formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C17H17NO3 | O=C1CCC(=O)N1CC[C@H](C1=CC=CC=C1)C1=CC=CO1 |
C17H28O4 | CC(=O)OC[C@@](C)(O)[C@H]1/C=C/[C@@](C)(O)CC/C=C(/C)CC1 |
C47H90O6 | CCC(C)CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C53H58N4O4S2 | CC#CC1=CC=C(C2=CC=C(C(=O)[C@H]3CC[C@H]4C[C@]35C[C@@H]([C@H]3C#CC6=C(C=C(O)C7=C6N[C@@H](C=C7)[C@](C)(O)CC6=CC(=CC=C6)C3)C[C@@H]4NC(=N)NC)[C@@]3(CCC[C@@H]3CO)C5)S2)S1 |
C19H24O6 | C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@@H]3C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 |
C23H23N3O5 | COC1=CC=C2C(C)=C(CC(=O)N[C@@H](C)C3=NC4=CC=CC=C4N3)C(=O)OC2=C1OC |
C15H18N2O2S | CSCC[C@H](C(=O)NC1=CC=C(O)C=C1)N1C=CC=C1 |
C22H21NO5 | CC(C)OC1=CC=C([C@H]2CC(=O)N(C3=CC=CC(/C=C/C(=O)O)=C3)C2=O)C=C1 |
C24H27NO5 | COC1=CC=C(C2=CC3=CC=C(O)C(CN4CCC[C@H](C)C4)=C3OC2=O)C=C1OC |
C16H17NO3 | C=C(C(=O)O[C@H]1C[C@@H]2N[C@H](C1)[C@H]1O[C@H]12)C1=CC=CC=C1 |
C20H32O4 | C[C@H]1CCCCCCCCCCCCC2=CC(=O)C=C(O)[C@]2(O)O1 |
C26H30O10 | CC(C)=CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C2=C1O[C@@H](C1=CC=C(O)C=C1)CC2=O |
C20H17N3O | CC1=CC=CC(NC(=O)C2=CC3=C(NC4=CC=CC=C43)C(C)=N2)=C1 |
C18H23NO3 | COC1=CC2=C(C=C1O)CN1CCC3=CC[C@H](OC)C[C@]31C2 |
C23H29NO7 | C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2O)C(=O)OC |
C20H24O5 | C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O |
C128H222N2O54S2 | CCCCC[C@H](C)C[C@H](C[C@H](O)[C@H](O)[C@H](O)CC(=O)NC[C@]1(O)O[C@@H]([C@H](O)[C@H](O)C[C@H](C)[C@H](O)[C@H](O)C[C@H]2CCC[C@@]3(C[C@@H](C)C[C@@H](CCC[C@H](O)C[C@H](O)[C@@H](O)/C=C/[C@H](O)C[C@H](C)[C@H](O)[C@H](O)[C@H](CC[C@H](O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=C/[C@H](C)C[C@H](O)C[C@@H](O)/C=C/[C@H](O)C/C(C)=C/[C@H... |
C63H100O31 | C[C@@H]1O[C@@H](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[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C... |
C33H32O14 | COC1=CC(=O)C2=CC(O[C@@H]3O[C@H](COC(=O)C=CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC(OC)=C(O)C(OC)=C3)OC2=C1 |
C25H27N3O3 | COC1=CC=CC(C2C3=C(C[C@H]4C(=O)N(CC(C)C)CC(=O)N24)C2=CC=CC=C2N3)=C1 |
C19H34N2O3 | CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1 |
C50H96O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C29H36O15 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
C53H90O22 | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[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@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C |
C19H15NO5 | COC1=C(OC)C(OC)=C2C3=C1C(=O)C(=O)NC3=CC1=CC=CC=C12 |
C20H19ClN2O4 | COC1=CC=C(CCNC(=O)C2=NOC(C3=CC=C(Cl)C=C3)=C2)C=C1OC |
C15H22O2 | CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2C1=O |
C21H32O3 | COC(=O)C(C)/C1=C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1 |
C32H56O10 | CC(C)[C@H](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)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C24H30N2O7 | CC[C@@H]1[C@]2(C=C(C)C(=O)O2)C23C[C@H]([C@H]4C[C@@H](C)C(=O)O4)N4CCC=C[C@]1(OC)[C@@]42N=C(O)O3 |
