formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C57H92O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C24H26O12 | COC1=CC=C(/C=C/C(=O)C2=CC=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C2O)C=C1O |
C20H27ClO | C=CC[C@@H](O)/C(C)=C/[C@@H](C)CC/C(=C\Cl)CC1=CC=CC=C1 |
C17H25ClO2 | C=C[C@H](O)C#CC#CC[C@H](O)[C@H](Cl)CCCCCCC |
C29H26N2O10 | COC1=CC([C@@H]2C3=CC4=C(C=C3[C@@H](NC(=O)C3=CC=C([N+](=O)[O-])C=C3)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1OC |
C31H52O | CC[C@@H]1C[C@@]1(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C47H81O13P | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC |
C59H96O26 | C[C@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@]5(C)[C@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@H]6O[C@@H](CO[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]45C)C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C17H20O6 | CCC/C=C/[C@@H]1CC(=O)C2=C(OC)C=C(CO)C(C(=O)O)=C2O1 |
C16H26O3 | CCC1=C[C@@](CC)(C/C(=C\[C@@H](O)CC)CC)OC1=O |
C39H54N4O2 | CC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3C4=C(CCN13)C1=CC=CC=C1N4)[C@H](O)[C@@]13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@H]13 |
C11H14N2O2S2 | CCCCC(=O)NC1=C2SSC=C2N(C)C1=O |
C16H22N4O | CC(C)(C)C1=NN=C([C@H]2CCN(CC3=CC=NC=C3)C2)O1 |
C20H32O5 | C=C1C(=O)O[C@H]2[C@H]3O[C@@H](C[C@@H]12)[C@](C)(O)CCC[C@@](C)(O)CCC[C@H]3C |
C30H46O3 | CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O |
C27H30O17 | O=C1C(O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C18H18O6 | OC/C=C/C1=CC=C2O[C@@H](CO)[C@H](C3=CC=C(O)C(O)=C3)OC2=C1 |
C27H49O12P | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O |
C36H56O10S2 | CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC[C@@]1(C)CCCC2=C1CC[C@H](C)[C@@]2(C)CC1=CC(OS(=O)(=O)O)=CC=C1OS(=O)(=O)O |
C17H26O5 | CC(=O)OC[C@@]1(O)CC[C@@H]2[C@H]3[C@H]1CC[C@@]3(C(=O)O)CC2(C)C |
C50H80N8O11 | CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O |
C6H5N3O | C=CC1=NOC2=CNN=C12 |
C14H6O9 | O=C1OC2=C(O)C(O)=C(O)C3=C2C2=C(OC3=O)C(O)=C(O)C=C12 |
C47H74O18 | C[C@@H]1O[C@@H](OC2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C[C@@H](O)C4=C6C7(CCC(C)(OC7=O)[C@@]6(C)O)CCC45C)C3(C)C)OC[C@H](O)[C@@H]2OC2O[C@H](CO)C(O)[C@H](O)C2O)[C@H](O)[C@H](O)C1O |
C15H22O3 | C=C1CCC2[C@@H](/C=C(/C)CCC1O)OC(=O)[C@@H]2C |
C21H26O2 | C=CCC/C=C\C#CC#CCCCCCCC1=C[C@@H](C)OC1=O |
C17H22O4 | C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@@H]3C1 |
C35H48O14 | C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]1OC(C)=O |
C20H20O9 | O=C(O)[C@H]1O[C@@H](OC2=CC=C(/C=C/C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C29H48O3 | CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC4(OCCO4)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C29H48O | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC=O)[C@H](C(C)C)CC[C@]43C)[C@@H]12 |
C30H48O2 | CC1(C)CC[C@]2(C=O)CCC3(C)C(=CCC4[C@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]43C)[C@H]2C1 |
C40H76O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C |
C36H44O12 | CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@@H]2O)[C@]12CO[C@H](C1=CC=C(O)C=C1)O2 |
