formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H22O5 | CCOC(=O)[C@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC=C(C4=CC=CC=C4)C=C3)OC2=C1 |
C17H20O4 | C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(C)=O)C[C@H]12 |
C26H32O2 | CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(=CC1=CC=CC=C1)CC1=CC=CC=C1 |
C10H14O2 | CC1=CC(C)(C)C(CO)=CC1=O |
C22H30O4 | C/C(=C\CC1=CC(C(=O)O)=CC=C1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C |
C30H26O14 | CO[C@@]12O[C@]1([C@]13O[C@@]1(OC)C(=O)C1=CC4=C(C(=O)O[C@H](C)C4)C(O)=C1C3O)C(O)C1=C(C=C3C[C@@H](C)OC(=O)C3=C1O)C2=O |
C27H41NO8 | CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 |
C45H60O15 | COC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H]5OC6O[C@@]3(O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]63[C@@H]4[C@@H](OC(C)=O)C[C@@H]25)C(=O)[C@]23[C@H](O)[C@@]4(O)OC5O[C@H]2[C@H]1C[C@H](OC(C)=O)[C@H]3[C@@]51CCCC(C)(C)[C@@H]41 |
C13H20O5 | COC(=O)CCCC[C@@]1(OC)OC(=O)C(C)=C1C |
C23H25N3O5 | COC1=CC=C(CCNC(=O)COC2=CC=C3N=C4CCCN4C(=O)C3=C2)C=C1OC |
C29H26N4O3 | CC1C2=C(C[C@H]3C(=O)N(C4=CC=CC=C4C(=O)NCCC4=CC=CC=C4)C(=O)N13)C1=CC=CC=C1N2 |
C12H22O4 | C=C(C)[C@H](CC[C@@H](C)CCOC(C)=O)OO |
C48H92O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C65H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C20H36N2O3 | CCN(CC)CC[C@H]1CN(C(=O)C2CCCCC2)CC[C@H]1CC(=O)O |
C20H28O6 | CO[C@H]1C[C@]2(CC[C@]3(CC[C@H]4OC(=O)[C@@]5(C)CCC[C@@]3(C)[C@@H]45)O2)C(=O)O1 |
C16H24O4 | CCCCCC(=O)C1=CC(O)=C(CCCC)C(O)=C1O |
C25H32O10 | COC1=CC([C@H]2OC3=C(O)C=C(CCCO)C=C3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O |
C57H100O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C47H65NO9 | CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@]3(O)CC[C@H]1[C@@]23CCC1=CC(O)=CC(N2CC[C@@]3(CCCC[C@H]3CO)C2=O)=C1 |
C37H48O13 | C=C1[C@@H](OC(=O)C(C)C)[C@H]2[C@@H](O)[C@](C)(OC(C)=O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C1=CC=CC=C1 |
C26H21NO5 | CC1=C2OCN(CC3=CC=C4OCOC4=C3)CC2=CC2=C1OC(=O)C=C2C1=CC=CC=C1 |
C20H37BrO2 | CC[C@](C)(O)CC[C@]1(O)[C@@H](C)CC[C@H]2C(C)(C)[C@H](Br)CC[C@]21C |
C30H36N4O6 | CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(O)=NC2=CC=CC=C2C1=O)C(=O)NCC1CCC(C(=O)O)CC1 |
C22H24BrNO4 | CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](C2=CC=CC=C2Br)C2=C(CCCC2=O)N1 |
C27H44O4 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CC(O)C(O)C(C)C |
C22H22O6 | CCOC(=O)[C@H](C)OC1=CC=C2C(=O)C(=CC3=CC=C(OCC)C=C3)OC2=C1 |
C17H26O5 | CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C[C@@H](CO)CC[C@]3(C)[C@]1(C)[C@]21CO1 |
C15H17NO5 | COCCNC(=O)COC1=CC=C2C(C)=CC(=O)OC2=C1 |
C26H23NO6 | COC1=CC=C(OC)C(NC(=O)COC2=CC=C3C(=O)C(C4=CC=CC=C4)=C(C)OC3=C2)=C1 |
C26H32O6 | CC(=O)OC(CC=C(C)C)/C(C)=C/[C@@H](O)C/C(C)=C/COC1=CC=C2C=CC(=O)OC2=C1 |
C16H13O7 | COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C[C]3O2)=CC=C1O |
C6H10O6 | O=C(CO)[C@@H](O)[C@H](O)C(=O)CO |
