[C@@H](OC(=O)NC1=CC=C(Cl)C(Cl)=C1)C(Cl)(Cl)Cl |
C24H30O4 | C=C1CCC2C(C)(C)C(O)CCC2(C)[C@@H]1COC1=CC=C2C=CC(=O)OC2=C1 |
C23H30O6 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
C39H43NO11 | CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](C3=CC4=CCN=C4C=C3)C2)C2=C(O1)C(CO)=C1O[C@H]3[C@H](CCC[C@@]3(C)O)C1=C2OCCCO |
C20H18O6 | COC1=CC=C(OC)C(C2=CC3=CC=C(OCC(C)=O)C=C3OC2=O)=C1 |
C28H40N4O2 | CC(C)C1=CC=C(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3C2=CC(C3CCCCC3)=NN2C)C=C1 |
C28H43N3O3S2 | C[C@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@](CO)(C[C@H]61)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3 |
C21H21NO7 | COC(=O)C1=CC(OC)=C(OC)C=C1NC(=O)C1=C(C)OC2=CC=C(OC)C=C12 |
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 |
C36H58O8 | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC[C@@](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C35H46N4O4 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OCN2C=C3NC=C(C4(C5=CC=CC(C(N)N)=C5)CCCC4)C3=C2)=C1 |
C36H45N3O5 | 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)N[C@@H]1CCC[C@H](C)[C@@H]1C |
C22H38N2O | CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N)[C@@]4(CO)CC[C@@H]32)C1 |
C48H78O18 | C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C21H24N2O9 | COC1=CC=C(C=C2C(=O)N[C@]3(C[C@]4(O)[C@@H](C=C[C@@H](O)[C@@H]4O)O3)C(=O)N2C)C(O)=C1OC |
C16H12O6 | COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1 |
C24H23NO6 | CC1=C(OCC(=O)N[C@H](C(=O)O)C2=CC=CC=C2)C=CC2=C1OC(=O)C1=C2CCCC1 |
C50H102O12 | CC(C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)[C@H](O)CO |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
C30H48N4O7 | CC1=C(O)[C@H](CC(C)C)N(C(=O)[C@@H](NC(=O)[C@@H](CN(C)C)NC(=O)C/C=C/[C@H]2O[C@H]2C(=O)CC(C)C)C(C)C)C1=O |
C11H10BrNO2 | COC(=O)CC1=CNC2=CC(Br)=CC=C12 |
C15H16O8 | O=C1C[C@H](C2=CC=C(O)C=C2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O |
C11H20O | C/C=C/C=C/CC[C@H](O)CCC |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C21H26N2O3 | CC[C@@H]1C[C@@H]2C[C@](O)(C(=O)OC)N3C4=C(CCN(C1)[C@@H]42)C1=CC=CC=C13 |
C12H19N3O2 | CC1(C)[C@H]2CC[C@]1(C)C(NNC(N)=O)=C2C=O |
C18H22N2O5 | COC1=CC=C(C2=NOC(C(=O)NC3CCOCC3)=C2[C@H](C)O)C=C1 |
C16H26O4 | COC(=O)C1=CC[C@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)CC1 |
C32H26O10 | COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C(=O)C2[C@@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(OC)C=C2)C=C1 |
C23H38N2O3 | C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)CN3CCC[C@H]3C(=O)OC)[C@@H]12 |
C55H84O13 | CCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C35H62O15 | CC[C@H](C)[C@@H](O)C(=O)O[C@@H](C(=O)O[C@@H](C(=O)O[C@@H](C(=O)O[C@@H](C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC |
C34H61N3O9 | CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C |
C16H20O6 | COC1=C(OC)C(=O)C(CC[C@@]2(C)CCC(=O)O2)=C(C)C1=O |
C20H14 | C1=CC=C2C=C(C3=CC=C4C=CC=CC4=C3)C=CC2=C1 |
C6H5N3O | OC1=NN2N=CC=CC2=C1 |
C30H48O3 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]12 |
C12H8Cl2N2O | O=C(NC1=CC=CN=C1Cl)C1=CC=CC=C1Cl |
C42H55N5O7 | C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C |
C41H63NO14 | CCC(C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)C(C)(O)C(C)OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O |
C40H66N2O9 | CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C |
C23H34O4 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C18H35NO4 | CCN(CC)CCOC(=O)C[C@@](C)(O)[C@H]1CCO[C@](C)(CC)C1 |
C52H100O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC |
C13H16O7 | O=CC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O |
C28H36O9 | COC(=O)[C@@]12C(=O)[C@@](C)(O)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 |
C20H28O6 | C/C=C(/C)C(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)[C@@H](C)C3C[C@@H](O)[C@@]12C |
C11H9ClN2O2 | CNC1=C(Cl)C(=O)C2=CC(C)=NC=C2C1=O |
C30H26O13 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O |
C48H67N7O15S.Na | C/C=C1\N=C(\O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)/N=C(\O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)/N=C\1[O-].[Na+] |
C20H30O6 | C[C@@]12CC[C@@H]3[C@@](COC1=O)(C2)[C@@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CC[C@@]1(C)C(=O)O |
