formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C11H16O4 | CCCCC[C@H]1OC(=O)C(C)=C1C(=O)O |
C28H32N2O7 | COC1=CC=CC=C1CCNC(=O)COC1=COC(CN2CCC3=CC(OC)=C(OC)C=C3C2)=CC1=O |
C63H102O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC |
C16H29N3O2 | CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)NC1CC1 |
C17H22O4 | CC1=CC(=O)C2=C(C1=O)[C@H](O)[C@H]1[C@@H](CCC1(C)O)C2(C)C |
C13H15NO4 | C=CCOC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C24H48O7 | CCCCCCCCCCCCCCCCOC[C@H](O)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
C38H42O18 | CO[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](OC4=CC=CC5=C(O)C6=C7C(=C45)OC(=O)C4=C(C)C=CC(=C47)OC6=O)O[C@H](C)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1O |
C60H116O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C19H22O | O[C@@H](CC/C=C/C1=CC=CC=C1)CCC1=CC=CC=C1 |
C11H21NO10S3 | C[S+]([O-])CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C22H33NO4 | C[C@@]12CCC[C@@]34[C@@H]1[C@H](O)[C@@H](O[C@H]3N1CCO[C@@H]12)[C@@]12CC[C@@H](C[C@H]14)[C@](C)(O)C2 |
C25H28N4O5 | CC(C)(C)C1=CC=C(NC(=O)O[C@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C3=CC=CO3)=N2)C=C1 |
C15H20Cl5NOS | CC(C(=O)C[C@H](C)C(Cl)Cl)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1 |
C15H18O3 | C=C(C)[C@@H]1CCC2=CC(O)=CC(C(=O)OC)=C2C1 |
C19H26O11 | O=C(O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1 |
C12H11N3O | CC1=CC=CC(OCC(N)=C(C#N)C#N)=C1 |
C20H26O2 | CC(C)=CC/C=C(/C)[C@H]1C=C[C@@]2(C=O)[C@H]1[C@@H]1C(=O)C[C@H]2[C@H]1C |
C6H6Cl6 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl |
C29H36O15 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O |
C20H24O4 | C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C/C)C=CC(=C)[C@@H]21 |
C21H20O5 | CCOC(=O)[C@@H](C)OC1=CC=C2C(C)=C(C3=CC=CC=C3)C(=O)OC2=C1 |
C28H46O | C[C@H](CC[C@@H]1CC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C20H22O6 | CC1=C(C[C@@H]2OC(=O)C3=CCC[C@@H](O)[C@@]32C)C(=O)O[C@H](C2=COC=C2)C1 |
C65H126O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C9H17N | CCCCC1=NCCCC1 |
C5H10NO5P | N[C@H](/C=C\CP(=O)(O)O)C(=O)O |
C19H22O7 | C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@]2(C)C3CO[C@@H](O3)C(=C)[C@@H]12 |
C20H32O3 | C=C1CC/C=C(\C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2)C[C@H]1O |
C48H42O14 | OC[C@H]1O[C@@H](C2=C(O)C=C3C(=C2O)[C@H](C2=CC=C(O)C=C2)[C@H]2C4=CC(O)=CC5=C4[C@@H](C4=CC(O)=CC(O)=C4[C@@H](C4=CC=C(O)C=C4)[C@H]32)[C@H](C2=CC=C(O)C=C2)O5)[C@H](O)[C@@H](O)[C@@H]1O |
C41H67NO15 | CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1OC(C)=O |
C30H50O4 | CC(C)(O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C16H25NO2S | CC(C)[C@@H]1CC[C@@](C)(N=C=S)[C@]2(O)CC[C@@](C)(O)C=C12 |
C23H24N2O | COC1=C(C(C)(C)C(C)C)C2=NC3=CC=CC=C3N=C2C2=CC=CC=C12 |
C32H42N2O8 | C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2CCCC2=O)C2=C(C(=O)N([C@H](CCC(=O)O)C(=O)O)C2)[C@]2(C)CCCC(C)(C)[C@@H]12 |
C27H30O15 | C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |
C50H96O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C91H170O17P2 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C19H26O12 | COC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C17H26O3 | CC1=CC=C2C(=C1)[C@H](CCO)O[C@H]([C@H](C)[C@@H](C)O)[C@H]2C |
C24H26N6O8 | O=C(CCCCCN1C(=O)C2=CC=CC=C2C1=O)NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 |
C57H108O6 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C24H32O7 | CC(=O)OC[C@@]1(C)CCC[C@]2(C)C3=C(C(=O)C(C(C)C)=C(O)C3=O)[C@H](OC(C)=O)C[C@@H]12 |
C33H44N4O10 | CC(=O)N[C@H]1[C@@H](OCC2=CC=CC=C2)O[C@@H]2CO[C@H](C3=CC=CC=C3)O[C@H]2[C@@H]1O[C@@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)OC(C)(C)C |
C42H80O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C53H102O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C18H22I3N3O8 | CC(=O)NC1=C(I)C(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(I)C(N(C)C(C)=O)=C1I |
C50H78O18 | CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)OC[C@H]1OC(C)=O |
C30H48O5 | C[C@H](C(=O)O)[C@]1(O)CC[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C |
C15H22O | CC1=CCC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]12 |
C24H38O11 | CO[C@H]1C=CO[C@H](C)[C@H]1O[C@H]1C[C@H](OC(C)=O)[C@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1 |
