formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C23H24N4O4 | COC1=CC=C(CN2C(=O)N[C@@H](CC(=O)NCCC3=CNC4=CC=CC=C34)C2=O)C=C1 |
C35H62O8 | CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@@H](O)CC[C@H](O)[C@H]2CC[C@H](CCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1 |
C9H12N4O2 | COC1=NC(N)=NC(CC(=O)C2CC2)=N1 |
C59H94O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C27H26N2O7 | COC1=CC=C(C2=NN3[C@H](C2)C2=CC=CC(OC)=C2O[C@@H]3C2=CC=C(OC)C(OC)=C2C(=O)O)C=C1 |
C30H52OS | CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C |
C20H28O4 | C=C1CC[C@H](O)C(=C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 |
C68H116O27 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCCC(CCCCC)O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O[C@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C |
C30H36O15 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]3OC(C4=CC=C(O)C(O)=C4)CO[C@@H]3O[C@@H]2CO)=CC=C1O |
C26H19N3O7 | CC(C)N1NC(=O)C2=C(C3=CC=C(C4=CC=C(C(=O)O)C=C4)O3)C3=C(N=C21)C1=CC=C(O)C(O)=C1O3 |
C14H24N2O4S2 | CCCCN(C)C[C@@H]1OC[C@H](NS(=O)(=O)C2=CC=CS2)[C@H]1O |
C25H30N2O6 | COC1=CC=C(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2C2=CC=C(OC)C(OC)=C2)C=C1C |
C27H43NO | C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34CN2C1 |
C27H44O4 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C33H37NO8 | COC1=CC=C(C(CC(=O)NCC2=CC=CO2)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)C=C1 |
C13H8I2O | O=C(C1=CC=C(I)C=C1)C1=CC=C(I)C=C1 |
C25H36O4 | CC(C)=CCC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3C[C@@H](O)C(C)=C[C@H]3O2)O1 |
C41H30O26 | O=C(OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]21)C1=CC(O)=C(O)C(O)=C1 |
C13H9ClN2O2 | OC1=CC=C(N2N=C3C=CC(O)=CC3=C2Cl)C=C1 |
C15H27N5O2 | CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](N)CN23)CC1 |
C13H12N2O5 | COC1=CC=C(NC(=O)C2=CC(=O)C(OC)=CO2)C=N1 |
C23H25NO6 | CCOC1=CC=CC=C1OC1=C(C)OC2=C3CN(CCOC)COC3=CC=C2C1=O |
C17H23NO4 | CC(C)=CCC[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O |
C19H28O4 | CCCCCC[C@@H](O)/C=C/C(=O)CCC1=CC=C(O)C(OC)=C1 |
C21H26O6 | C=C1CC[C@H](O)C(C)(C)[C@@H]1C/C=C(/CC(=O)C1=CC(O)=CC=C1O)C(=O)O |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C26H37NO4 | CCC1(C)C[C@](CCNCC2=CC=C(OC)C(OC)=C2)(C2=CC=CC=C2OC)CCO1 |
C25H25NO4 | CCCC1=CC(=O)OC2=CC(C)=CC(OCC(=O)C3=C(C)N(C)C4=CC=CC=C34)=C12 |
C48H69N3O2 | CC1=C2C[C@]34[C@@]5(CCC[C@H]5CCO[C@H]5CC[C@@H]6[C@H](CC[C@@H]7NCN[C@H]67)C5)C[C@@H](C)[C@@]2(CC1)[C@@]3(C)CC=C1C=C[C@@]23C=C[C@]14[N@@]1C[C@]12CC[C@@H]3CCCO |
C18H21NO7 | COC1=CC2=C(C=C1O)C(=O)O[C@@H]1[C@@H](OC)[C@@H]3O[C@@]34CCN(C)[C@H]4[C@]21O |
C45H74O5 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C65H108O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C26H36O9 | CC(=O)O[C@H]1[C@@H]2[C@](C=O)(CO)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)C(=O)C[C@@H]1C2(C)C |