C27H22O3 | CCCC1=CC(=O)OC2=CC(C)=C3C(C4=CC=C(C5=CC=CC=C5)C=C4)=COC3=C12 |
C38H36O18 | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C(C)=C(O[C@@H]4O[C@@H](COC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](O)[C@H]4O)C(C)=C3O2)C=C1 |
C20H19N3O4 | O=C1N[C@@H](CC23OO[C@H]2NC2=CC=CC=C23)C(=O)N[C@H]1CC1=CC=CC=C1 |
C51H98O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C24H27N5O2 | CC1=NC(C2=CC=CO2)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)NC2=CC=CC=C2)=N1 |
C30H36O4 | C=C1C(=O)O[C@@H]2CC(C)=C3C4C=C(C)[C@]3(C[C@H]12)C[C@@]41C(=O)O[C@@H]2[C@H](C)[C@H]3CCC[C@H](C)C3=C[C@@H]21 |
C19H18O6 | COC1=CC=CC2=C1C1=C(O)C=C3C(=C1C2=O)[C@@H](O)[C@H](O)[C@H](C)[C@@H]3O |
C24H33NO6 | CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(N[C@@H](CO)C(=O)O)C3=O)[C@@H](C)CC[C@]12C |
C28H38N2O4S | C[C@@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCC3=CC=CS3)CC[C@]2(C)CC[C@@H]1NC(=O)COC1=CC=CC=C1 |
C21H22O7 | COC1=CC(C[C@H]2[C@H](CC3=CC=C4OCOC4=C3)CO[C@@H]2O)=CC2=C1OCO2 |
C25H28O12 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)OC=C2C(=O)OCC[C@H]21 |
C30H48O3 | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1 |
C11H10O7 | C[C@H]1C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C(=O)O |
C13H11NO3 | CC(=O)C1=C(C)N=C2C=CC=CC2=C1C(=O)O |
C21H26N2O2 | C[N+]1=CC=C2C(=C1C[C@@]1(C)CC[C@H](C(C)(C)O)O1)[N-]C1=CC=CC=C12 |
C15H8Cl3N3O2 | O=C(NC1=NN=C(C2=CC=C(Cl)C=C2)O1)C1=CC=C(Cl)C=C1Cl |
C52H98O6 | CCCCC=CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C11H19N3O2 | C[C@@H]1CCC[C@@H]([C@H]2CNC(N)=N2)C(=O)OC1 |
C45H58N4O8S2 | CC(C)[C@@H]1CSSC[C@@H]([C@H]2CC3=C4C=C(CC#CC5=C(C=CC(O)=C5OCO)CCC(=O)C[C@H](O)CC4)C(OCNCCCC4=CC=CC=C4)=C3O[C@@H]2O)C/N=C(\N)N1 |
C46H88O6 | CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
C21H28O5 | C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO |
C21H30O4 | C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@@H](OC(=O)/C(C)=C/C)CCC(=C)[C@@H]2C1 |
C25H30O5 | CC1=CC(=O)[C@]2(C=C3C[C@H](C)C(=O)[C@H](C)[C@H]3[C@H](/C=C(C)/C=C(C)/C=C/C(=O)O)C2)O1 |
C21H24N2O3 | C/C=C1\CN2CC[C@]34C(=NC5=CC=CC=C53)[C@@H]2C[C@@H]1[C@]4(CO)C(=O)OC |
C18H12O5 | COC1=CC2=C(C=CO2)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2 |
C36H54O9 | CC/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 |
C10H10O3 | C[C@H]1CC(=O)C2=C(O)C=CC=C2O1 |
C18H23NO3 | COC1=CC=C2C[C@@H]3[C@H]4CC[C@@H](O)[C@@H]5OC1=C2[C@]45CCN3C |
C20H27N3O5 | COC(=O)[C@H]1CN(C(=O)C2=CC=C(OC)C=C2)CCN1C(=O)C1CCNCC1 |
C34H68O2 | CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC |
C12H22O11 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O |
C20H19ClN2O4 | COC1=CC=C2C(=C1)CN(C(=O)C1=CC=C(Cl)C=C1)CC[C@H]1COC(=O)N21 |
C19H16O6 | COC1=CC=C2C(=O)C3=C(OC2=C1)C1=CC=C(OC)C(OC)=C1CO3 |
C37H57NO10 | C[C@@H](C[C@@H]1CC[C@H](O)[C@@H](O)C1)[C@@H]1CC[C@@H](CO)/C=C/CC/C=C/C(=O)[C@H](C)[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1 |
C15H24O2 | CC(=O)CC[C@@H]1C(=O)C=C(C(C)C)CC[C@@H]1C |
C20H30O4 | C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C=C(/C)C(=O)O |
