formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C17H12O8 | COC1=CC2=C(C(=O)C3=C(C=C(C)C(C(=O)O)=C3O)C2=O)C(O)=C1O |
C33H46O10 | COC(=O)C(C)(C)C1=CC[C@@H]2[C@@](C)(C(=O)C[C@]3(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@H](O)C[C@@]23C)/C1=C/C(=O)O |
C27H41NO6 | C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 |
C32H42O8 | CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O |
C17H21NO5 | C[C@@H]1NC(=O)/C(=C(\O)[C@H]2[C@@H]3C[C@H](O)C(=O)C[C@H]3C=C[C@H]2C)C1=O |
C20H26N2O3 | COC1=CC=CC2=C1C=CN2CC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 |
C13H10O4 | O=C(O)C1=CC=CC=C1C1=CC=C(O)C=C1O |
C23H27NO7 | CC[C@H](NC(=O)COC1=CC2=C(CCC(C)(C)O2)C2=C1C1=C(CCC1)C(=O)O2)C(=O)O |
C17H16O4 | COC1=C(C)C(O)=CC2=C1C(=O)C[C@@H](C1=CC=CC=C1)O2 |
C15H20O3 | CC1=COC2=C1[C@@H](O)[C@@]1(C)C(=CCC[C@@]1(C)O)C2 |
C26H34N4O5 | CCC(C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O)C(=O)O |
C29H46O7 | C=C(CO)[C@@H](CC)C[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |
C12H16O4 | CC1=CC(=O)[C@H](C(=O)CCC(C)C)C(=O)O1 |
C12H22O11 | OCC1O[C@@H](O)C(O)C(O)C1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O |
C16H18N2O5 | O=C1NC2=CC=CC=C2O[C@H]1C(=O)N1CCC2(CC1)OCCO2 |
C65H104O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C17H24O10 | COC1=CC(C(=O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O |
C80H144N2O31 | CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
C22H28N2O6 | COC1=CC2=C(C=C1OC)CN(CC1=COC(O)=C(CN3CCOCC3)C1=O)CC2 |
C32H50O5 | CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)C[C@@H](O)[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 |
C20H18O11 | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3OC[C@@](O)(CO)[C@H]3O)=C(O)C(O)=C12 |
C26H41N3O3S | C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC3=C(N=C(NC(=O)CC(C)(C)C)S3)[C@H](C)[C@@H]2[C@H]1O |
C23H30O12 | COC1=CC(C=CC(=O)OC[C@H]2O[C@H](OC[C@@H](C)[C@]3(O)COC(=O)C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C |
C32H46O5 | C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]23C(=C)CC[C@@]3(C)[C@H](C)CC(=O)/C=C(\C)C(=O)OC)[C@@]1(C)CCC(=O)OC |
C21H25NO11 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC2=CC=C3C(C)=CC(=O)OC3=C2)(C(=O)O)C[C@@H]1O |
C14H20O8 | OC[C@@H]1O[C@H](OCCC2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O |
C19H15BrN2O4 | O=C1O[C@H](N2C(=O)CC[C@H]2C(=O)NC2=CC=CC(Br)=C2)C2=CC=CC=C12 |
C20H16N2O2 | O=C1C2=CC=CC(CO)=C2C=C2C3=C(CCN21)C1=CC=CC=C1N3 |
C22H28N2O5 | CC[C@H]1C[N+]2([O-])CC[C@@]3(C(=O)NC4=CC=CC=C43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC |
C29H52O6 | CC(C)[C@@H](CCO)CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O |
C17H26O3 | CC(=O)OC/C(C)=C/[C@@H]1CC[C@@H](C)[C@H]2CC[C@]3(C)O[C@]123 |
C15H24O | C=C1/C=C\[C@H](C(C)C)CCC(=C)[C@@H](O)CC1 |
C21H19BrO5 | CC1=C(CCC(=O)O)C(=O)OC2=C(C)C(OCC3=CC=C(Br)C=C3)=CC=C12 |
C21H24N2O5 | COC1=C2CN(C)CCC2=C(CNC(=O)COC2=CC=CC=C2)C2=C1OCO2 |
C83H158O17P2 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C25H36O2 | C/C=C/CCCCCCC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)OC |
C26H40N5 | CC(=CCN1C=[N+](C)C2=NC=NC(N)=C21)CC[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2 |
C16H16O7 | COC1=CC(=O)C2=C(O)C3=C(C[C@](C)(O)[C@H](O)C3)C(O)=C2C1=O |
C27H44O8 | CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1[C@@H](O)C[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C |
C24H19BrO4 | CC1=CC=C(COC2=CC=C3C(=O)C(OC4=CC=CC=C4Br)=C(C)OC3=C2)C=C1 |
C14H15ClN | CC1=CC=C(C)[N+](CC2=CC=C(Cl)C=C2)=C1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
C22H21NO6 | CC1=C(C)C2=CC=C(O[C@H](C)C(=O)N[C@H](C(=O)O)C3=CC=CC=C3)C=C2OC1=O |
C20H22N2O2 | C/C=C1\C[N@+]2(C)CC[C@]34C(=C(C=O)C1C[C@@H]32)NC1=C(O)C=CC=C14 |
C26H28O14 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3O[C@H](CO[C@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12 |
C19H20N2O | CC(=O)[C@]12C=CN3C4=C(CCN(CCC1)[C@@H]42)C1=CC=CC=C13 |
C20H19ClN2O2 | CC(C)C(=O)N[C@@H](C1=CC=CC=C1Cl)C1=CC=C2C=CC=NC2=C1O |
C61H116O6 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C19H14O12 | O=C1OC2=C(O)C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=CC3=C2C2=C(OC3=O)C(O)=C(O)C=C12 |