C24H39NO4 | C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C |
C46H74O17 | CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 |
C28H48N2O2 | C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C |
C39H44N2O8 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=C(OC)C4=C1[C@@H](CC1=CC(O)=C(OC)C(=C1)OC1=CC=C(C=C1)C[C@H]3N(C)CC2)N(C)CC4 |
C22H36O3 | C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C |
C15H19NO3 | COC1=CC2=C(C=C1OC)C(=O)NC1(CCCC1)C2 |
C22H34O5 | CC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC[C@]3(COC(=O)C3)O2)C2(C)CCCC(C)(C)[C@H]12 |
C34H45N3O5 | COC1=CC(CCC(=O)CC(=O)CCCC2CCCCC2)=CC([C@@H](C2=CC=NC(N)=C2)[C@H](CO)CC2=CCC=N2)=C1O |
C11H14O2 | CC[C@@H](C)C1=CC=C(C(=O)O)C=C1 |
C22H18O5 | COC1=CC=C(C2=C(CC(=O)O)C3=C(O2)C2=CC=CC=C2C(OC)=C3)C=C1 |
C28H34O6 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1=CC=CC=C1 |
C40H70O4 | CCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C |
C17H16N2O4 | COC1=CC=C(N2C=NC3=CC=C(OC)C=C3C2=O)C(OC)=C1 |
C20H28O5 | C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(CO)CCC=C(C)CC/C=C(\C)[C@@H]2O |
C20H19N3O | CC1=CC=C2C(=C1)C=CN2CCC(=O)NC1=CC=CC2=C1C=CN2 |
C22H28N2O6 | CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1 |
C19H20N2O5 | COC1=CC(C(=O)N[C@H]2CC3=CC=CC=C3NC2=O)=CC(OC)=C1OC |
C10H14BrIO4 | CCCC(O)C1=C(Br)[C@](CI)(OC)OC1=O |
C40H60N10O12S2 | CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)C(CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O |
C25H26N6O6 | NC(=O)NCCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C29H43NO11 | C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@H]1O |
C19H16N2O2 | OC1=CC=C2NC3=C([C@@H](O)CC4=CC=CC=C4)N=CC=C3C2=C1 |
C23H28O8 | COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)C[C@@H](C)[C@](C)(O)[C@H]2O |
C20H30O3 | C=C([C@@H]1C[C@@H](O)[C@]2(C)C3CC[C@@H](C)C3[C@H]12)[C@@H]1O[C@@H]1[C@@H]1OC1(C)C |
C54H84O23 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[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(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO |
C21H16O7 | COC1=CC2=C(O)C3=C(C(=O)CO3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC |
C23H29N3O5 | COC1=CC=C(CN2C(=O)C[C@H]3[C@H](CNC(=O)C4=NOC(C)=C4)[C@@H](C)C[C@H]32)C(OC)=C1 |
C22H34O6 | CC(=O)O[C@@H]1CC[C@@]2(C)C3CC[C@@H]4C[C@@]3([C@@H](O)CC2[C@@]1(C)CO)[C@H]1O[C@@]41CO |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C |
C26H28O6 | CO[C@@H]1C(=O)C2=C(O)C3=C(OC(C)(C)C=C3)C(CC=C(C)C)=C2O[C@@H]1C1=CC=C(O)C=C1 |
C15H16N4OS | C1=CC=C2C(=C1)N=C1COC[C@H](CNCC3=NC=CS3)N12 |
C18H26N4O | O=C1N(C2CCCCC2)C[C@H]2CN(CC3=CC=CN=C3)CCN12 |
C53H88O23 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC(=O)[C@@H]6[C@@H]([C@@](O)(CC=CC(C)(C)O)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)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 |
C15H20O5 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12 |