C47H90O6 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C38H52O11 | C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@H](OC(=O)/C=C/C=C/CCCCC)[C@@H](OC(C)=O)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@H](OC(C)=O)O[C@H]3OC(C)=O |
C30H42N4O4 | CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)NC3=CC(C)=CC(C)=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C13H14Br2N2O2 | CC(=O)NCCCOC1=C(Br)C=C(CC#N)C=C1Br |
C55H106O6 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
C28H32N6O3 | O=C(C[C@@H]1CCNC[C@@H]1CC1=NOC(C2=CC=CC=N2)=C1)N1CCC(N2C(=O)NC3=CC=CC=C32)CC1 |
C26H44O9 | C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@H](C[C@H]2O[C@@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O |
C15H9ClO5 | CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C(Cl)=C3C(=O)C2=C1 |
C25H40O | C/C1=C/C[C@]2(C)CC[C@@H]([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H]2CC[C@H](C)/C2=C/C1 |
C15H13Cl2NO2 | COC1=CC=C(CNC(=O)C2=CC=C(Cl)C(Cl)=C2)C=C1 |
C15H24O2 | C[C@@H]1CC[C@@H](C(C)(C)O)[C@H]2C=C(C=O)CC[C@H]21 |
C28H40O | CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C27H24N2O3S2 | O=C(CSC1=NC2=C(C(=O)N1CC1=CC=CO1)C1(CCCC1)CC1=CC=CC=C12)C1=CC=CS1 |
C65H78N4O9 | CCC[C@H]1[C@@H]2C[C@H](C[C@H]3C#C[C@@H](C4=CC=CC=C4)C4=CC(O)=C(OC)C=C4CCC(=O)[C@H](O)C(=O)[C@@H]3C2)[C@H](CC[C@H](O)CC)C2=CC=NC(=C2)NC2=CC=C3C=CC(=C(O)C3=C2)C[C@H](O)CNC[C@@H](C)C2=CNC(=C2)C[C@H]1O |
C26H34O9 | CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)OC2CC[C@@]3(C)O[C@]1(O)[C@@H]2C |
C13H14ClN3O4S | CS(=O)(=O)N1CCN2C(=O)C3=CC=C(Cl)C=C3NC(=O)[C@H]2C1 |
C4H6N4O2 | NC1=NC(O)=C(N)C(O)=N1 |
C17H24Br2O5 | C#C[C@@H](Br)O[C@H]1C[C@@H](O)[C@@H](C[C@H](OC(C)=O)[C@@H](Br)C/C=C/CC)O1 |
C15H22O3 | CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(C)CC1)[C@]31CO1 |
C36H48O3 | C[C@@H](CC=C(C1=CC=CC=C1)C1=CC=CC=C1)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C20H22N2O2 | COC1=CC=C2NC=C(CCNC(=O)C3=CC=C(C)C(C)=C3)C2=C1 |
C43H68O16 | CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)C(C)=O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@H]1O |
C47H90O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C |
C30H46O8 | COC1C(O)[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@H]3C2)OC(C)[C@H]1O |
C19H24N2 | CC[C@H]1C=C2CC[C@H]3NC4=CC=CC=C4[C@]34CCN(C1)[C@H]24 |
C9H16O2 | C[C@H]1CCC[C@@]2(CCCO2)O1 |
C51H98O6 | CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C14H20N2O3 | CC(C)CNC(=O)C1=C(O)C2=C(CCCC2)NC1=O |
C13H17NO | CC1=CC2=C(C(=O)CC(C)(C)C2)C(C)=N1 |
C27H30N2O8 | C/C=C1/C[N+]2=CC=C3C(=C2C[C@@H]1/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC)[N-]C1=CC=CC=C13 |
C22H28N2O3 | CC(C)CCNC(=O)[C@H]1[C@@H]2C(=O)N(CC3=CC=CC=C3)C[C@@]23C=C[C@@]1(C)O3 |
C19H22O3 | C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@]12O |
C10H12O3 | CC(=O)[C@H](O)C1=CC=C(C)C=C1O |
C25H31N5O2 | O=C(CCC1=NC(C2=CC=NC=C2)=NO1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 |
C15H11Cl3N2O | OC1=CC=C(Cl)C=C1C1=NN[C@@H](C2=CC=C(Cl)C=C2Cl)C1 |