C56H108O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C |
C57H110O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC |
C36H48O12 | CC[C@@H](C)C(=O)O[C@H]1[C@@]23O[C@]4(O)[C@@](C)([C@@H](CC(=O)OC)C(C)(C)[C@H](OC(=O)C(C)C)[C@]14O)[C@H]2CC[C@]1(C)C3=CC(=O)O[C@H]1C1=COC=C1 |
C20H27N3O4S | O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)NC1=CC=CC=C1 |
C15H14N4O3 | CC1=CCC(=O)N(C)C2=C1C=NN2C1=CC=C([N+](=O)[O-])C=C1 |
C25H17Cl2NO2 | CC1=CC=C2C(=C1)[C@H]1C3=CC=CC=C3[C@H]2[C@@H]2C(=O)N(C3=CC=C(Cl)C=C3Cl)C(=O)[C@H]12 |
C15H24O2 | C=C(C)[C@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1 |
C30H48O5 | C[C@H]1[C@H](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](O)C(C)(C)[C@H]5[C@H](O)C[C@]43C)[C@H]12 |
C23H28N4O5 | COC1=CC=C(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@@H]4CCN(C(=O)C5CCC5)[C@@H]4C(=O)N3C2)C=C1 |
C57H92O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
C21H24N2O4 | NCCCC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O |
C50H96O6 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C20H32OS | C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@]5(CC[C@@]43C)CS5)[C@H]1CC[C@@H]2O |
C25H40NO5 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5[O] |
C22H28N2O4 | CC[C@H]1C[C@@H]2CN3CC[C@]4(NC5=CC=C(OC)C=C5C4=O)[C@](C(=O)OC)(C2)[C@@H]13 |
C26H30O12 | C[C@H](O)[C@@H](C)C(=O)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=C1 |
C6H5N3O | O=CC1=CNN2C=CN=C12 |
C67H130O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C37H58O6 | C=C(C)[C@@H]1CC[C@@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C18H15N3O3 | O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCC2=C(C1)C1=CC=CC=C1N2 |
C10H10O2 | O=C1CC[C@@H](O)C2=CC=CC=C12 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C18H14O6 | COC1=CC(O)=C2C(=O)C(OC(C)=O)=C(C3=CC=CC=C3)OC2=C1 |
C65H118O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C29H42O8 | C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@]4(C)C(=O)O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4O)[C@H]2CC[C@@H]1C3 |
C52H100O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C20H28NO2 | C[N+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/C1=CC=CC=C1)CCC2 |
C27H44O4 | C[C@H](CO)CC[C@@H](O)[C@@H](C)[C@H]1[C@@H](O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C19H23NO7 | C[C@@H]1C[C@H](C)[C@]2(O)CC(=NO2)[C@@H]2[C@@H](O)[C@@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O |
C31H34N2O6 | CC1(C)CCC2=C(C=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C3=C2OC(=O)C2=C3CCCC2)O1 |
C28H40O8 | C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C |
C18H21NO7S | COC1=CC(OC)=C2C(C)=C(CC(=O)N[C@@H](CSC)C(=O)O)C(=O)OC2=C1 |
C51H72O17 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@]5(C)[C@@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)=CC=C1O |
C21H20N6S | CC1=NC2=CC=CC=C2N1CCC1=NN(CCC#N)C(=S)N1C1=CC=CC=C1 |
C26H40O10 | CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@@H](O)[C@@]3(C(C)=O)C2)OC[C@H]1OC(C)=O |
C20H26O8 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O |
C32H48O4 | CCCCCCC(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCCCCC)CC[C@@H]12 |
C20H32O3 | C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC/C(C)=C\CO |
C29H42O10 | 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@@H](O)[C@H](O)[C@H]1O |
C22H28O4 | C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12C=C1C=C(O)C(=O)C(C=O)=C1O2 |
C22H34O6 | CC(=O)O[C@H]1CC[C@@](C)(O)/C=C/[C@](O)(C(C)C)CCC2=CCC[C@@]1(C)OC2=O |
C31H48O6.Na | CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-].[Na+] |
C28H22O9 | C[C@@H]1CC(=O)C2=CC3=C(O)C=C(O)C(C4=C(O)C=C(O)C5=C(O)C6=C(C=C45)O[C@@H](C)CC6=O)=C3C=C2O1 |
C26H36O11 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@@H](OC(=O)[C@@H](C)[C@@H](C)O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)O)[C@@H]12 |
C14H13NO3 | CC(=O)OC1=CC=C([C@H]2CCC=C(C#N)O2)C=C1 |
C23H28N2O4 | CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](C2=CC=CN=C2)C2=C(CC(C)(C)CC2=O)N1 |
C24H28O5 | CC1(C)CC[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12 |
C19H19ClN2O3 | COC1=CC=C(C(=O)NCCC2=CNC3=CC=C(Cl)C=C23)C=C1OC |
C15H18O2 | CC1=C[C@H]2C3=C(C[C@H](C)[C@@H]2CC1=O)OC=C3C |