C19H17NO7 | COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H]2C3=CC=CC=C3[C@H]1C2(C#N)C(=O)OC |
C7H9NO2 | CN1C=CC=C(C(=O)O)C1 |
C25H33NO3 | CC(C)OC1=CC=C([C@H](CC(=O)N[C@H]2CCOC(C)(C)C2)C2=CC=CC=C2)C=C1 |
C52H100O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C23H24O11 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@H]2OC[C@@H](C3=CC=C(O)C(O)=C3)O[C@@H]2[C@@H](O)[C@@H]1O |
C23H23N3O5 | COC1=CC=CC=C1CN1C(=O)[C@@H]2C(C(C)O)NC3(C(=O)NC4=CC=CC=C43)[C@@H]2C1=O |
C24H34O8 | C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)[C@H]3O |
C19H25N5OS2 | C=CCNC1=NN=C(SCC(=O)N2CCN(C3=CC=CC(C)=C3C)CC2)S1 |
C25H36N2O3 | COC1=CC=C(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3CC3)C=C2C)C=C1 |
C41H70O5 | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC |
C27H27NO8 | COC1=CC=C([C@H](CC(=O)O)NC(=O)CCC2=C(C)C3=CC4=C(C=C3OC2=O)OC=C4C)C=C1OC |
C12H12N2O2 | O=C(O)[C@H]1CC2=C(CN1)NC1=CC=CC=C21 |
C34H60O3 | CCCCCCCCCCCC/C=C\CC[C@H]1O[C@H]1CCCCCCCCCCCC1=C[C@H](C)OC1=O |
C28H25NO3 | CCOC1=CC=C(N2C(=O)[C@@H]3[C@@H](C2=O)C2C4=CC=CC=C4C3(CC)C3=CC=CC=C32)C=C1 |
C22H23NO6 | COC1=C(C)C(=O)C(C)=C([C@H]2CC/C(=C/C(C)=C/C3=CC=C([N+](=O)[O-])C=C3)O2)O1 |
C28H34O10 | CC(=O)O[C@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C4=CC(=O)O[C@H]4O)OC(=O)[C@H]4OC43[C@]12C |
C22H31NO4 | C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@]12[C@@H]4C[C@H]3[C@@H]1[N@+]([O-])(CC)C[C@]4(C)CC[C@@H]2O |
C16H26O3 | C=C1CC[C@H](O)[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 |
C23H34O5 | CC1=C(O)[C@](C)(CCCCC[C@@H](C)CCCCC2=CC=C(O)C=C2)OOC1=O |
C23H22N4O4 | O=C(NC1=CC=C([C@H]2OCC(=O)N(CC3=CC=CC=C3)[C@@H]2CO)C=C1)C1=CN=CC=N1 |
C21H27N5O4 | COCC1=CN(C[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3C(=O)NCC2=CC3=C(C=C2)OCO3)N=N1 |
C29H37N3O3 | O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC=CC=C3CN3CCOCC3)C(=O)N1C2 |
C44H84O6 | CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C16H16N2O4 | C=CCC1=C(OCC(=O)O)C=CC2=C1C(=O)N(CC=C)C=N2 |
C11H10O5 | COC1=C(C)C=C(C(=O)O)C2=C1COC2=O |
C20H34O5 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)O)[C@H]2C[C@@H]1OO2 |
C15H24O4 | C=C(CO)C1(O)[C@H]2[C@@H](CC=C(C)[C@@H]2O)[C@H](C)C[C@@H]1O |
C40H42O16 | OC[C@H]1O[C@@H](OC2=CC=C(/C=C\C3=CC(O)=C4C(=C3)O[C@@H](C3=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C3)[C@@H]4C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C27H26N2O5 | COC1=CC=C(CN2C=C(C(=O)NCC3=CC=C(OC)C(OC)=C3)C3=CC=CC=C3C2=O)C=C1 |
C22H27NO5 | COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1[C@H](C2)N(C)CC3 |
C30H32BrN3O5 | COC1=CC=CC=C1CN1C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=C(Br)C=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C23H37NO6 | CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](O)(C[C@@H]6OC)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14 |
C14H22O | CCC(=O)/C=C/C[C@H]1CC=C(C)C1(C)C |
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