C17H26O11 | COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2CO[C@H](OC)C[C@@H]12 |
C31H37NO6 | CC1=CC(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)=C2C(C)=C(CC3=CC=CC=C3)C(=O)OC2=C1 |
C32H33N3O3 | COC1=CC=C(CCN2CC(=O)N3C(C4=CC=C(C(C)C)C=C4)C4=C(C[C@@H]3C2=O)C2=CC=CC=C2N4)C=C1 |
C25H28NO7 | COC(=O)C[N@+]1(C)CCC2=C(C1)C(OC)=C1OCOC1=C2C(=O)/C=C/C1=CC=C(OC)C=C1 |
C59H84N18O14 | CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O |
C74H118O36 | C[C@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[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]... |
C8H11NO | COC1=CC=CC=C1CN |
C20H32O2 | CC1=CCC[C@H]2[C@@](C)(CC[C@H]3COC(=O)C3)[C@H](C)CC[C@@]12C |
C19H25N3OS | CN1CCC(O)(C2=CSC(CN3CCC4=CC=CC=C4C3)=N2)CC1 |
C28H25N3O4S | O=C(NC1=CC=CC2=CC=CC=C12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)NC1=CC=CC2=CC=CC=C12 |
C19H30O4 | C=C1CC[C@@H]2CC[C@@H](C(C)(C)O)[C@]23O[C@@H]3C[C@@]2(CO)O[C@H]2CC1 |
C15H24N2O2 | O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1C[C@@H](O)CCN1C3 |
C13H26O2 | CCC[C@@H](O)[C@](O)(CC)C1CCCCC1 |
C15H23NO | C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC/C1=N/O |
C13H10Cl2O | OC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 |
C38H54O10 | CC[C@H](C)[C@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]2C[C@@H](OC(C)=O)[C@]3(C)C(=CC[C@@H]3C3=COC=C3)[C@]12C |
C55H94O6 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC |
C16H26O3 | COC(=O)[C@]1(C)[C@H]2[C@@H]3[C@H](C)CC[C@H]3[C@](C)(O)CC[C@H]21 |
C11H14N2O3 | NCCC(=O)NCC1=CC=C2OCOC2=C1 |
C22H19ClO7 | CCOC(=O)[C@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC(Cl)=CC4=C3OCOC4)OC2=C1 |
C15H24O3 | C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)[C@@H](O)[C@H](O)C[C@@H]2C=O |
C15H22O4 | C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O |
C8H14O2 | C=C(C)COC(=O)CCC |
C26H23NO9 | CC1=CC(O)=C2C3=C(C(=O)C4=C(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)C=CC=C4C3=O)N3CC(=O)O[C@@H]3C2=C1 |
C14H11N3O3 | CC1=NNC2=NC(C3=CC=C(O)C=C3)=CC(C(=O)O)=C12 |
C15H20O4 | C/C1=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C\CC1 |
C48H84NO8P | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC |
C27H36O14 | C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H](OCC)C1=CC=C(O)C(O)=C1 |
C42H51NO15 | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4C=CC(=O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
C13H18O2 | [2H]C([2H])([2H])[C@H](C(=O)O)C1=CC=C(CC(C)C)C=C1 |
C15H10O6 | O=C1C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C(O)=C2O |
C21H36O5 | CC1=C2C[C@H](C(C)(C)OC3OC(C)C(O)C(O)C3O)CCC2(C)CCC1 |
C51H94O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
C23H32O2 | CC[C@H](OC(=O)C1=CC=CC=C1)C(C)(C)/C=C/[C@H]1CC=C(C)C1(C)C |
C11H17NO7 | N#C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO |
C23H23N3O6 | CC1(C)CC(=O)C2=C(O)C=C(OCC(=O)NCCC3=NC(C4=CC=CC=C4)=NO3)C=C2O1 |
C30H50O2 | C[C@H]1C(=O)CCC2[C@]3(C)CCC4(C)[C@@H]5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@]4(C)C3CC[C@@]21C |
C17H23NO3 | COC1=CC=C2CN(C)CC[C@@]34CC[C@H](O)C[C@@H]3OC1=C24 |
C20H18O10 | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=C([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C(O)=C12 |
C25H28O6 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2O[C@H](C3=CC(O)=CC(O)=C3)CC(=O)C2=C1O |
C12H20N4O4 | COCC(=O)NC[C@H]1OC[C@@H](NCC2=CNC=N2)[C@@H]1O |
C26H46N2O22 | C/[N+]([O-])=N/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]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]3O)[C@H]2O)[C@H]1O |
C20H25N2O4P | COP(=O)(OC)[C@@H](C1=CC=CC=C1)N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C21H26O12 | CC(CC(=O)O)(CC(=O)O)O[C@@H]1O[C@H](COC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O |
C22H30O3 | CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(C(=O)O)=CC=C1O |
C12H18O5 | CCC[C@@H]1OCC2=C([C@H]1O)[C@@H](O)[C@@H](O)CC2=O |
C20H34O2 | CC(C)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@]1(C)CC[C@@](C)(O)[C@@H]3C[C@@]231 |
C24H21N3O5 | O=C1NC2=CC=C(C3=CC=CO3)C=C2C(=O)N2CCN(C(=O)COC3=CC=CC=C3)C[C@H]12 |
C26H35N3O2 | COC1=CC=C([C@H]2C[C@H](NCC3=CC=C(C)C=C3)C[C@@H]2C(=O)N2CCN(C)CC2)C=C1 |
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