C59H114O5 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C18H21N5O2 | OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 |
C29H41NO4 | CCC(=O)N(CC[C@@H](CC1=CC=CC=C1)[C@@H]1CCOC(C)(C)C1)CC1=CC=C(OC)C(OC)=C1 |
C29H50O2 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C15H22O6 | C/C=C(\C)C(=O)O[C@@H]1CCC(=O)O[C@@H]1/C=C/[C@@H](O)[C@@H](C)O |
C65H114O6 | 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)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C17H20O6 | C=C1C[C@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(/C)CCC1=O |
C23H28N4O3 | O=C(O)C1=CC=CC(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(CC2=CC=CN=C2)C3)=C1 |
C21H22O9 | COC1=CC=C(C2=C(O)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC |
C9H12N2S | CCCC1=CC(C(N)=S)=CC=N1 |
C13H18O2 | C[C@H](O)C1=CC=C2OC(C)(C)CCC2=C1 |
C16H19ClO | C[C@H](O)CCCC/C=C/C#CC#C/C=C/C=C/Cl |
C87H164O17P2 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC |
C24H28O4 | CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]23CC[C@@H]1C=C2C(=O)O/C3=C\CCC |
C30H27NO7 | COC1=CC=CC=C1[C@H](CCN(CC1=CC=C2OCOC2=C1)C(=O)C1=CC=CO1)C1=CC=C2OCOC2=C1 |
C21H26O6 | COC1=CC=C([C@@H]2OC3=C(OC)C=C(CCCO)C=C3[C@H]2CO)C=C1OC |
C23H25Cl2N3O2 | CC1(C)CN(C(=O)C2=CC=C(Cl)C=C2)C[C@@H]2CN(C(=O)C3=CC=C(Cl)C=C3)CCN21 |
C18H18O7 | COC1=C(O)C2=C(O[C@H](C3=CC=C(O)C=C3)CC2=O)C(OC)=C1OC |
C26H27ClN2O7 | COC1=CC=C2C(C)=C(CC(=O)N[C@@H](CC3=CC=C(Cl)C=C3)C(=O)NCCC(=O)O)C(=O)OC2=C1C |
C25H34O12 | COC1=CC([C@@H](O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC2=CC=C(CCCO)C=C2O)=CC=C1O |
C23H20O6 | COC1=CC2=C(C3=C1C(=O)C=C(C1=CC=CC=C1)O3)[C@@H]1C(=O)C(C)(C)O[C@@H]1CO2 |
C31H52O5 | CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@]5(C)C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 |
C20H28O4 | C[C@H]1CC[C@@]23C(=CCC[C@H]2[C@]1(C)CCC1=CC(=O)OC1)CO[C@H]3O |
C39H55NO9 | COCCCNCC1=C[C@@H]2C[C@]3(O)[C@]4(O)[C@@H](O)[C@@H]5C[C@H]6[C@H](C)CC=C[C@@H]6C[C@H]6[C@@H](O)CC[C@](C=O)([C@H]4CC[C@]3(C)[C@H]2C2=CC(=O)O[C@@H]12)[C@@]65O |
C32H50O4 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4C5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
C52H100O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C47H88O15 | CCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
C15H25Cl5O | C=CCCCCCC[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](O)[C@H](Cl)[C@@H](C)Cl |
C32H47N3O7 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C52H54N6O9 | CC1(C)C=CC2=C(C=CC3=C2[N+]([O-])=C2C(C)(C)C4C[C@@]56CCCN5C(=O)C4(N=C6O)[C@H]4N5C(=O)[C@@]67CCCN6C(=O)C56C(C7)C(C)(C)C5=[N+]([O-])C7=C(C=CC8=C7C=CC(C)(C)O8)[C@]5(O)[C@@H]6C234)O1 |
C15H24O2 | CC1=C2C[C@](C)(CO)C[C@H]2C[C@@](C)(O)C12CC2 |
C11H20N2O7 | CC(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)O[C@H](C)[C@H]1O |
C52H100O6 | CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C56H108O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C |
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