C15H14O9S | O=S(=O)(O)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2 |
C27H39NO2 | CC1=CN=C([C@H](C)C2CCC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)C(O)=C1 |
C6H10O4 | CC(=O)OC(C)(C)C(=O)O |
C22H26N4O3 | C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O |
C30H38O14 | CC(=O)O[C@H]1[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@H]1OC(C)=O |
C57H100O6 | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C44H88NO7P | CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C72H78O40 | O=C(C=CC1=CC=C(O)C(O)=C1)OC[C@@H]1O[C@@H](OC2=CC=C(/C=C/C(=O)OC[C@@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4O[C@H](COC(=O)C=CC5=CC=C(O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)C=C2O)[C@H](O)[C@@H](... |
C34H39NO15 | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@](COC(=O)C2=CC=CN=C2)([C@H]1OC(=O)C1=COC=C1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]3(C)O |
C18H25N5O3 | COCC(=O)NC1=CC=C(C2=NOC([C@@H]3CCCN3CC(C)C)=N2)C=N1 |
C22H25NO8 | CC/C=C/[C@@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)C1=CC=CC=C1)[C@H]2O |
C16H18O7 | C[C@H]1O[C@@H](CCO)C[C@]2(O)C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O |
C20H18O8 | COC1=CC(C(C2=C(O)C=C(C)OC2=O)C2=C(O)C=C(C)OC2=O)=CC=C1O |
C28H38O7 | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 |
C20H31NO8 | C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12 |
C22H21Br4N3O8 | COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(C3CNC(=O)O3)C=C1Br)[C@@H]2O |
C12H17N5O3 | CCOC(=O)CCNC1=NC(=O)N(C)C2=C1N=CN2C |
C16H26 | C=C1CC/C=C(/C)CC[C@]2(C)[C@@H]1CC2(C)C |
C15H20O3 | CC1=C2C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 |
C47H72N10O13 | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1/N=C(\O)[C@H](CCCNC(=N)N)/N=C(\O)C[C@H](C(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](C)/N=C(\O)[C@H](CO)/N=C(\O)CC[C@H](C(=O)O)/N=C(\O)[C@H]1C |
C13H12O4 | O=C1C=C[C@@H]2O[C@H](C3=CC=CC=C3)[C@@H](O)[C@H]2O1 |
C15H25N3S | C[C@@H]1CC2=C(C[C@@H]1/C=N/N=C(/N)S)C(C)(C)CCC2 |
C8H7BrClNO3 | O=C1C[C@]2(O)C=C(Cl)C(=O)[C@@H](Br)[C@@H]2N1 |
C59H66O30 | COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/C4=CC=C(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)[C@H](O)[C@H]5O)C=C4)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)=CC(OC)=C1O |
C33H34N4O2 | CC1=CC=CC=C1C1C2=C(C[C@H]3C(=O)N(C4CCN(CC5=CC=CC=C5)CC4)CC(=O)N13)C1=CC=CC=C1N2 |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C21H30O5 | CC(C)=CC[C@@]12C[C@H](C(C)(C)O)[C@@](C)(C1=O)C(O)=C(C(=O)C(C)C)C2=O |
C19H24O9 | CC(=O)OCC1=C2C(=C[C@]3(C)CC[C@@](O)(O3)[C@@](C)(O)C[C@H]2OC(C)=O)OC1=O |
C25H41N | C[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/C3CCCCC3)CC[C@@H]12 |
C27H25N3O.ClH | C/C=C1/C[N+]2(CC3=CC=C(C#N)C=C3)CC[C@]34C(=C(C=O)C1C[C@@H]32)NC1=CC=CC=C14.[Cl-] |
C20H25N3O5 | CC1=NN(C)C(C)=C1CNC(=O)COC1=CC(O)=C2C(=O)CC(C)(C)OC2=C1 |
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