C45H72O20 | C[C@H]1CO[C@@]2(O[C@H]3[C@H](O)[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 |
C25H38O3 | COC1=C(C)C(=O)[C@@]2(C(=O)C1(C)C)[C@@H](C(C)C)CC[C@@]21CC[C@@H]2C[C@H]1C2(C)C |
C8H16N7O2S3 | NO[S@H](=O)N=C(N)CCSCC1=CSC(N=C(N)N)=N1 |
C30H46O5 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)OC |
C21H20N4O2 | O=C(C1=CC(C2=CC=CC=C2)=NN1)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C28H28N4O3 | O=C1C=CC=C2[C@H]3C[C@H](CN(CCOC4=CC=C(C5=NNC=C5C5=CC=CC=C5)C(O)=C4)C3)CN21 |
C22H32O14 | CC(C)C(=O)C1=C(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C25H38O7 | CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)C[C@@H](O)[C@@H]1C3 |
C15H18O4 | COC1=CC(=O)O[C@@H](CCC2=CC=C(OC)C=C2)C1 |
C25H32O8 | C=C[C@](C)(O)CC[C@@H](O)[C@@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)C2=CC=CC=C2C1=O |
C17H14O5 | COC1=C2OCOC2=CC2=C1C(=O)O[C@H](C1=CC=CC=C1)C2 |
C29H25N3O3 | CC1=CC=C2N=C(O)[C@@]3(C2=C1)[C@@H](C(=O)C1=CC=CC=C1)[C@]1(C(O)=NC2=CC=CC=C21)[C@@H]1CCCN13 |
C14H18N2O3 | O=C(O)CCCNC(=O)[C@@H]1CC2=CC=CC=C2CN1 |
C34H41ClN2O7 | COC1=CC=C(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/C3=CC=CC=C3)OC(=O)[C@H](C(C)C)OC(=O)[C@H](C)CNC2=O)C=C1Cl |
C34H44N2O8 | COC1=CC=C(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCN2[C@@H]3CC[C@H]2C[C@H](OC(=O)C2=CC=C(OC)C(OC)=C2)C3)C=C1OC |
C15H23N3O3 | C[C@@H]1NC(=O)[C@H]2CN(C(=O)C3CCCCC3)CCN2C1=O |
C47H78O19 | CC1(C)C(OC2OCC(O)C(O)C2O)CC[C@]23C[C@]24CC[C@]2(C)C([C@@]5(C)CC[C@@H](C(C)(C)OC6OC(CO)C(O)C(O)C6O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC2OC(CO)C(O)C(O)C2O)C13 |
C21H21NO3 | CN(CC1=CC=CC=C1)CC1=C(O)C=CC2=C1OC(=O)C1=C2CCC1 |
C13H14BrNO9 | O=C(NO)C1=CC(Br)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C61H118O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C18H25NO7 | C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 |
C58H98O29 | C[C@@H](CC[C@@]1(O)O[C@@H]2C[C@@H]3[C@@H](CC[C@@H]4[C@@H]3C[C@H](O)[C@@]3(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6C[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](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CCC[C@]43C)[C@@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C25H32Cl2N2O3 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C5=CC=C(Cl)C(Cl)=C5)CC4)[C@H]3[C@@H]3O[C@@]132 |
C78H99NO8 | CN[C@H]1CC2=C(C#C[C@]34CC[C@H](CC5=CC(=CC=C5)C5(CCCCC5)C5=CC(=CC=C5)CC[C@H]5CC[C@]6(C5)C[C@]5(C=O)[C@H]7CC[C@]8(C3)[C@H]3C9=CC(=O)O[C@H]9[C@H]1C[C@H]3C[C@]8(O)[C@@]7(O)C[C@H]1C[C@H]([C@@H](C)C3CCCC3)CC[C@@H]([C@H]6O)[C@@]15O)C4)C=CC=C2CO |
C9H9NO3 | COC1=CC(O)=C2CNC(=O)C2=C1 |
C40H65NO15 | CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC |
C64H122N2O20 | CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
C48H78O17 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C23H36N4O3S | CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C2=CC=CC=[NH+]2)CC1 |
C27H30O17 | O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)=CC(O)=C12 |
C26H16Cl2O5 | CC1=C(OCC2=C(Cl)C=CC=C2Cl)C=CC2=C1OC(=O)C=C2C1=CC2=CC=CC=C2OC1=O |
C10H12N4O5S | C[C@]1(CN2C=CN=N2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O |
C15H12O5 | O=C1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=CC=C2)C1O |
