formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H10O5 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=C(O)C=C12 |
C19H22O3 | O=C(CCC1=CC=C(O)C=C1)C[C@@H](O)CCC1=CC=CC=C1 |
C5H8N2O2 | N#CCC[C@H](N)C(=O)O |
C13H16O6 | COC1=CC=C(C(=O)O[C@@H]2CO[C@H](CO)[C@H]2O)C=C1 |
C16H18O2 | CC1=CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=CC3=O |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C20H24O7 | C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C\C)[C@@H](C(=C)C=O)[C@@](C)([C@@H]1CO1)[C@@H]2O |
C64H100O31 | 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]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H... |
C15H24 | C=C1CCC2C13CC[C@@H](C)[C@H](C3)C2(C)C |
C12H12O5 | COC1=CC(OC)=C2C(=O)C=COC2=C1OC |
C28H26O6 | COC1=CC=CC(COC2=CC=C3C4=C(CCC4)C(=O)OC3=C2OCC2=CC=CC(OC)=C2)=C1 |
C19H18N2O3 | COC1=CC=C(C(=O)N2CC[C@]3(C2)C(=O)NC2=CC=CC=C23)C=C1 |
C19H34O4 | CCCCC/C=C\[C@@H]1O[C@H]1[C@@H](O)CCCCCCCC(=O)OC |
C16H20N2O5 | CC(C)NC(=O)COC1=C2OCOC2=CC2=C1C(=O)N(C)CC2 |
C20H24N2O4 | CCNC1=CC(C)=C(O)[C@H]2C(=O)C3=C(O)C(C)=CC(NCC)=C3C(=O)[C@H]12 |
C26H23ClN4O | CN1C(=O)[C@@H]2CCC[C@]23N(C2=CC=CC=C2)N=C(C2=CC=C(Cl)C=C2)N3C2=CC=CC=C21 |
C24H21NO4 | CCOC1=CC=CC=C1NC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(OC)C=C12 |
C29H33N3O3 | COC1=CC=CC=C1CCNC(=O)C1=CC=CC=C1N1CCC(NC(=O)C2=CC=CC=C2C)CC1 |
C9H17N3O5 | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O |
C16H25NO2 | C/C(=C1\C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCCC[C@H]1CO |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
C6H11NO3S | C[C@H]1C[S+]([O-])C[C@@H](C(=O)O)N1 |
C24H20BrN3O4 | COC1=CC=C(OC2=CN=C(N)N=C2C2=CC=C(OCC3=CC=C(Br)C=C3)C=C2O)C=C1 |
C21H28O3 | CC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C/C1=CCCC1=O |
C25H33N5O2 | CN(C)C1=CC=C(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NC4=CC=CC=C4)N3C2)C=C1 |
C49H79N4O15P | CN[C@@H](COC)[C@H](O)[C@H](O)C(=O)NCC[C@H](C)C1=NC(/C=C/C[C@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)=CO1 |
C16H20O5 | C[C@H]1CCC[C@H](CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1 |
C17H17N3O7 | O=C(O)C[C@H](NC(=O)COC1=CC=C2N=C3CCCN3C(=O)C2=C1)C(=O)O |
C50H96O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC |
C12H22O | C=C[C@@]1(O)C[C@@H](C(C)C)CC[C@H]1C |
C26H38O6 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 |
C12H16N2O2S | N=C(N)SCCCCOC(=O)C1=CC=CC=C1 |
C43H62N2O8 | CCC[C@@H]1CC[C@H]2[C@H](CO)[C@H]([C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)C5=CC(=O)[C@@H]6C[C@@H](O)[C@@H](O)C[C@@]67C[C@@H](C6=CC=C(N)[NH+]=C6)C=C[C@H](C[C@]34C)[C@@H]57)O[C@@H]2CC1 |
C17H12N4O3 | O=C1C=C(C2=CC=CC=C2)C2=CC=C(OCC3=NN=NN3)C=C2O1 |
C15H10Cl2O5 | COC1=C(Cl)C(C)=C2C(=O)C3=C(O)C=C(O)C=C3OC2=C1Cl |
C10H16 | C=C(C)[C@H]1C=C[C@H](C)CC1 |
C18H14O5 | COC1=CC=C(C2=CC3=CC=C(OC(C)=O)C=C3OC2=O)C=C1 |
C22H34O5 | C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@H](C)[C@@H]1[C@]32O |
C23H30O9 | C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 |
C32H44O5 | COC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)C(=O)C[C@@H]23)C1(C)C |
C40H44N4O7S | CC1=C(C)C(S(=O)(=O)NC(=N)NCC2=CC=C(C[C@H](NC(=O)OCC3C4=CC=CC=C4C4=CC=CC=C43)C(=O)O)C=C2)=C(C)C2=C1OC(C)(C)CC2 |
C22H36O5 | CC(=O)O[C@@]1(C)CC[C@H](C(C)C)[C@H]2C3OC(C[C@]4(C)O[C@@]3(C)CC[C@H]4O)[C@H]21 |
C21H34N4O3S | COC1=CC=CC=C1N1CCN(C[C@H]2C[N@]3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1 |
C30H36ClN3O4 | O=C(NC1=CC=C(Cl)C=C1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCC1=CCCCC1)[C@H]3C(=O)NC1CCCCC1 |
C14H17NO7 | N#CCC1=CC=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C27H52O5 | CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC |
C10H18O | CC(C)[C@]12CC[C@](C)(O)C1C2 |
C21H19N3O2 | CN1C=C(C(=O)NCCC2=CNC3=CC=CC=C23)C2=CC=CC=C2C1=O |
C59H110O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C27H32N2O6S | COC1=CC=C([C@H](CC(=O)NCCC2=CC=C(OC)C(OC)=C2)NS(=O)(=O)C2=CC=C(C)C=C2)C=C1 |
C16H16O5 | C[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(C=C[C@@H]1O)[C@@H]32 |
C15H18O3 | C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@]34O[C@H](C[C@H]4C)[C@H]12 |