C16H20O3 | C=C(C)[C@@H]1CC[C@H](C)O[C@H]1C1=CC=C2OCOC2=C1 |
C25H24N4O3 | O=C1CN2CCN(C(=O)C3=CC=NC=C3)C[C@H]2COC2=CC=C(C3=CC=CC=C3)C=C2N1 |
C36H34O20 | COC(=O)[C@@H]1O[C@H](OC2=C(C3=CC=C(OC(C)=O)C(OC(C)=O)=C3)OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
C15H22N2O2 | CC(C)/C=C/C(=O)NC1=CC(=O)[C@@]2(C)CC[C@H](C)N12 |
C30H48O6 | CC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]1C1=C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]2(C)C1=O |
C15H21N3O | C[C@]12CN3C[C@](C)(C[N@@](C1)[C@H]3C1=CC=NC=C1)[C@H]2O |
C36H36Cl2N2O10 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(N1CCN(C2=CC(=O)[C@@]4(OC5=C(Cl)C(OC)=CC(OC)=C5C4=O)[C@H](C)C2)CC1)C[C@H]3C |
C49H72N2O11 | CCNCC1=C[C@@]2(C)CC[C@@H]1[C@]1(O[C@H]3C[C@@]4(O)C5=CC(=O)[C@@H]6[C@@H]7C8=CC(O)=CC(O)=C8CC[C@]7(O)[C@@H](OC[C@H](CO)CNC)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@]1(O)CCO)[C@@H](O)[C@H]2C |
C21H23N3O6 | O=C(O)CC[C@@H]1N[C@@]2(C(=O)NC3=CC=CC=C32)[C@H]2C(=O)N(CC3CCCO3)C(=O)[C@@H]12 |
C32H32O15 | COC(=O)[C@@]12OC3=CC=C(C4=CC=C5O[C@@]6(C(=O)OC)[C@@H](O)[C@@H](C)C[C@H](O)[C@]6(O)C(=O)C5=C4O)C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@@H]2O |
C44H64N2O6 | C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@H]1CC2=CC=CC(=C2)C[C@@H](C)N[C@@H](O)C2=C[C@@H]1CCC2 |
C6H5N3O | CC1=NN=C2C=NOC=C21 |
C20H28O5 | CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@@H]3CC/C(C)=C/C2(OO)OC1=O |
C15H21Br2ClO3 | CC1(C)[C@@]2(C[C@H](Br)[C@@](C)(Cl)C[C@@H]2O)[C@]2(C)O[C@@H]2C2O[C@]21Br |
C24H24O11 | COC1=CC2=C(C=C1O[C@H]1OC[C@H]3[C@H](C4=CC5=C(C=C4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 |
C30H38O3 | CC1(C)C(=O)OC2=C(C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1C1=CC=CC=C1 |
C64H104O33 | CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)C(CO)(CO)[C@@H]2CC4)O1 |
C45H72O19 | CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[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]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 |
C26H28N4O4 | COC1=CC=C2NC3=C(CCN4C(=O)N(C5=CC=C(C(=O)NCC(C)C)C=C5)C(=O)[C@]34C)C2=C1 |
C13H13NO4 | CN(C)C(=O)COC1=CC=C2C=CC(=O)OC2=C1 |
C10H9NO2 | O=C(O)CC1=CC=C2NC=CC2=C1 |
C36H34O6 | COC1=CC(O)=C(CC2=CC=C(O)C=C2)C(CCC2=CC(O)=CC(CC3=CC=C(O)C=C3)=C2)=C1CC1=CC=C(O)C=C1 |
C31H40O7 | CC(=O)C(C)CC(=O)C=C(C)[C@H]1CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3C[C@H]3O[C@@]132 |
C17H19N5O4 | C[C@@H](O)[C@H](N)C1=N/C(=C\C2=CNC3=CC=CC(N)=C23)C(=O)N1CC(=O)O |
C15H12O6 | CC1=CC(O)=C(C(=O)C2=C(O)C=CC=C2C(=O)O)C(O)=C1 |
C25H35NO4 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN(CC4=CC=CO4)CC4CCCO4)[C@H]3C=C12 |
C22H32N2O3 | CC[C@H](C)NC(=O)[C@H]1C2=CC=CC=C2C(=O)N(CCOC)C12CCCCC2 |
C17H20O4 | CC(=O)O[C@@H]1C2=C(OC=C2C)C(=O)C2=CCC[C@H](C)[C@]21C |
C33H42N2O10 | COC1=CC(C(CC(=O)N[C@@H](C)C(N)=O)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C61H114O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C14H20N2O | C#C[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 |
C19H20O7 | COC1=CC2=C(C(=O)[C@@](O)(CC3=CC=C(O)C=C3)CO2)C(OC)=C1OC |
C25H29N3O11S | CO/C(=C\C1=CC=C(O)C=C1)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)CCC[C@H](N)C(=O)O)(OC)[C@H]2SC1 |
C19H26O3 | C=CCCCCC[C@@H]1O[C@@H]1CC#CC#CC(CC)OC(C)=O |
C9H16N5O13P3 | NC1=NC2=C(N=C([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CN2)C(=O)N1 |
C31H54O5 | COC1(OC)CC[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]3CC[C@@H]2[C@@](C)(O)CC[C@@H](C)[C@@H]2C[C@H]2C)C1 |
C16H22O3 | C=C1CCC[C@@]2(C)C[C@]3(OC)OC(=O)C(C)=C3C[C@@H]12 |
C26H40O3 | CCC(=O)[C@H]1[C@H](CC)CC2C3CC=C4CC(OC(C)=O)CC[C@]4(C)C3CC[C@@]21C |
C18H27NO4 | COC1=CC(CNC(=O)CCCC/C=C/[C@@H](C)CO)=CC=C1O |
C15H24N2O3 | O=C1[C@@H](O)CC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 |
C25H28N2O8 | CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(CO)C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1 |
C9H8O2 | O=C1CCC2=CC=CC(O)=C12 |
C27H34O7 | COC(=O)C[C@@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O |
C20H18O6 | CCOC(=O)C1=C(C)OC2=CC=C(OC(=O)C3=CC=C(OC)C=C3)C=C12 |
C20H28O6 | CC1=C[C@@H]2[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)[C@@H]([C@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.