C19H30O2 | C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 |
C24H28N4O3 | OC[C@@H]1[C@@H](CC2=CC=NC(COC3=CC=CC=C3)=N2)[C@H](NCC2=CC=CC=N2)C[C@H]1O |
C20H18O9 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=C([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12 |
C18H25N3O | C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCC1=CC=CC=C1 |
C23H27N3O3 | COC1=CC=CC(NC(=O)N2CC[C@H]3CC(=O)N(C4=CC=CC=C4)CC[C@H]3C2)=C1 |
C7H11NO6 | O=C(O)[C@]1(O)C/C(=N\O)[C@@H](O)[C@H](O)C1 |
C23H27NO3 | COC1=CC=C(CNCC[C@H](C2=CC=C(C)C=C2)C2=CC=CO2)C=C1OC |
C21H22O6 | C=CC(C)(C)C1=CC([C@H]2COC3=CC(O)=CC(O)=C3C2=O)=C(OC)C=C1O |
C67H84N6O10S | CNCN[C@](O)(C(=O)O)[C@H]1CC(=O)N[C@H](C(=O)N[C@@H](O)C(=O)O)CS[C@H]2C3=C4[C@@H](C5(CCCCC26CCCC6)CCCC5)[C@]2(CC[C@H](C#CC15CCCC5)C2)C(CC1=CC=NC=C1)=C1[C@@H]2NCCC[C@H]2CC2=CC=CC=C2CC#C[C@@]14C(=O)O3 |
C63H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C48H66N6O5 | C[C@H]1[C@H](O)C[C@@H](N2C=CN=C2)[C@H]2C[C@@](O)([C@@H]3CC4C[C@@]56CCC[C@@H]5C5=CC=CC(=C54)[C@H]3C3=CC=CC(=C3)C[C@H]3C[C@](C)(C[C@@H](N)N3)NC[C@](O)(CC(=O)O)CC6)CCN21 |
C29H50O3 | CC1(C)CCC[C@H]([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 |
C22H28ClN3O2 | COC(=O)[C@@H]1CC2=C(CN1CC1CCCCC1)N(CC1=CC=C(Cl)C=C1)C=[NH+]2 |
C35H39NO11 | COC1=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CO)=C2C(O)=C(C(=O)CN3CC4=CC=CC=C4C3=O)C3=C(CC[C@H]4CCC[C@@H]34)C2=C1 |
C18H26N2O7S | CC1=CC=C(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)C=C1 |
C21H28O5 | COC(=O)C1=CCC[C@@H]2[C@@](CCC3=COC=C3)(C(=O)O)[C@H](C)CC[C@@]12C |
C18H20O5 | COC1=CC(O)=C(C(=O)CCC2=CC(C)=C(O)C(C)=C2)C(O)=C1 |
C22H30O6 | CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=COC=C3)[C@H]1C[C@H](O)C[C@]21CO1 |
C49H94O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C19H15NO6 | COC1=CC=C(C(=O)C2=NC=CC3=CC4=C(C=C23)OCO4)C(O)=C1OC |
C10H19NO | OC[C@@H]1CCCN2CCCC[C@H]12 |
C17H20BrNO4 | CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2C(=O)NC1=CC=C(Br)C=C1 |
C27H28O5 | OC1=CC=C(/C=C/C[C@H]2C[C@H]([C@@H](O)C3=CC=C(O)C=C3)CO[C@@H]2C2=CC=C(O)C=C2)C=C1 |
C61H81NO4 | COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@H]1C[C@H]2O)[C@@H]3C[C@@H]1[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]2CC[C@H]14)C1=CC=C2C=C3C=CC=C(CCC4=CC=CC=C4)C3=CC2=C1 |
C46H88O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C22H32O3 | COC1=CC=C(O)C(O)=C1CC1=C(C)CCC2C(C)(C)CCC[C@]12C |
C22H23N7O2 | CC1=NN(C2=NC3=CC=CC=C3N2)C([C@H]2CC[C@@H](O)[C@H](NC(=O)C3=CC=CN=C3)C2)=N1 |
C49H94O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC |
C21H24N2O4 | COC(=O)C1=CO[C@H](C)[C@H]2CN3CCC4(C(=O)NC5=CC=CC=C54)C3C[C@@H]12 |
C24H30O7 | CC[C@@H](OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O)=C12 |
C30H46O3 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C |
C68H78O24 | CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(CC4=C(O)C(CC5=C(O)C(CC6=C(O)C(C)=C(O)C(C(=O)CCC)=C6O)=C(O)C(C(=O)CCC)=C5O)=C(O)C(C(=O)CCC)=C4O)=C(O)C(C(=O)CCC)=C3O)=C(O)C(C(=O)CCC)=C2O)C1=O |
C26H32O11 | C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)/C(=C\C)[C@@H]21 |
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