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 |
C22H34O4 | C=C1CC2OC([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)CC[C@@H]1OC(C)=O |
C22H26O8 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(=C)[C@]1(O)CC=C(C)[C@H]21 |
C46H91NO10 | CCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC |
C15H22O | CC1=CC(=O)[C@@H]2[C@H]3[C@H](C(C)C)CC[C@]2(C)[C@@H]13 |
C26H28O14 | CC1=CC(O)=C2C(=O)C3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O[C@@H]4OC[C@](O)(CO)[C@H]4O)C=C3C(=O)C2=C1 |
C15H18O3 | C=C1CCC2=C(C)C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](O)[C@H]12 |
C31H24O9 | CC1=CC=C([C@@H]2CC(=O)C3=C(C=C(O)C(C4=C(O)C=C(O)C5=C4O[C@H](C4=CC=C(O)C=C4)CC5=O)=C3O)O2)C=C1 |
C47H74O16 | C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO |
C28H48O3 | CC(C)[C@H](C)C[C@H](O)[C@@H](C)C1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
C20H13BrN4O2 | O=C(C1=NC=C(C2=CNC3=C(O)C=CC=C23)N1)C1=CNC2=CC(Br)=CC=C12 |
C38H72O6 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C |
C14H14O6 | C[C@]12C[C@@H](O)[C@@H](O)C=C1C1=CC(O)=CC(O)=C1C(=O)O2 |
C20H26O5 | COC1=CC(CC[C@@H](O)C[C@H](O)CCC2=CC=C(O)C=C2)=CC=C1O |
C14H28O2 | CC(C)CCCCCCC(=O)OCC(C)C |
C24H33N5O4S | COC1=CC=C(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCC2=C3N=CN2)C=C1OC |
C56H82O7 | C=C1CC[C@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(=C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C |
C46H88O6 | CC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C41H49NO14 | C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]2[C@H]1OC(C)=O |
C23H19NO2 | O=C1C(O)=C(C2=CC=CC=C2)[C@H](C2=CC=CC=C2)N1CC1=CC=CC=C1 |
C15H16N6O2 | COC1=CC=C(NC(=O)CCNC2=NC=NC3=C2N=CN3)C=C1 |
C20H22O6 | C=C1C[C@@H]2OC(=O)C(=C)C2[C@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O |
C25H28N4O5 | COC1=CC=C(CN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C2=O)C=C1 |
C36H52O3 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(=O)C5=CC=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C20H18O6 | COC1=CC=C(C2=CC(=O)OC3=C(C)C(O[C@H](C)C(=O)O)=CC=C23)C=C1 |
C31H42O14 | C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC[C@@]1(C)C(C(=O)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)=CCC[C@@H]21 |
C25H21NO5 | CC1=C(C(=O)NC2=CC=C3OCCOC3=C2)C2=CC(OCC3=CC=CC=C3)=CC=C2O1 |
C64H124O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C18H40NO6P | CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)O |
C29H42O5 | CC(=O)O[C@H]1CC2[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)C3C[C@H](OC(C)=O)[C@]2(C)C2=C1C=CO2 |
C56H108O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C15H14Cl2NO | CC1=CC(C)=C[N+](CC(=O)C2=CC=C(Cl)C(Cl)=C2)=C1 |
C19H16O6 | C[C@@]1(O)C=CC2=C(OC1)C(O)=CC1=C2OC(C2=CC(O)=CC(O)=C2)=C1 |
C21H23NO4 | COC1=CC2=C(C=C1OC)C1=CC3=CC=C(OC)C(OC)=C3CN1CC2 |
C16H17NO3 | C[C@@H]1COC(C2=CC3=C(C=N2)OC(C)(C)C=C3)=CC1=O |
C12H15ClN2O7 | N[C@H]1[C@@H](OC2=CC=C([N+](=O)[O-])C=C2Cl)O[C@H](CO)[C@@H](O)[C@@H]1O |
C22H20O10 | COC1=CC(=O)OC([C@H]2C3(O)[C@H](O)C4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)C2=CC=CC=C2)=C1 |
C41H28O27 | O=C(O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@@H](O)O[C@@H]1COC2=O |
C15H24 | C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CCC=C(C)C |
C24H36N4O5 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1C2=CC=CC=C2NC(=O)[C@@H]1C(C)C)C(=O)O |
C67H120O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C20H20O5 | CC1=C(C)C2=CC(=O)C3=C(O)C4=C(O[C@@H](C)C4)C(O)=C3[C@@]2(C)CC1=O |
C32H40O9 | C/C=C(\C)C(=O)O[C@@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@H]3CC(=O)O[C@@H](C4=COC=C4)[C@]3(C)CC[C@@H]12 |
C28H20O7 | OC1=CC=C(C2=C3C4=CC(O)=CC(O)=C4[C@@H](C4=CC=C(O)C=C4)[C@H](O)C4=C3C(=CC(O)=C4)O2)C=C1 |
C21H18O5 | COC1=CC=CC2=C(O)C=CC([C@@H]3CCC(=O)C4=C(O)C=CC(O)=C43)=C12 |
C35H52O6 | C=C(C)[C@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1 |
C28H35N5O2 | COC1=CC=CC=C1C1=NN(C)C([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)C2=CC=C(N(C)C)C=C2)=C1 |
C26H34O2 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/C3=CC=CC=C3)C[C@H]12 |
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